LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.61315 3.61315 3.61315 Created orthogonal box = (0 0 0) to (4.42518 2.55488 120.991) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.90025 5.10976 6.25816 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 = 10.4596 ghost atom cutoff = 10.4596 binsize = 5.22982, bins = 1 1 24 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.443 | 4.443 | 4.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -403.8275 -403.8275 2792.7062 -2812.3353 -2812.3353 14002.789 -403.8275 0 100 -404.45115 -404.45115 332.30669 284.20165 411.47853 301.2399 -404.45115 0 200 -404.45805 -404.45805 8.4166908 33.505811 125.08139 -133.33713 -404.45805 0 300 -405.00669 -405.00669 622.48995 1357.0947 85.454884 424.92025 -405.00669 0 400 -405.2364 -405.2364 -495.30199 -310.1933 -1283.4059 107.69325 -405.2364 0 500 -405.3073 -405.3073 -704.08498 -1287.67 -140.89391 -683.69105 -405.3073 0 600 -405.33811 -405.33811 -280.66847 117.81416 -603.86316 -355.9564 -405.33811 0 700 -405.34839 -405.34839 -98.533579 25.399306 -241.60368 -79.396367 -405.34839 0 800 -405.35433 -405.35433 163.24984 319.56946 -322.03881 492.21888 -405.35433 0 900 -405.35814 -405.35814 15.315148 -2.5633783 26.993199 21.515625 -405.35814 0 1000 -405.35984 -405.35984 15.454608 10.069093 10.565573 25.729157 -405.35984 0 1100 -405.36202 -405.36202 24.209478 114.95468 35.552135 -77.878376 -405.36202 0 1200 -405.36297 -405.36297 20.963166 6.4460271 24.457388 31.986082 -405.36297 0 1300 -405.36474 -405.36474 -7.4042044 20.815574 -62.089317 19.06113 -405.36474 0 1400 -405.36582 -405.36582 36.149213 31.645431 124.86053 -48.058318 -405.36582 0 1500 -405.36678 -405.36678 40.903903 -1.3494789 103.32439 20.736798 -405.36678 0 1600 -405.36697 -405.36697 9.6546394 2.8269513 17.839893 8.2970743 -405.36697 0 1700 -405.36735 -405.36735 4.6991861 -7.2574447 10.973805 10.381198 -405.36735 0 1800 -405.36778 -405.36778 -1.4843521 10.010372 -1.5144569 -12.948972 -405.36778 0 1900 -405.36782 -405.36782 -7.4169631 14.924466 -1.6695323 -35.505823 -405.36782 0 2000 -405.36788 -405.36788 -6.6800595 0.51178361 -11.253627 -9.2983352 -405.36788 0 2100 -405.36792 -405.36792 -0.40163634 -1.9881389 -4.7710775 5.5543074 -405.36792 0 2200 -405.36795 -405.36795 -8.0075631 -1.8851226 -7.5373571 -14.60021 -405.36795 0 2300 -405.36796 -405.36796 -12.01905 -9.2252092 -29.45991 2.627971 -405.36796 0 2400 -405.368 -405.368 14.902437 9.3548577 6.1157798 29.236673 -405.368 0 2500 -405.36802 -405.36802 -0.17484962 8.9010361 -8.7286137 -0.69697122 -405.36802 0 2600 -405.36802 -405.36802 3.6551181 1.851697 6.93021 2.1834472 -405.36802 0 2700 -405.36803 -405.36803 -3.2063689 -8.2989666 -3.2364109 1.9162708 -405.36803 0 2800 -405.36803 -405.36803 3.494303 3.0820476 3.2996159 4.1012454 -405.36803 0 2900 -405.36803 -405.36803 0.42719521 3.371677 -0.43104373 -1.6590476 -405.36803 0 3000 -405.36803 -405.36803 0.59415321 1.7724313 0.15615382 -0.14612545 -405.36803 0 3100 -405.36803 -405.36803 2.4522878 3.9992213 1.6934141 1.6642279 -405.36803 0 3200 -405.36803 -405.36803 -1.5199152 -2.6134769 -2.9958698 1.049601 -405.36803 0 3300 -405.36803 -405.36803 -0.0036033052 0.49502029 -0.48783205 -0.017998155 -405.36803 0 3342 -405.36803 -405.36803 0.52756836 0.46323797 0.27755516 0.84191196 -405.36803 0 Loop time of 80.3181 on 1 procs for 3342 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.827496266 -405.368033511 -405.368033511 Force two-norm initial, final = 13.6884 0.000930982 Force max component initial, final = 11.9553 0.000718797 Final line search alpha, max atom move = 1 0.000718797 Iterations, force evaluations = 3342 6684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.967 | 59.967 | 59.967 | 0.0 | 74.66 Neigh | 13.228 | 13.228 | 13.228 | 0.0 | 16.47 Comm | 2.6538 | 2.6538 | 2.6538 | 0.0 | 3.30 Output | 0.021975 | 0.021975 | 0.021975 | 0.0 | 0.03 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.447 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7454 ave 7454 max 7454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43268 ave 43268 max 43268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43268 Ave neighs/atom = 373 Neighbor list builds = 1621 Dangerous builds = 923 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 3342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3342 -403.8028 -403.8028 2464.7135 2587.9526 -8881.3021 13687.49 -403.8028 0 3400 -404.99882 -404.99882 -482.72532 -453.74313 -28.118968 -966.31386 -404.99882 0 3500 -405.27947 -405.27947 -894.05777 492.30799 -3019.1858 -155.29546 -405.27947 0 3600 -405.34363 -405.34363 -263.76001 -247.61295 -373.37799 -170.28908 -405.34363 0 3700 -405.35074 -405.35074 -148.06819 -375.67166 -177.03555 108.50263 -405.35074 0 3800 -405.35224 -405.35224 2.4859849 28.554072 2.1786361 -23.274753 -405.35224 0 3900 -405.3531 -405.3531 31.692422 81.091971 -6.9234015 20.908697 -405.3531 0 4000 -405.35328 -405.35328 -3.3640729 -4.3267044 -14.004929 8.2394149 -405.35328 0 4100 -405.35425 -405.35425 -0.77861269 1.0255571 -21.526466 18.165071 -405.35425 0 4200 -405.35458 -405.35458 -4.3392202 2.641044 -29.851125 14.19242 -405.35458 0 4300 -405.35465 -405.35465 4.6254173 40.819844 -47.214645 20.271053 -405.35465 0 4400 -405.35482 -405.35482 2.2745104 1.2171313 1.6077215 3.9986783 -405.35482 0 4500 -405.35485 -405.35485 -8.1802965 -8.9191786 2.7166934 -18.338404 -405.35485 0 4600 -405.35486 -405.35486 7.0318702 -9.0039988 18.099117 12.000492 -405.35486 0 4700 -405.35487 -405.35487 3.8364874 10.126343 -0.44920147 1.8323207 -405.35487 0 4800 -405.35488 -405.35488 1.8759115 4.9335694 -3.9539775 4.6481427 -405.35488 0 4900 -405.35488 -405.35488 0.59944769 2.4169846 -5.495053 4.8764115 -405.35488 0 5000 -405.35488 -405.35488 -0.10184135 -6.7899464 1.191352 5.2930703 -405.35488 0 5100 -405.35488 -405.35488 4.4644265 4.1419044 5.1177412 4.1336338 -405.35488 0 5200 -405.35488 -405.35488 1.5136308 3.7114027 3.5594867 -2.729997 -405.35488 0 5300 -405.35489 -405.35489 -1.2333783 1.7564189 0.1911228 -5.6476766 -405.35489 0 5400 -405.35489 -405.35489 -0.94120145 -2.2487418 2.7168899 -3.2917525 -405.35489 0 5500 -405.35489 -405.35489 0.75938328 0.99260605 0.31472492 0.97081886 -405.35489 0 5600 -405.35489 -405.35489 -0.58964138 0.27860225 -1.7751697 -0.27235669 -405.35489 0 5700 -405.35489 -405.35489 -0.40504443 -0.29068218 -0.40094428 -0.52350683 -405.35489 0 5800 -405.35489 -405.35489 -0.14474752 -0.26771922 -0.24652085 0.079997506 -405.35489 0 5900 -405.35489 -405.35489 0.074919623 -0.027153503 -0.70603231 0.95794468 -405.35489 0 6000 -405.35489 -405.35489 -0.22807667 -0.24265875 -0.60699671 0.16542544 -405.35489 0 6100 -405.35489 -405.35489 0.039748315 -0.14349472 0.063790272 0.19894939 -405.35489 0 6200 -405.35489 -405.35489 0.04570262 -0.10014377 0.024030823 0.2132208 -405.35489 0 6300 -405.35489 -405.35489 -0.0019203071 0.0012451225 -0.0042913959 -0.002714648 -405.35489 0 6400 -405.35489 -405.35489 -0.0018291036 -0.0018897253 -0.001107164 -0.0024904215 -405.35489 0 6500 -405.35489 -405.35489 -0.00062718518 3.5597391e-05 -0.0028563216 0.00093916866 -405.35489 0 6600 -405.35489 -405.35489 -2.8510841e-06 -0.00010535169 9.7993425e-05 -1.1949902e-06 -405.35489 0 6700 -405.35489 -405.35489 -6.1651056e-06 7.2372775e-06 4.0684927e-06 -2.9801087e-05 -405.35489 0 6800 -405.35489 -405.35489 1.3597961e-06 1.2616976e-06 1.329871e-06 1.4878198e-06 -405.35489 0 6900 -405.35489 -405.35489 -1.8679401e-07 -1.4421771e-07 -2.5838023e-07 -1.577841e-07 -405.35489 0 6915 -405.35489 -405.35489 4.1814714e-07 7.5421843e-07 6.3342372e-08 4.368806e-07 -405.35489 0 Loop time of 77.5887 on 1 procs for 3573 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.80279897 -405.354887501 -405.354887501 Force two-norm initial, final = 15.1856 7.62022e-10 Force max component initial, final = 11.6862 6.41812e-10 Final line search alpha, max atom move = 1 6.41812e-10 Iterations, force evaluations = 3573 7140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.739 | 64.739 | 64.739 | 0.0 | 83.44 Neigh | 6.1088 | 6.1088 | 6.1088 | 0.0 | 7.87 Comm | 1.9872 | 1.9872 | 1.9872 | 0.0 | 2.56 Output | 0.0018139 | 0.0018139 | 0.0018139 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.752 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7397 ave 7397 max 7397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43268 ave 43268 max 43268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43268 Ave neighs/atom = 373 Neighbor list builds = 727 Dangerous builds = 410 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6915 -405.35489 -405.35489 4.1828984e-07 7.5423155e-07 6.3819329e-08 4.3681864e-07 -405.35489 0 7000 -405.35489 -405.35489 -5.0394708e-09 -1.1434311e-08 8.7582251e-09 -1.2442326e-08 -405.35489 0 7051 -405.35489 -405.35489 3.700719e-09 -7.6354146e-10 1.2686319e-08 -8.2062064e-10 -405.35489 0 Loop time of 2.71018 on 1 procs for 136 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.354887501 -405.354887501 -405.354887501 Force two-norm initial, final = 7.5542e-10 1.11988e-11 Force max component initial, final = 6.4365e-10 1.08263e-11 Final line search alpha, max atom move = 1 1.08263e-11 Iterations, force evaluations = 136 272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4313 | 2.4313 | 2.4313 | 0.0 | 89.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08875 | 0.08875 | 0.08875 | 0.0 | 3.27 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.00031304 | 0.00031304 | 0.00031304 | 0.0 | 0.01 Other | | 0.1897 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7397 ave 7397 max 7397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43267 ave 43267 max 43267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43267 Ave neighs/atom = 372.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7051 -405.34076 -405.34076 -4.6649964 -699.33471 604.66905 80.67067 -405.34076 0 7100 -405.34102 -405.34102 6.5698776 8.5821699 3.9081923 7.2192707 -405.34102 0 7200 -405.34102 -405.34102 -3.6253619 -3.0413242 -1.7768868 -6.0578747 -405.34102 0 7300 -405.34102 -405.34102 0.30577088 -0.49898744 0.17109192 1.2452082 -405.34102 0 7400 -405.34102 -405.34102 0.11127427 0.12047848 0.098665211 0.11467913 -405.34102 0 7500 -405.34102 -405.34102 -0.00095755343 -0.0023498233 -0.0023730739 0.001850237 -405.34102 0 7600 -405.34102 -405.34102 0.00012930431 0.00091189249 -0.0002566003 -0.00026737925 -405.34102 0 7700 -405.34102 -405.34102 -4.338555e-05 3.083007e-05 -0.00018654996 2.5563236e-05 -405.34102 0 7800 -405.34102 -405.34102 -2.0941687e-06 -5.5028723e-06 1.1603774e-06 -1.9400112e-06 -405.34102 0 7900 -405.34102 -405.34102 9.4327736e-09 6.9946674e-08 1.1330111e-09 -4.2781364e-08 -405.34102 0 7911 -405.34102 -405.34102 -4.2528501e-09 1.4305956e-08 -1.2620209e-08 -1.4444297e-08 -405.34102 0 Loop time of 17.2372 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 = -405.340758958 -405.341024817 -405.341024817 Force two-norm initial, final = 0.792881 2.10945e-11 Force max component initial, final = 0.596802 1.2326e-11 Final line search alpha, max atom move = 1 1.2326e-11 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.671 | 15.671 | 15.671 | 0.0 | 90.91 Neigh | 0.098333 | 0.098333 | 0.098333 | 0.0 | 0.57 Comm | 0.4036 | 0.4036 | 0.4036 | 0.0 | 2.34 Output | 0.00047326 | 0.00047326 | 0.00047326 | 0.0 | 0.00 Modify | 0.0019755 | 0.0019755 | 0.0019755 | 0.0 | 0.01 Other | | 1.062 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7387 ave 7387 max 7387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43322 ave 43322 max 43322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43322 Ave neighs/atom = 373.466 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 : 7911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7911 -405.30428 -405.30428 43.821632 -749.99881 634.34859 247.11512 -405.30428 0 8000 -405.30482 -405.30482 -4.1291076 -7.6121391 -5.9580323 1.1828486 -405.30482 0 8100 -405.30482 -405.30482 1.0147024 -0.81481326 0.88542572 2.9734948 -405.30482 0 8200 -405.30482 -405.30482 -0.17688375 -0.42964466 0.085281641 -0.18628824 -405.30482 0 8300 -405.30482 -405.30482 -7.1155351e-05 0.10619593 -0.024334528 -0.082074871 -405.30482 0 8400 -405.30482 -405.30482 0.0076721627 0.0021682087 0.0031771785 0.017671101 -405.30482 0 8500 -405.30482 -405.30482 0.0011205071 0.0003679679 0.00092721736 0.0020663359 -405.30482 0 8541 -405.30482 -405.30482 0.00062762693 0.00096903482 0.0012417511 -0.0003279051 -405.30482 0 Loop time of 13.0272 on 1 procs for 630 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.304284087 -405.30482219 -405.30482219 Force two-norm initial, final = 0.869232 1.50767e-06 Force max component initial, final = 0.640047 1.0594e-06 Final line search alpha, max atom move = 1 1.0594e-06 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.541 | 11.541 | 11.541 | 0.0 | 88.60 Neigh | 0.40976 | 0.40976 | 0.40976 | 0.0 | 3.15 Comm | 0.31521 | 0.31521 | 0.31521 | 0.0 | 2.42 Output | 0.00029826 | 0.00029826 | 0.00029826 | 0.0 | 0.00 Modify | 0.0014596 | 0.0014596 | 0.0014596 | 0.0 | 0.01 Other | | 0.759 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7424 ave 7424 max 7424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8541 -405.25443 -405.25443 82.773801 -731.31602 579.00855 400.62887 -405.25443 0 8600 -405.2552 -405.2552 10.221864 37.168306 -6.1808345 -0.32188062 -405.2552 0 8700 -405.25523 -405.25523 2.8697421 2.6660961 6.1169281 -0.17379769 -405.25523 0 8800 -405.25523 -405.25523 1.7625555 0.96779295 -0.25908975 4.5789633 -405.25523 0 8900 -405.25523 -405.25523 0.037934965 0.024211652 0.069163439 0.020429802 -405.25523 0 9000 -405.25523 -405.25523 0.27242231 0.19391198 0.31157453 0.31178043 -405.25523 0 9100 -405.25523 -405.25523 0.053721594 -0.051052076 0.0037888567 0.208428 -405.25523 0 9200 -405.25523 -405.25523 0.033753629 0.0343873 0.053206573 0.013667013 -405.25523 0 9300 -405.25523 -405.25523 7.3856931e-05 -0.00085483302 0.00036129419 0.00071510962 -405.25523 0 9400 -405.25523 -405.25523 1.0940711e-09 -7.4942227e-07 1.5577206e-07 5.9693243e-07 -405.25523 0 9500 -405.25523 -405.25523 -2.4346561e-08 -1.245443e-08 -2.8981176e-08 -3.1604077e-08 -405.25523 0 9507 -405.25523 -405.25523 8.683558e-08 9.9918317e-08 1.2687451e-07 3.3713916e-08 -405.25523 0 Loop time of 20.1277 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 = -405.254433737 -405.255226513 -405.255226513 Force two-norm initial, final = 0.87523 1.41374e-10 Force max component initial, final = 0.624134 1.08255e-10 Final line search alpha, max atom move = 1 1.08255e-10 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.422 | 17.422 | 17.422 | 0.0 | 86.56 Neigh | 0.7004 | 0.7004 | 0.7004 | 0.0 | 3.48 Comm | 0.66603 | 0.66603 | 0.66603 | 0.0 | 3.31 Output | 0.00047827 | 0.00047827 | 0.00047827 | 0.0 | 0.00 Modify | 0.043021 | 0.043021 | 0.043021 | 0.0 | 0.21 Other | | 1.295 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7423 ave 7423 max 7423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 Neighbor list builds = 92 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 9507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9507 -405.20025 -405.20025 104.87645 -664.22046 502.04593 476.80389 -405.20025 0 9600 -405.2011 -405.2011 2.3229687 -4.6512542 5.8679314 5.752229 -405.2011 0 9700 -405.2011 -405.2011 6.7419748 6.8822168 8.3758777 4.9678298 -405.2011 0 9800 -405.2011 -405.2011 0.095952617 -0.016927195 0.25775487 0.04703018 -405.2011 0 9900 -405.2011 -405.2011 -0.054990156 -0.48006824 -0.11702119 0.43211897 -405.2011 0 10000 -405.2011 -405.2011 -0.0084333338 -0.016356391 -0.018775002 0.0098313916 -405.2011 0 10013 -405.2011 -405.2011 -0.035670754 -0.081957114 -0.034982485 0.0099273378 -405.2011 0 Loop time of 10.7115 on 1 procs for 506 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.200252079 -405.201103378 -405.201103378 Force two-norm initial, final = 0.830136 7.69521e-05 Force max component initial, final = 0.56691 6.9979e-05 Final line search alpha, max atom move = 1 6.9979e-05 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.18 | 9.18 | 9.18 | 0.0 | 85.70 Neigh | 0.59519 | 0.59519 | 0.59519 | 0.0 | 5.56 Comm | 0.22472 | 0.22472 | 0.22472 | 0.0 | 2.10 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.00 Modify | 0.0011823 | 0.0011823 | 0.0011823 | 0.0 | 0.01 Other | | 0.7101 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7431 ave 7431 max 7431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43410 ave 43410 max 43410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43410 Ave neighs/atom = 374.224 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 10013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10013 -405.14936 -405.14936 99.893133 -558.07669 408.26021 449.49588 -405.14936 0 10100 -405.15008 -405.15008 -7.7718289 -4.3096861 -18.46163 -0.54417038 -405.15008 0 10200 -405.15008 -405.15008 -2.5330735 -0.8666311 -4.9910874 -1.7415019 -405.15008 0 10300 -405.15008 -405.15008 -0.18296246 2.388297 -2.4514161 -0.48576821 -405.15008 0 10400 -405.15008 -405.15008 0.002661084 0.68627126 -0.4558253 -0.2224627 -405.15008 0 10500 -405.15008 -405.15008 -0.014035961 -0.025417836 -0.023648321 0.0069582752 -405.15008 0 10536 -405.15008 -405.15008 0.0016513058 0.051331986 -0.059770636 0.013392567 -405.15008 0 Loop time of 10.8165 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 = -405.149359572 -405.150076925 -405.150076925 Force two-norm initial, final = 0.715422 7.05862e-05 Force max component initial, final = 0.476353 5.10122e-05 Final line search alpha, max atom move = 1 5.10122e-05 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2396 | 9.2396 | 9.2396 | 0.0 | 85.42 Neigh | 0.41683 | 0.41683 | 0.41683 | 0.0 | 3.85 Comm | 0.40321 | 0.40321 | 0.40321 | 0.0 | 3.73 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.00 Modify | 0.0012031 | 0.0012031 | 0.0012031 | 0.0 | 0.01 Other | | 0.7555 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43422 ave 43422 max 43422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43422 Ave neighs/atom = 374.328 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 : 10536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10536 -405.10776 -405.10776 95.202529 -402.02398 316.79414 370.83742 -405.10776 0 10600 -405.10822 -405.10822 2.8626117 -7.3862658 19.637569 -3.6634677 -405.10822 0 10700 -405.10823 -405.10823 0.82544065 2.9108587 -2.3644419 1.9299051 -405.10823 0 10800 -405.10823 -405.10823 0.30126418 0.3213532 0.22748627 0.35495306 -405.10823 0 10900 -405.10823 -405.10823 0.61817678 0.53355963 0.54462404 0.77634666 -405.10823 0 11000 -405.10823 -405.10823 0.19023246 0.22024634 0.20106061 0.14939043 -405.10823 0 11100 -405.10823 -405.10823 -0.090772434 -0.019158096 -0.19652722 -0.056631988 -405.10823 0 11200 -405.10823 -405.10823 0.023186433 -0.024764788 -0.0069992884 0.10132338 -405.10823 0 11300 -405.10823 -405.10823 2.3703544e-05 0.00011996041 -3.2731426e-05 -1.6118354e-05 -405.10823 0 11336 -405.10823 -405.10823 3.1985084e-06 -3.7479567e-05 -2.9034752e-05 7.6109844e-05 -405.10823 0 Loop time of 16.4007 on 1 procs for 800 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.107757133 -405.108228529 -405.108228529 Force two-norm initial, final = 0.549604 7.86962e-08 Force max component initial, final = 0.343179 6.49662e-08 Final line search alpha, max atom move = 1 6.49662e-08 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.597 | 14.597 | 14.597 | 0.0 | 89.00 Neigh | 0.2728 | 0.2728 | 0.2728 | 0.0 | 1.66 Comm | 0.42668 | 0.42668 | 0.42668 | 0.0 | 2.60 Output | 0.00037646 | 0.00037646 | 0.00037646 | 0.0 | 0.00 Modify | 0.022194 | 0.022194 | 0.022194 | 0.0 | 0.14 Other | | 1.082 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43406 ave 43406 max 43406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43406 Ave neighs/atom = 374.19 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 11336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11336 -405.08008 -405.08008 55.543421 -271.6207 180.47622 257.77474 -405.08008 0 11400 -405.08028 -405.08028 -9.1145742 -13.59014 -15.824003 2.0704209 -405.08028 0 11500 -405.08029 -405.08029 1.6669048 5.2540545 -0.21277755 -0.040562584 -405.08029 0 11600 -405.08029 -405.08029 -0.028302336 -0.81316735 0.97183479 -0.24357444 -405.08029 0 11700 -405.08029 -405.08029 -0.079035963 -0.62197542 0.0091217003 0.37574583 -405.08029 0 11800 -405.08029 -405.08029 -0.047660155 -0.080663926 -0.059562981 -0.0027535579 -405.08029 0 11900 -405.08029 -405.08029 -0.063067299 -0.12188217 -0.053332938 -0.013986786 -405.08029 0 12000 -405.08029 -405.08029 -0.0011812466 -0.0070664827 -0.0015520588 0.0050748016 -405.08029 0 12100 -405.08029 -405.08029 -8.7617398e-06 2.4379932e-05 -4.895195e-05 -1.713202e-06 -405.08029 0 12200 -405.08029 -405.08029 -9.7917467e-08 -9.3546968e-08 1.2210269e-08 -2.124157e-07 -405.08029 0 12260 -405.08029 -405.08029 -2.4562496e-08 -3.3542092e-08 -9.9725404e-09 -3.0172855e-08 -405.08029 0 Loop time of 18.7213 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 = -405.080079397 -405.080290395 -405.080290395 Force two-norm initial, final = 0.361742 5.31429e-11 Force max component initial, final = 0.231881 2.86395e-11 Final line search alpha, max atom move = 1 2.86395e-11 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.711 | 16.711 | 16.711 | 0.0 | 89.26 Neigh | 0.21082 | 0.21082 | 0.21082 | 0.0 | 1.13 Comm | 0.5493 | 0.5493 | 0.5493 | 0.0 | 2.93 Output | 0.00045514 | 0.00045514 | 0.00045514 | 0.0 | 0.00 Modify | 0.022444 | 0.022444 | 0.022444 | 0.0 | 0.12 Other | | 1.227 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7439 ave 7439 max 7439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 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 : 12260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12260 -405.06849 -405.06849 30.647761 -100.14741 67.300307 124.79038 -405.06849 0 12300 -405.06853 -405.06853 3.5137296 5.108107 9.8889463 -4.4558645 -405.06853 0 12400 -405.06854 -405.06854 0.82634831 -0.1140194 1.1865922 1.4064721 -405.06854 0 12500 -405.06854 -405.06854 -0.83676947 2.5118974 -5.041286 0.019080274 -405.06854 0 12600 -405.06854 -405.06854 0.3060328 -0.039110703 -0.033808284 0.9910174 -405.06854 0 12700 -405.06854 -405.06854 0.0096297609 0.1593478 0.023437704 -0.15389623 -405.06854 0 12800 -405.06854 -405.06854 0.037010361 0.0031375363 0.080902045 0.026991502 -405.06854 0 12900 -405.06854 -405.06854 0.0052487696 0.030476617 -0.0032465129 -0.011483795 -405.06854 0 13000 -405.06854 -405.06854 0.001025283 0.0019169368 0.0013217964 -0.0001628841 -405.06854 0 13100 -405.06854 -405.06854 -1.2876461e-05 1.9997316e-05 -5.1217603e-05 -7.409096e-06 -405.06854 0 13200 -405.06854 -405.06854 3.9775625e-08 3.9735917e-08 3.7835961e-08 4.1754999e-08 -405.06854 0 13212 -405.06854 -405.06854 -8.198654e-09 -4.3489112e-08 5.0076005e-09 1.3885549e-08 -405.06854 0 Loop time of 19.1801 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 = -405.068491613 -405.068537923 -405.068537923 Force two-norm initial, final = 0.151431 4.67533e-11 Force max component initial, final = 0.106537 3.71305e-11 Final line search alpha, max atom move = 1 3.71305e-11 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.009 | 17.009 | 17.009 | 0.0 | 88.68 Neigh | 0.20446 | 0.20446 | 0.20446 | 0.0 | 1.07 Comm | 0.66068 | 0.66068 | 0.66068 | 0.0 | 3.44 Output | 0.00054932 | 0.00054932 | 0.00054932 | 0.0 | 0.00 Modify | 0.002161 | 0.002161 | 0.002161 | 0.0 | 0.01 Other | | 1.303 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 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 : 13212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13212 -405.07397 -405.07397 -8.4309449 62.696563 -39.37652 -48.612877 -405.07397 0 13300 -405.07398 -405.07398 -1.0270039 -0.31762811 -2.2623804 -0.50100318 -405.07398 0 13400 -405.07398 -405.07398 -1.9475494 -0.59978016 -3.859211 -1.383657 -405.07398 0 13500 -405.07398 -405.07398 0.33594728 -0.3515454 1.2741452 0.085242008 -405.07398 0 13600 -405.07398 -405.07398 0.14566581 0.14216816 -0.22805001 0.52287928 -405.07398 0 13700 -405.07398 -405.07398 -0.004957677 -0.0069571013 -0.0032778012 -0.0046381283 -405.07398 0 13800 -405.07398 -405.07398 0.00056527758 0.00097860847 0.00041390852 0.00030331574 -405.07398 0 13801 -405.07398 -405.07398 -0.0044119652 -0.0045739986 -0.0046974186 -0.0039644784 -405.07398 0 Loop time of 11.8579 on 1 procs for 589 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.073970356 -405.073984899 -405.073984899 Force two-norm initial, final = 0.0779852 6.94793e-06 Force max component initial, final = 0.0535271 4.01046e-06 Final line search alpha, max atom move = 1 4.01046e-06 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.855 | 10.855 | 10.855 | 0.0 | 91.54 Neigh | 0.048087 | 0.048087 | 0.048087 | 0.0 | 0.41 Comm | 0.26623 | 0.26623 | 0.26623 | 0.0 | 2.25 Output | 0.020699 | 0.020699 | 0.020699 | 0.0 | 0.17 Modify | 0.0013659 | 0.0013659 | 0.0013659 | 0.0 | 0.01 Other | | 0.6668 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43418 ave 43418 max 43418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43418 Ave neighs/atom = 374.293 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 : 13801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13801 -405.09591 -405.09591 -52.185166 198.83148 -152.88887 -202.49811 -405.09591 0 13900 -405.09605 -405.09605 3.9566167 3.5567978 0.38203938 7.9310128 -405.09605 0 14000 -405.09605 -405.09605 -0.74147245 -1.2064374 -0.035007226 -0.98297273 -405.09605 0 14100 -405.09605 -405.09605 0.66672115 0.40968527 2.6045348 -1.0140566 -405.09605 0 14200 -405.09605 -405.09605 0.1038399 0.11552361 0.10510507 0.090891012 -405.09605 0 14300 -405.09605 -405.09605 -0.00091961357 -0.052009541 -0.040098722 0.089349423 -405.09605 0 14400 -405.09605 -405.09605 -0.011343449 -0.0050857287 -0.0025108175 -0.0264338 -405.09605 0 14500 -405.09605 -405.09605 0.0079918937 0.0082614019 0.0099758197 0.0057384594 -405.09605 0 14600 -405.09605 -405.09605 -5.05467e-05 -4.621303e-05 -5.0317643e-05 -5.5109428e-05 -405.09605 0 14700 -405.09605 -405.09605 2.3603835e-07 -1.7644844e-07 5.0638795e-07 3.7817555e-07 -405.09605 0 14800 -405.09605 -405.09605 -3.7173539e-09 -3.3905287e-08 3.3496348e-09 1.940359e-08 -405.09605 0 14900 -405.09605 -405.09605 -2.8879574e-10 -1.2598675e-09 1.6984428e-09 -1.3049625e-09 -405.09605 0 14908 -405.09605 -405.09605 2.5648632e-09 -4.2361931e-09 9.0260152e-09 2.9047675e-09 -405.09605 0 Loop time of 22.5543 on 1 procs for 1107 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.095910855 -405.096054377 -405.096054377 Force two-norm initial, final = 0.281241 9.23763e-12 Force max component initial, final = 0.172881 7.7061e-12 Final line search alpha, max atom move = 1 7.7061e-12 Iterations, force evaluations = 1107 2214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.123 | 20.123 | 20.123 | 0.0 | 89.22 Neigh | 0.24809 | 0.24809 | 0.24809 | 0.0 | 1.10 Comm | 0.54958 | 0.54958 | 0.54958 | 0.0 | 2.44 Output | 0.00054574 | 0.00054574 | 0.00054574 | 0.0 | 0.00 Modify | 0.022969 | 0.022969 | 0.022969 | 0.0 | 0.10 Other | | 1.61 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7440 ave 7440 max 7440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43384 ave 43384 max 43384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43384 Ave neighs/atom = 374 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 : 14908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14908 -405.13235 -405.13235 -91.951044 329.7693 -275.8673 -329.75513 -405.13235 0 15000 -405.13272 -405.13272 -7.6697157 -4.3988699 -14.536905 -4.0733726 -405.13272 0 15100 -405.13273 -405.13273 0.38969399 -0.40365768 1.0847592 0.48798044 -405.13273 0 15200 -405.13273 -405.13273 0.56542513 0.71407143 0.48632023 0.49588371 -405.13273 0 15300 -405.13273 -405.13273 0.024438844 0.1022582 0.22872151 -0.25766318 -405.13273 0 15400 -405.13273 -405.13273 -0.055761108 -0.0073737797 -0.049150684 -0.11075886 -405.13273 0 15500 -405.13273 -405.13273 -0.0043925811 -0.0042732169 -0.0057085036 -0.0031960228 -405.13273 0 15600 -405.13273 -405.13273 -0.00023377977 -0.00044980896 -0.00070083867 0.00044930834 -405.13273 0 15700 -405.13273 -405.13273 -2.7686017e-07 7.1712052e-09 -5.3826754e-07 -2.9948418e-07 -405.13273 0 15774 -405.13273 -405.13273 5.0050154e-09 8.7839719e-09 -4.6078621e-09 1.0838936e-08 -405.13273 0 Loop time of 17.8761 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 = energy tolerance Energy initial, next-to-last, final = -405.132350108 -405.132726727 -405.132726727 Force two-norm initial, final = 0.471929 2.08225e-11 Force max component initial, final = 0.281527 9.25369e-12 Final line search alpha, max atom move = 1 9.25369e-12 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.991 | 15.991 | 15.991 | 0.0 | 89.45 Neigh | 0.2884 | 0.2884 | 0.2884 | 0.0 | 1.61 Comm | 0.4733 | 0.4733 | 0.4733 | 0.0 | 2.65 Output | 0.037018 | 0.037018 | 0.037018 | 0.0 | 0.21 Modify | 0.0019794 | 0.0019794 | 0.0019794 | 0.0 | 0.01 Other | | 1.084 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7441 ave 7441 max 7441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43416 ave 43416 max 43416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43416 Ave neighs/atom = 374.276 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 : 15774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15774 -405.17979 -405.17979 -94.272531 508.71208 -359.48932 -432.04035 -405.17979 0 15800 -405.18037 -405.18037 5.3247203 -1.2154011 16.624691 0.56487084 -405.18037 0 15900 -405.18043 -405.18043 -7.4949066 -13.332104 -5.2281877 -3.9244281 -405.18043 0 16000 -405.18043 -405.18043 -0.72307383 -1.148994 -3.322333 2.3021055 -405.18043 0 16100 -405.18043 -405.18043 0.35951651 0.99812745 0.84579919 -0.7653771 -405.18043 0 16200 -405.18043 -405.18043 -0.11004399 -0.21365848 0.0065461445 -0.12301964 -405.18043 0 16300 -405.18043 -405.18043 -0.037397089 0.074975049 -0.11122251 -0.075943807 -405.18043 0 16400 -405.18043 -405.18043 -0.0024305802 -0.0043067297 -0.0037039954 0.00071898445 -405.18043 0 16500 -405.18043 -405.18043 -0.0043441007 -0.0056738714 -0.0026822189 -0.0046762119 -405.18043 0 16600 -405.18043 -405.18043 4.8745232e-08 1.080957e-07 3.5143148e-08 2.996845e-09 -405.18043 0 16700 -405.18043 -405.18043 -5.0806468e-09 -1.5849172e-08 5.2084622e-09 -4.6012307e-09 -405.18043 0 16717 -405.18043 -405.18043 9.9787093e-09 2.0777548e-09 4.7839923e-08 -1.998155e-08 -405.18043 0 Loop time of 19.6336 on 1 procs for 943 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.179791377 -405.180432132 -405.180432132 Force two-norm initial, final = 0.657921 4.45621e-11 Force max component initial, final = 0.434262 4.08426e-11 Final line search alpha, max atom move = 1 4.08426e-11 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.255 | 17.255 | 17.255 | 0.0 | 87.89 Neigh | 0.65526 | 0.65526 | 0.65526 | 0.0 | 3.34 Comm | 0.4624 | 0.4624 | 0.4624 | 0.0 | 2.36 Output | 0.00052595 | 0.00052595 | 0.00052595 | 0.0 | 0.00 Modify | 0.0021923 | 0.0021923 | 0.0021923 | 0.0 | 0.01 Other | | 1.258 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7442 ave 7442 max 7442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43492 ave 43492 max 43492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43492 Ave neighs/atom = 374.931 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 16717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16717 -405.2328 -405.2328 -76.614997 654.21844 -453.13694 -430.92649 -405.2328 0 16800 -405.23358 -405.23358 -1.1519949 -2.3250047 0.93197242 -2.0629525 -405.23358 0 16900 -405.23358 -405.23358 0.047901954 -0.66325788 0.86160727 -0.054643529 -405.23358 0 17000 -405.23358 -405.23358 -0.076929125 -0.042879786 -0.087705418 -0.10020217 -405.23358 0 17100 -405.23358 -405.23358 -0.039248373 -0.041265212 -0.033272114 -0.043207791 -405.23358 0 17200 -405.23358 -405.23358 0.031942861 0.009098737 0.027874347 0.058855499 -405.23358 0 17279 -405.23358 -405.23358 0.0084599132 0.0015432781 -0.0057937256 0.029630187 -405.23358 0 Loop time of 11.574 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 = -405.232800605 -405.233581356 -405.233581356 Force two-norm initial, final = 0.783354 3.03421e-05 Force max component initial, final = 0.558434 2.52944e-05 Final line search alpha, max atom move = 1 2.52944e-05 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.094 | 10.094 | 10.094 | 0.0 | 87.22 Neigh | 0.28069 | 0.28069 | 0.28069 | 0.0 | 2.43 Comm | 0.36426 | 0.36426 | 0.36426 | 0.0 | 3.15 Output | 0.00024676 | 0.00024676 | 0.00024676 | 0.0 | 0.00 Modify | 0.00126 | 0.00126 | 0.00126 | 0.0 | 0.01 Other | | 0.8332 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43562 ave 43562 max 43562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43562 Ave neighs/atom = 375.534 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 17279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17279 -405.28451 -405.28451 -105.20384 684.88105 -544.02327 -456.46929 -405.28451 0 17300 -405.28522 -405.28522 -58.373925 -67.6236 -77.734063 -29.764112 -405.28522 0 17400 -405.28533 -405.28533 -0.39429233 -5.9833049 -1.2482247 6.0486527 -405.28533 0 17500 -405.28534 -405.28534 1.2828823 -3.0066945 3.1153581 3.7399834 -405.28534 0 17600 -405.28534 -405.28534 2.0909459 2.5536177 1.7028481 2.016372 -405.28534 0 17700 -405.28534 -405.28534 0.14251722 0.41578053 0.23383302 -0.22206189 -405.28534 0 17800 -405.28534 -405.28534 -0.0053957845 -0.057847177 -0.012400722 0.054060545 -405.28534 0 17900 -405.28534 -405.28534 -0.042929221 -0.020801182 -0.03740245 -0.070584031 -405.28534 0 18000 -405.28534 -405.28534 -0.001085846 -0.0013875469 -0.00081696838 -0.0010530227 -405.28534 0 18100 -405.28534 -405.28534 -1.0491526e-06 -1.1149257e-06 -1.1431791e-06 -8.8935285e-07 -405.28534 0 18186 -405.28534 -405.28534 -5.4068173e-08 -4.3195905e-09 -8.4963807e-08 -7.2921122e-08 -405.28534 0 Loop time of 18.9839 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 = -405.284510467 -405.285336007 -405.285336007 Force two-norm initial, final = 0.851652 9.79003e-11 Force max component initial, final = 0.584569 7.25337e-11 Final line search alpha, max atom move = 1 7.25337e-11 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.271 | 16.271 | 16.271 | 0.0 | 85.71 Neigh | 0.81018 | 0.81018 | 0.81018 | 0.0 | 4.27 Comm | 0.39842 | 0.39842 | 0.39842 | 0.0 | 2.10 Output | 0.00046563 | 0.00046563 | 0.00046563 | 0.0 | 0.00 Modify | 0.042795 | 0.042795 | 0.042795 | 0.0 | 0.23 Other | | 1.461 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7424 ave 7424 max 7424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43557 ave 43557 max 43557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43557 Ave neighs/atom = 375.491 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 : 18186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18186 -405.32591 -405.32591 -66.568386 744.04831 -607.51312 -336.24035 -405.32591 0 18200 -405.32643 -405.32643 -26.282788 -42.882105 -21.09337 -14.87289 -405.32643 0 18300 -405.32651 -405.32651 7.6153182 4.1408249 -4.5214521 23.226582 -405.32651 0 18400 -405.32652 -405.32652 0.38627307 -0.094961004 2.7651218 -1.5113416 -405.32652 0 18500 -405.32652 -405.32652 -0.022662063 0.26491665 0.26884587 -0.60174871 -405.32652 0 18600 -405.32652 -405.32652 0.033221286 -0.042723174 -0.10459085 0.24697788 -405.32652 0 18700 -405.32652 -405.32652 0.015915663 0.061832248 0.10971023 -0.12379549 -405.32652 0 18790 -405.32652 -405.32652 0.015302481 0.095802089 0.036064794 -0.085959439 -405.32652 0 Loop time of 12.6393 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 = -405.325908197 -405.326516592 -405.326516592 Force two-norm initial, final = 0.874454 0.00014798 Force max component initial, final = 0.635018 8.17266e-05 Final line search alpha, max atom move = 1 8.17266e-05 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.066 | 11.066 | 11.066 | 0.0 | 87.55 Neigh | 0.46177 | 0.46177 | 0.46177 | 0.0 | 3.65 Comm | 0.33814 | 0.33814 | 0.33814 | 0.0 | 2.68 Output | 0.00031734 | 0.00031734 | 0.00031734 | 0.0 | 0.00 Modify | 0.021783 | 0.021783 | 0.021783 | 0.0 | 0.17 Other | | 0.7515 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43567 ave 43567 max 43567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43567 Ave neighs/atom = 375.578 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 : 18790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18790 -405.34764 -405.34764 -26.785584 726.27467 -625.18022 -181.4512 -405.34764 0 18800 -405.34795 -405.34795 5.1566012 0.34944199 5.1942659 9.9260957 -405.34795 0 18900 -405.34797 -405.34797 0.037196616 -3.2129262 -3.1492187 6.4737348 -405.34797 0 19000 -405.34797 -405.34797 0.2916538 0.6279197 2.0888163 -1.8417746 -405.34797 0 19100 -405.34798 -405.34798 -0.79451863 -0.55591185 -1.249356 -0.57828803 -405.34798 0 19200 -405.34798 -405.34798 0.01200749 -0.77643316 -1.4994367 2.3118923 -405.34798 0 19300 -405.34798 -405.34798 -0.04716125 -0.037301195 -0.096198278 -0.0079842781 -405.34798 0 19400 -405.34798 -405.34798 0.00031668119 0.012575924 -0.0093750014 -0.0022508789 -405.34798 0 19500 -405.34798 -405.34798 -0.00014766884 -0.034835686 0.036364058 -0.0019713783 -405.34798 0 19600 -405.34798 -405.34798 -8.7260931e-07 -1.3607816e-06 1.1618762e-06 -2.4189226e-06 -405.34798 0 19700 -405.34798 -405.34798 -1.3114474e-08 6.3931322e-09 -4.355793e-08 -2.1786233e-09 -405.34798 0 19739 -405.34798 -405.34798 3.0997361e-09 -1.4833117e-08 3.0759335e-08 -6.6270093e-09 -405.34798 0 Loop time of 19.4115 on 1 procs for 949 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.347637239 -405.347975242 -405.347975242 Force two-norm initial, final = 0.834187 3.70587e-11 Force max component initial, final = 0.619819 2.62593e-11 Final line search alpha, max atom move = 1 2.62593e-11 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.373 | 17.373 | 17.373 | 0.0 | 89.50 Neigh | 0.28315 | 0.28315 | 0.28315 | 0.0 | 1.46 Comm | 0.43354 | 0.43354 | 0.43354 | 0.0 | 2.23 Output | 0.00050712 | 0.00050712 | 0.00050712 | 0.0 | 0.00 Modify | 0.002131 | 0.002131 | 0.002131 | 0.0 | 0.01 Other | | 1.319 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7416 ave 7416 max 7416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43519 ave 43519 max 43519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43519 Ave neighs/atom = 375.164 Neighbor list builds = 36 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 19739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19739 -405.34102 -405.34102 0.31740561 622.09318 -645.83565 24.694694 -405.34102 0 19800 -405.34124 -405.34124 -1.1947494 -3.366193 -1.8046152 1.58656 -405.34124 0 19900 -405.34124 -405.34124 -1.8024022 -2.1493483 -3.4125979 0.15473957 -405.34124 0 20000 -405.34124 -405.34124 -0.23694859 0.22000604 -0.51224404 -0.41860777 -405.34124 0 20100 -405.34124 -405.34124 -0.003292543 0.045699724 0.04853159 -0.10410894 -405.34124 0 20200 -405.34124 -405.34124 0.00025715671 -0.0014216127 0.0010969509 0.0010961319 -405.34124 0 20300 -405.34124 -405.34124 -4.8618014e-06 -3.0901773e-06 -7.8118454e-06 -3.6833814e-06 -405.34124 0 20400 -405.34124 -405.34124 1.636086e-07 2.526603e-07 1.3589015e-07 1.0227534e-07 -405.34124 0 20429 -405.34124 -405.34124 1.47224e-08 1.8462676e-08 -1.9471025e-09 2.7651625e-08 -405.34124 0 Loop time of 13.9062 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 = -405.341023041 -405.341236419 -405.341236419 Force two-norm initial, final = 0.766056 3.9853e-11 Force max component initial, final = 0.55116 2.35978e-11 Final line search alpha, max atom move = 1 2.35978e-11 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.734 | 12.734 | 12.734 | 0.0 | 91.57 Neigh | 0.021975 | 0.021975 | 0.021975 | 0.0 | 0.16 Comm | 0.45432 | 0.45432 | 0.45432 | 0.0 | 3.27 Output | 0.00034618 | 0.00034618 | 0.00034618 | 0.0 | 0.00 Modify | 0.0015812 | 0.0015812 | 0.0015812 | 0.0 | 0.01 Other | | 0.6938 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7406 ave 7406 max 7406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43555 ave 43555 max 43555 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43555 Ave neighs/atom = 375.474 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20429 -405.2988 -405.2988 78.361596 527.87233 -661.70013 368.91259 -405.2988 0 20500 -405.29948 -405.29948 -7.0840874 -16.358251 -17.960214 13.066203 -405.29948 0 20600 -405.29949 -405.29949 -0.14332124 -0.27867134 1.4506996 -1.6019919 -405.29949 0 20700 -405.29949 -405.29949 -0.3997291 -0.029310161 0.13087747 -1.3007546 -405.29949 0 20800 -405.29949 -405.29949 -0.5380118 -0.9010652 -0.59165868 -0.12131151 -405.29949 0 20900 -405.29949 -405.29949 0.069799579 0.083200616 0.28181623 -0.15561811 -405.29949 0 21000 -405.29949 -405.29949 -0.00929382 -0.018496554 -0.040640468 0.031255562 -405.29949 0 21060 -405.29949 -405.29949 0.026700743 -0.0055032121 0.0049837709 0.080621669 -405.29949 0 Loop time of 13.3457 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 = -405.298797435 -405.299486313 -405.299486313 Force two-norm initial, final = 0.795653 9.374e-05 Force max component initial, final = 0.564699 6.87888e-05 Final line search alpha, max atom move = 1 6.87888e-05 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.631 | 11.631 | 11.631 | 0.0 | 87.15 Neigh | 0.61015 | 0.61015 | 0.61015 | 0.0 | 4.57 Comm | 0.37742 | 0.37742 | 0.37742 | 0.0 | 2.83 Output | 0.0002923 | 0.0002923 | 0.0002923 | 0.0 | 0.00 Modify | 0.0014141 | 0.0014141 | 0.0014141 | 0.0 | 0.01 Other | | 0.7255 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7397 ave 7397 max 7397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43551 ave 43551 max 43551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43551 Ave neighs/atom = 375.44 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 : 21060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21060 -405.21776 -405.21776 139.23653 365.77346 -625.6773 677.61342 -405.21776 0 21100 -405.21937 -405.21937 -26.947284 22.25451 -32.932419 -70.163942 -405.21937 0 21200 -405.21949 -405.21949 6.8468798 7.0780709 -16.203787 29.666356 -405.21949 0 21300 -405.2195 -405.2195 1.3276334 1.4811302 3.1415592 -0.6397893 -405.2195 0 21400 -405.2195 -405.2195 0.38699601 0.91155345 1.4907197 -1.2412851 -405.2195 0 21500 -405.2195 -405.2195 -0.20413107 -0.035175172 -0.5888748 0.011656774 -405.2195 0 21600 -405.2195 -405.2195 -0.098761317 -0.1719739 0.027157472 -0.15146752 -405.2195 0 21700 -405.2195 -405.2195 -0.059361781 -0.10714581 -0.20237395 0.13143441 -405.2195 0 21800 -405.2195 -405.2195 -0.00018968882 -0.0027739069 0.0012088824 0.00099595807 -405.2195 0 21900 -405.2195 -405.2195 -3.268923e-08 1.106785e-06 -8.2582076e-07 -3.790319e-07 -405.2195 0 22000 -405.2195 -405.2195 4.4799248e-09 3.629303e-09 -3.0126573e-09 1.2823129e-08 -405.2195 0 22083 -405.2195 -405.2195 4.1188674e-09 6.0842545e-09 1.1207193e-09 5.1516283e-09 -405.2195 0 Loop time of 21.6253 on 1 procs for 1023 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.217762929 -405.219502868 -405.219502868 Force two-norm initial, final = 0.871611 8.2949e-12 Force max component initial, final = 0.578245 5.19174e-12 Final line search alpha, max atom move = 1 5.19174e-12 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.85 | 18.85 | 18.85 | 0.0 | 87.16 Neigh | 1.0057 | 1.0057 | 1.0057 | 0.0 | 4.65 Comm | 0.4755 | 0.4755 | 0.4755 | 0.0 | 2.20 Output | 0.00049782 | 0.00049782 | 0.00049782 | 0.0 | 0.00 Modify | 0.0023692 | 0.0023692 | 0.0023692 | 0.0 | 0.01 Other | | 1.292 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7396 ave 7396 max 7396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43517 ave 43517 max 43517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43517 Ave neighs/atom = 375.147 Neighbor list builds = 102 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 : 22083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22083 -405.09916 -405.09916 199.27223 158.10468 -575.96315 1015.6752 -405.09916 0 22100 -405.10216 -405.10216 43.074409 111.11601 -222.75871 240.86592 -405.10216 0 22200 -405.10263 -405.10263 -4.6530309 1.9589643 -4.6662243 -11.251833 -405.10263 0 22300 -405.10266 -405.10266 1.8299275 3.9718909 3.178533 -1.6606413 -405.10266 0 22400 -405.10266 -405.10266 2.1022827 3.6021982 4.456165 -1.7515152 -405.10266 0 22500 -405.10266 -405.10266 0.60313256 -0.36395436 -0.39141515 2.5647672 -405.10266 0 22600 -405.10266 -405.10266 0.28111852 0.29695515 0.057639924 0.48876048 -405.10266 0 22700 -405.10266 -405.10266 -0.072672205 -0.18252986 -0.19213974 0.15665299 -405.10266 0 22800 -405.10266 -405.10266 0.0083867495 0.018734067 0.017011553 -0.010585372 -405.10266 0 22900 -405.10266 -405.10266 0.00011443008 7.8644638e-05 0.00014045364 0.00012419197 -405.10266 0 23000 -405.10266 -405.10266 1.2378684e-08 -2.7332452e-08 -6.6059594e-08 1.305281e-07 -405.10266 0 23100 -405.10266 -405.10266 -1.164509e-08 -1.2507138e-08 -1.1420996e-08 -1.1007137e-08 -405.10266 0 23124 -405.10266 -405.10266 8.6347992e-10 5.0835072e-08 -2.6200933e-08 -2.20437e-08 -405.10266 0 Loop time of 22.1605 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 = -405.099163214 -405.102659543 -405.102659543 Force two-norm initial, final = 1.05047 5.29395e-11 Force max component initial, final = 0.86683 4.33902e-11 Final line search alpha, max atom move = 1 4.33902e-11 Iterations, force evaluations = 1041 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.935 | 18.935 | 18.935 | 0.0 | 85.44 Neigh | 1.0039 | 1.0039 | 1.0039 | 0.0 | 4.53 Comm | 0.519 | 0.519 | 0.519 | 0.0 | 2.34 Output | 0.021008 | 0.021008 | 0.021008 | 0.0 | 0.09 Modify | 0.043297 | 0.043297 | 0.043297 | 0.0 | 0.20 Other | | 1.638 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7395 ave 7395 max 7395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43522 ave 43522 max 43522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43522 Ave neighs/atom = 375.19 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 : 23124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23124 -404.94928 -404.94928 304.54772 13.347937 -485.42007 1385.7153 -404.94928 0 23200 -404.95498 -404.95498 -0.097511769 10.541088 -16.160275 5.3266516 -404.95498 0 23300 -404.95507 -404.95507 -1.7759151 -4.31795 -3.7832958 2.7735005 -404.95507 0 23400 -404.95507 -404.95507 -0.46278956 -1.730177 -1.4856391 1.8274474 -404.95507 0 23500 -404.95507 -404.95507 -1.3157466 -0.7873344 0.97171981 -4.1316251 -404.95507 0 23600 -404.95507 -404.95507 0.036170926 0.10824064 0.24063527 -0.24036313 -404.95507 0 23700 -404.95507 -404.95507 0.036727185 0.12889572 0.25818443 -0.2768986 -404.95507 0 23800 -404.95507 -404.95507 0.28567225 -0.012294475 0.38430993 0.48500131 -404.95507 0 23900 -404.95507 -404.95507 0.022485578 -0.031354883 0.15431889 -0.055507277 -404.95507 0 24000 -404.95507 -404.95507 0.0074717465 0.0032314179 0.01292556 0.006258262 -404.95507 0 24100 -404.95507 -404.95507 0.010225209 0.0016283284 0.010780958 0.01826634 -404.95507 0 24139 -404.95507 -404.95507 -0.0025983572 -0.0030175075 -0.002348051 -0.002429513 -404.95507 0 Loop time of 21.6225 on 1 procs for 1015 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.949275901 -404.9550712 -404.9550712 Force two-norm initial, final = 1.31312 7.28146e-06 Force max component initial, final = 1.18283 2.57647e-06 Final line search alpha, max atom move = 1 2.57647e-06 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.907 | 18.907 | 18.907 | 0.0 | 87.44 Neigh | 0.97524 | 0.97524 | 0.97524 | 0.0 | 4.51 Comm | 0.59008 | 0.59008 | 0.59008 | 0.0 | 2.73 Output | 0.00050473 | 0.00050473 | 0.00050473 | 0.0 | 0.00 Modify | 0.0023975 | 0.0023975 | 0.0023975 | 0.0 | 0.01 Other | | 1.147 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7384 ave 7384 max 7384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43514 ave 43514 max 43514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43514 Ave neighs/atom = 375.121 Neighbor list builds = 112 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 24139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24139 -404.77767 -404.77767 326.34016 -195.38097 -424.54227 1598.9437 -404.77767 0 24200 -404.78512 -404.78512 -32.521116 -10.459497 -27.341984 -59.761867 -404.78512 0 24300 -404.78528 -404.78528 -9.9573024 -17.3187 -21.193562 8.6403541 -404.78528 0 24400 -404.78528 -404.78528 -0.71280238 -2.8538307 -0.37961038 1.095034 -404.78528 0 24500 -404.78528 -404.78528 -0.35434386 0.32726584 -0.15505938 -1.235238 -404.78528 0 24600 -404.78528 -404.78528 -0.26930431 -0.26795163 -0.20600163 -0.33395969 -404.78528 0 24700 -404.78528 -404.78528 0.056508686 0.13858585 0.19996351 -0.1690233 -404.78528 0 24800 -404.78528 -404.78528 0.015298528 -0.018795709 0.063377973 0.0013133192 -404.78528 0 24802 -404.78528 -404.78528 0.12645698 0.18348405 0.01551781 0.18036907 -404.78528 0 Loop time of 14.4426 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 = -404.77766831 -404.785284556 -404.785284556 Force two-norm initial, final = 1.49309 0.00022678 Force max component initial, final = 1.36517 0.000156724 Final line search alpha, max atom move = 1 0.000156724 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.337 | 12.337 | 12.337 | 0.0 | 85.42 Neigh | 0.90303 | 0.90303 | 0.90303 | 0.0 | 6.25 Comm | 0.32445 | 0.32445 | 0.32445 | 0.0 | 2.25 Output | 0.00037575 | 0.00037575 | 0.00037575 | 0.0 | 0.00 Modify | 0.0015376 | 0.0015376 | 0.0015376 | 0.0 | 0.01 Other | | 0.876 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7393 ave 7393 max 7393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43474 ave 43474 max 43474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43474 Ave neighs/atom = 374.776 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 : 24802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24802 -404.59414 -404.59414 348.41694 -344.53574 -361.43696 1751.2235 -404.59414 0 24900 -404.60284 -404.60284 -4.3231951 -8.3968292 -8.1061217 3.5333657 -404.60284 0 25000 -404.60286 -404.60286 -1.7904615 -4.854972 3.5362279 -4.0526403 -404.60286 0 25100 -404.60287 -404.60287 2.1875785 3.554202 2.5575424 0.45099112 -404.60287 0 25200 -404.60287 -404.60287 -0.12143787 2.2742046 -0.42396062 -2.2145575 -404.60287 0 25300 -404.60287 -404.60287 -1.0879538 0.94293376 -1.6570188 -2.5497763 -404.60287 0 25400 -404.60287 -404.60287 0.45561154 0.59081632 0.88570165 -0.10968335 -404.60287 0 25417 -404.60287 -404.60287 -0.069552542 -0.032767856 -0.0040011645 -0.17188861 -404.60287 0 Loop time of 13.3448 on 1 procs for 615 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.594136641 -404.602867795 -404.602867795 Force two-norm initial, final = 1.63165 0.000169782 Force max component initial, final = 1.49561 0.000146763 Final line search alpha, max atom move = 1 0.000146763 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.14 | 11.14 | 11.14 | 0.0 | 83.48 Neigh | 0.93678 | 0.93678 | 0.93678 | 0.0 | 7.02 Comm | 0.24189 | 0.24189 | 0.24189 | 0.0 | 1.81 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.00 Modify | 0.0014353 | 0.0014353 | 0.0014353 | 0.0 | 0.01 Other | | 1.025 | | | 7.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7384 ave 7384 max 7384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43387 ave 43387 max 43387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43387 Ave neighs/atom = 374.026 Neighbor list builds = 102 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 25417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25417 -404.40797 -404.40797 376.99834 -446.28459 -273.21811 1850.4977 -404.40797 0 25500 -404.41705 -404.41705 0.4925103 -51.721966 -59.143514 112.34301 -404.41705 0 25600 -404.41715 -404.41715 -0.24677513 3.9643671 0.96975726 -5.6744498 -404.41715 0 25700 -404.41716 -404.41716 -0.091517354 -3.5171833 0.71250753 2.5301237 -404.41716 0 25800 -404.41716 -404.41716 -0.72312478 0.69384863 0.38372045 -3.2469434 -404.41716 0 25900 -404.41716 -404.41716 -0.30745011 0.18345986 0.84585541 -1.9516656 -404.41716 0 26000 -404.41716 -404.41716 -0.12750882 0.91012767 -0.21375826 -1.0788959 -404.41716 0 26100 -404.41716 -404.41716 -0.80819097 -1.052471 -1.0750534 -0.29704852 -404.41716 0 26200 -404.41716 -404.41716 0.020996444 -0.050126767 -0.047205388 0.16032149 -404.41716 0 26300 -404.41716 -404.41716 -0.08182889 0.1744657 -0.059376359 -0.36057601 -404.41716 0 26400 -404.41716 -404.41716 -0.023670395 0.029790236 0.027961879 -0.1287633 -404.41716 0 26500 -404.41716 -404.41716 0.0044756089 0.013381005 0.0040810747 -0.0040352526 -404.41716 0 26600 -404.41716 -404.41716 0.0041410929 0.0027940634 0.0087034588 0.00092575651 -404.41716 0 26700 -404.41716 -404.41716 -0.0087995429 0.0019095231 -0.022512652 -0.0057954993 -404.41716 0 26800 -404.41716 -404.41716 -0.0014282727 -0.0017878218 -0.0017963747 -0.00070062148 -404.41716 0 26837 -404.41716 -404.41716 -0.0010022785 -0.0010036826 -0.00086491957 -0.0011382334 -404.41716 0 Loop time of 29.608 on 1 procs for 1420 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.407972773 -404.417157223 -404.417157223 Force two-norm initial, final = 1.71959 1.49624e-06 Force max component initial, final = 1.58087 9.72163e-07 Final line search alpha, max atom move = 1 9.72163e-07 Iterations, force evaluations = 1420 2840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.806 | 25.806 | 25.806 | 0.0 | 87.16 Neigh | 0.94288 | 0.94288 | 0.94288 | 0.0 | 3.18 Comm | 0.90494 | 0.90494 | 0.90494 | 0.0 | 3.06 Output | 0.00067925 | 0.00067925 | 0.00067925 | 0.0 | 0.00 Modify | 0.0033336 | 0.0033336 | 0.0033336 | 0.0 | 0.01 Other | | 1.95 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7393 ave 7393 max 7393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43340 ave 43340 max 43340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43340 Ave neighs/atom = 373.621 Neighbor list builds = 112 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 26837 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26837 -404.22759 -404.22759 385.86268 -484.06641 -201.36009 1843.0145 -404.22759 0 26900 -404.23618 -404.23618 9.108241 4.4441063 14.448765 8.4318514 -404.23618 0 27000 -404.23637 -404.23637 2.8472959 3.5552117 21.232204 -16.245528 -404.23637 0 27100 -404.23638 -404.23638 3.5903897 0.2841791 -0.98688207 11.473872 -404.23638 0 27200 -404.23638 -404.23638 -3.9897045 -5.8602817 3.4763047 -9.5851367 -404.23638 0 27300 -404.23638 -404.23638 -1.0987989 -1.0846252 -1.9474171 -0.2643543 -404.23638 0 27400 -404.23638 -404.23638 0.070828899 -0.16116359 0.13307145 0.24057883 -404.23638 0 27500 -404.23638 -404.23638 0.16528826 0.012455342 0.055386389 0.42802305 -404.23638 0 27600 -404.23638 -404.23638 -0.32617686 -0.42806731 -0.43731373 -0.11314954 -404.23638 0 27700 -404.23638 -404.23638 0.095043189 0.010108955 0.04193488 0.23308573 -404.23638 0 27800 -404.23638 -404.23638 0.036188566 0.064456296 0.028969694 0.015139709 -404.23638 0 27864 -404.23638 -404.23638 -0.021764451 0.055339098 -0.032235742 -0.088396708 -404.23638 0 Loop time of 21.7371 on 1 procs for 1027 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.227585668 -404.236381723 -404.236381723 Force two-norm initial, final = 1.71163 9.46059e-05 Force max component initial, final = 1.57501 7.5527e-05 Final line search alpha, max atom move = 1 7.5527e-05 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.8 | 18.8 | 18.8 | 0.0 | 86.49 Neigh | 1.0316 | 1.0316 | 1.0316 | 0.0 | 4.75 Comm | 0.71385 | 0.71385 | 0.71385 | 0.0 | 3.28 Output | 0.00049376 | 0.00049376 | 0.00049376 | 0.0 | 0.00 Modify | 0.0023739 | 0.0023739 | 0.0023739 | 0.0 | 0.01 Other | | 1.189 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7393 ave 7393 max 7393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43331 ave 43331 max 43331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43331 Ave neighs/atom = 373.543 Neighbor list builds = 123 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 : 27864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27864 -404.05964 -404.05964 345.86303 -507.84492 -172.48431 1717.9183 -404.05964 0 27900 -404.06687 -404.06687 -15.516042 -13.4173 -7.525235 -25.605592 -404.06687 0 28000 -404.06724 -404.06724 -9.3963708 -10.188618 -7.8333364 -10.167158 -404.06724 0 28100 -404.06725 -404.06725 -2.4307554 -1.4877133 0.14434242 -5.9488951 -404.06725 0 28200 -404.06725 -404.06725 -1.849921 -1.7351247 -3.1273352 -0.6873032 -404.06725 0 28300 -404.06726 -404.06726 0.25935818 -0.2637112 3.5695133 -2.5277276 -404.06726 0 28400 -404.06726 -404.06726 -0.85762733 -0.39046398 -2.6332537 0.45083565 -404.06726 0 28500 -404.06726 -404.06726 0.27613649 0.080693137 0.38576364 0.36195271 -404.06726 0 28600 -404.06726 -404.06726 -0.0029589997 0.037656971 0.025471085 -0.072005055 -404.06726 0 28700 -404.06726 -404.06726 -0.0016544076 0.0016673893 -0.0056709431 -0.00095966893 -404.06726 0 28800 -404.06726 -404.06726 0.00081053787 0.00076883438 0.0011199538 0.00054282541 -404.06726 0 28900 -404.06726 -404.06726 -2.4526595e-06 -4.0189502e-07 -8.9499465e-06 1.9938629e-06 -404.06726 0 29000 -404.06726 -404.06726 2.9797408e-09 -9.6714571e-09 -9.0971864e-09 2.7707866e-08 -404.06726 0 29022 -404.06726 -404.06726 2.2426043e-07 1.8800711e-07 3.8772033e-07 9.7053845e-08 -404.06726 0 Loop time of 24.8008 on 1 procs for 1158 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.059636873 -404.067256652 -404.067256652 Force two-norm initial, final = 1.60784 3.79005e-10 Force max component initial, final = 1.46865 3.31557e-10 Final line search alpha, max atom move = 1 3.31557e-10 Iterations, force evaluations = 1158 2316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.55 | 20.55 | 20.55 | 0.0 | 82.86 Neigh | 1.4491 | 1.4491 | 1.4491 | 0.0 | 5.84 Comm | 0.6126 | 0.6126 | 0.6126 | 0.0 | 2.47 Output | 0.00063396 | 0.00063396 | 0.00063396 | 0.0 | 0.00 Modify | 0.002655 | 0.002655 | 0.002655 | 0.0 | 0.01 Other | | 2.186 | | | 8.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7393 ave 7393 max 7393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 Neighbor list builds = 174 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 29022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29022 -403.90862 -403.90862 286.02879 -541.83587 -152.74035 1552.6626 -403.90862 0 29100 -403.9147 -403.9147 -22.564941 -96.979857 39.772342 -10.487308 -403.9147 0 29200 -403.91475 -403.91475 5.9340437 6.3520337 -0.97476983 12.424867 -403.91475 0 29300 -403.91476 -403.91476 -1.4944242 -4.1317496 1.1825134 -1.5340364 -403.91476 0 29400 -403.91476 -403.91476 2.1218551 0.66060566 4.2218264 1.4831333 -403.91476 0 29500 -403.91476 -403.91476 0.018342401 0.043697199 0.054675784 -0.043345781 -403.91476 0 29600 -403.91476 -403.91476 0.01015871 0.015117077 -0.00018687312 0.015545926 -403.91476 0 29662 -403.91476 -403.91476 -0.0030104373 -0.005314106 5.012834e-05 -0.0037673343 -403.91476 0 Loop time of 13.5135 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 = -403.908618619 -403.914756732 -403.914756732 Force two-norm initial, final = 1.4735 5.62198e-06 Force max component initial, final = 1.32782 4.54685e-06 Final line search alpha, max atom move = 1 4.54685e-06 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.836 | 11.836 | 11.836 | 0.0 | 87.58 Neigh | 0.56797 | 0.56797 | 0.56797 | 0.0 | 4.20 Comm | 0.22022 | 0.22022 | 0.22022 | 0.0 | 1.63 Output | 0.00030684 | 0.00030684 | 0.00030684 | 0.0 | 0.00 Modify | 0.021814 | 0.021814 | 0.021814 | 0.0 | 0.16 Other | | 0.8676 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7431 ave 7431 max 7431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43322 ave 43322 max 43322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43322 Ave neighs/atom = 373.466 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 : 29662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29662 -403.77803 -403.77803 257.89156 -470.35501 -112.15982 1356.1895 -403.77803 0 29700 -403.78238 -403.78238 -19.681816 -36.154363 -68.637775 45.746691 -403.78238 0 29800 -403.7826 -403.7826 -5.8520273 57.275673 -8.1431277 -66.688627 -403.7826 0 29900 -403.78263 -403.78263 -3.033165 -4.1081985 -11.188099 6.196802 -403.78263 0 30000 -403.78264 -403.78264 0.68146066 2.0043519 2.530767 -2.4907369 -403.78264 0 30100 -403.78264 -403.78264 -0.79702497 0.66500101 -0.13751076 -2.9185652 -403.78264 0 30200 -403.78264 -403.78264 0.24401871 0.39656692 0.37176937 -0.036280157 -403.78264 0 30300 -403.78264 -403.78264 0.078536073 0.35361348 -0.31424595 0.1962407 -403.78264 0 30400 -403.78264 -403.78264 -0.00011047066 -0.00016350078 -7.0048392e-05 -9.7862807e-05 -403.78264 0 30500 -403.78264 -403.78264 3.8481396e-07 4.4025966e-07 1.7895712e-07 5.3522511e-07 -403.78264 0 30572 -403.78264 -403.78264 -5.9515929e-09 -2.7911857e-08 8.6856677e-09 1.3714111e-09 -403.78264 0 Loop time of 19.7694 on 1 procs for 910 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.778028683 -403.782637733 -403.782637733 Force two-norm initial, final = 1.28436 2.91185e-11 Force max component initial, final = 1.16013 2.38871e-11 Final line search alpha, max atom move = 1 2.38871e-11 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.669 | 16.669 | 16.669 | 0.0 | 84.32 Neigh | 1.4343 | 1.4343 | 1.4343 | 0.0 | 7.26 Comm | 0.3761 | 0.3761 | 0.3761 | 0.0 | 1.90 Output | 0.00044394 | 0.00044394 | 0.00044394 | 0.0 | 0.00 Modify | 0.022484 | 0.022484 | 0.022484 | 0.0 | 0.11 Other | | 1.267 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7432 ave 7432 max 7432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43330 ave 43330 max 43330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43330 Ave neighs/atom = 373.534 Neighbor list builds = 170 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30572 -403.67044 -403.67044 217.50795 -396.84065 -71.374443 1120.7389 -403.67044 0 30600 -403.67337 -403.67337 7.068844 -20.352035 7.5458313 34.012736 -403.67337 0 30700 -403.67359 -403.67359 -0.77644955 -1.5793342 -1.2980268 0.54801235 -403.67359 0 30800 -403.67359 -403.67359 -0.13613236 1.5661128 -3.5459961 1.5714862 -403.67359 0 30900 -403.67359 -403.67359 0.41577589 0.62181245 -0.26349905 0.88901427 -403.67359 0 31000 -403.67359 -403.67359 -0.13230417 -0.063978089 -0.032400345 -0.30053406 -403.67359 0 31100 -403.67359 -403.67359 -0.013919215 -0.10143121 -0.14971495 0.20938851 -403.67359 0 31200 -403.67359 -403.67359 9.2950904e-06 0.00073532813 0.00075335082 -0.0014607937 -403.67359 0 31300 -403.67359 -403.67359 -2.255088e-06 -2.1867099e-06 -2.3196909e-06 -2.2588632e-06 -403.67359 0 31400 -403.67359 -403.67359 4.0415146e-09 1.5136674e-07 -1.3298066e-07 -6.2615348e-09 -403.67359 0 31462 -403.67359 -403.67359 -1.2542362e-09 -5.4504371e-10 -1.577558e-09 -1.640107e-09 -403.67359 0 Loop time of 18.4286 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 = -403.67044378 -403.673593828 -403.673593828 Force two-norm initial, final = 1.0625 3.82128e-12 Force max component initial, final = 0.958966 1.40325e-12 Final line search alpha, max atom move = 1 1.40325e-12 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.173 | 16.173 | 16.173 | 0.0 | 87.76 Neigh | 0.50424 | 0.50424 | 0.50424 | 0.0 | 2.74 Comm | 0.44502 | 0.44502 | 0.44502 | 0.0 | 2.41 Output | 0.00043726 | 0.00043726 | 0.00043726 | 0.0 | 0.00 Modify | 0.018353 | 0.018353 | 0.018353 | 0.0 | 0.10 Other | | 1.288 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7424 ave 7424 max 7424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 31462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31462 -403.58766 -403.58766 178.63269 -310.27408 -37.154124 883.32628 -403.58766 0 31500 -403.58946 -403.58946 7.0842427 11.223381 26.42322 -16.393873 -403.58946 0 31600 -403.58956 -403.58956 3.7267718 1.6516684 -2.644426 12.173073 -403.58956 0 31700 -403.58956 -403.58956 3.508583 0.72525756 2.8286701 6.9718214 -403.58956 0 31800 -403.58956 -403.58956 -2.9622701 -4.0091924 -3.9496923 -0.92792572 -403.58956 0 31900 -403.58956 -403.58956 1.7847725 -0.42275161 0.77443117 5.002638 -403.58956 0 32000 -403.58956 -403.58956 0.0016034654 -0.0062285239 0.0018357904 0.0092031296 -403.58956 0 32059 -403.58956 -403.58956 -0.00072690882 0.0043594794 -0.0012040262 -0.0053361796 -403.58956 0 Loop time of 13.0055 on 1 procs for 597 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.587660907 -403.589560921 -403.589560921 Force two-norm initial, final = 0.83482 6.63788e-06 Force max component initial, final = 0.755988 4.56667e-06 Final line search alpha, max atom move = 1 4.56667e-06 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.899 | 10.899 | 10.899 | 0.0 | 83.80 Neigh | 0.91603 | 0.91603 | 0.91603 | 0.0 | 7.04 Comm | 0.34347 | 0.34347 | 0.34347 | 0.0 | 2.64 Output | 0.00032759 | 0.00032759 | 0.00032759 | 0.0 | 0.00 Modify | 0.021785 | 0.021785 | 0.021785 | 0.0 | 0.17 Other | | 0.8252 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7424 ave 7424 max 7424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 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 : 32059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32059 -403.53083 -403.53083 87.924414 -228.5777 -61.620844 553.97179 -403.53083 0 32100 -403.53163 -403.53163 -12.163013 -49.286012 -6.1281535 18.925126 -403.53163 0 32200 -403.53168 -403.53168 -0.77652667 0.94717144 -3.1917046 -0.08504681 -403.53168 0 32300 -403.53168 -403.53168 1.7869528 2.8618536 -2.6680789 5.1670839 -403.53168 0 32400 -403.53168 -403.53168 -0.71728847 -1.0234863 -0.27290417 -0.85547495 -403.53168 0 32500 -403.53168 -403.53168 -0.59836836 -0.30388046 -0.6749485 -0.81627611 -403.53168 0 32600 -403.53168 -403.53168 -0.0022683182 0.00011692624 -0.0044111798 -0.0025107012 -403.53168 0 32700 -403.53168 -403.53168 -1.6943693e-07 -2.7478694e-08 -3.5580667e-07 -1.2502543e-07 -403.53168 0 32756 -403.53168 -403.53168 1.6424859e-07 -2.2304542e-08 -3.761977e-07 8.9124803e-07 -403.53168 0 Loop time of 14.4082 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 = -403.530825149 -403.531680543 -403.531680543 Force two-norm initial, final = 0.539089 8.35376e-10 Force max component initial, final = 0.474199 7.62871e-10 Final line search alpha, max atom move = 1 7.62871e-10 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.719 | 12.719 | 12.719 | 0.0 | 88.28 Neigh | 0.41814 | 0.41814 | 0.41814 | 0.0 | 2.90 Comm | 0.32045 | 0.32045 | 0.32045 | 0.0 | 2.22 Output | 0.00034523 | 0.00034523 | 0.00034523 | 0.0 | 0.00 Modify | 0.0015609 | 0.0015609 | 0.0015609 | 0.0 | 0.01 Other | | 0.9484 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32756 -403.50052 -403.50052 44.793734 -121.18118 -35.935607 291.498 -403.50052 0 32800 -403.50075 -403.50075 -3.9964788 -12.667998 -1.9194273 2.5979889 -403.50075 0 32900 -403.50076 -403.50076 6.7176268 7.8043656 6.0137025 6.3348124 -403.50076 0 33000 -403.50076 -403.50076 4.2554503 6.0183325 5.6256046 1.1224139 -403.50076 0 33100 -403.50076 -403.50076 -0.21437111 -0.66297824 -0.28315702 0.30302192 -403.50076 0 33200 -403.50076 -403.50076 -0.29068731 -0.25860807 -0.40290905 -0.2105448 -403.50076 0 33300 -403.50076 -403.50076 -0.017347739 -0.0735639 -0.041125757 0.06264644 -403.50076 0 33400 -403.50076 -403.50076 -0.014033119 -0.009926239 -0.027163136 -0.0050099815 -403.50076 0 33500 -403.50076 -403.50076 0.00044319459 0.0038411446 0.0041936198 -0.0067051807 -403.50076 0 33591 -403.50076 -403.50076 -1.1150363e-06 -9.7345941e-07 -1.2186786e-06 -1.1529707e-06 -403.50076 0 Loop time of 17.2076 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 = -403.500515901 -403.500762032 -403.500762032 Force two-norm initial, final = 0.28501 1.87147e-09 Force max component initial, final = 0.249548 1.04334e-09 Final line search alpha, max atom move = 1 1.04334e-09 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.148 | 15.148 | 15.148 | 0.0 | 88.03 Neigh | 0.44791 | 0.44791 | 0.44791 | 0.0 | 2.60 Comm | 0.39747 | 0.39747 | 0.39747 | 0.0 | 2.31 Output | 0.00039363 | 0.00039363 | 0.00039363 | 0.0 | 0.00 Modify | 0.0018318 | 0.0018318 | 0.0018318 | 0.0 | 0.01 Other | | 1.212 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43240 ave 43240 max 43240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43240 Ave neighs/atom = 372.759 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 33591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33591 -403.49728 -403.49728 0.77989713 -1.6636819 -21.396536 25.399909 -403.49728 0 33600 -403.49729 -403.49729 -1.7542244 -1.5130393 -1.6430869 -2.1065469 -403.49729 0 33700 -403.49729 -403.49729 0.18317032 0.63140584 0.61481972 -0.6967146 -403.49729 0 33800 -403.49729 -403.49729 0.32008478 0.41804746 0.40937483 0.13283204 -403.49729 0 33900 -403.49729 -403.49729 0.025140913 0.035923895 -0.031461347 0.07096019 -403.49729 0 33913 -403.49729 -403.49729 0.049991367 0.068068203 0.077220807 0.0046850893 -403.49729 0 Loop time of 6.49906 on 1 procs for 322 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.49727933 -403.497290584 -403.497290584 Force two-norm initial, final = 0.0356569 0.000103518 Force max component initial, final = 0.0217457 6.61119e-05 Final line search alpha, max atom move = 1 6.61119e-05 Iterations, force evaluations = 322 644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9552 | 5.9552 | 5.9552 | 0.0 | 91.63 Neigh | 0.02317 | 0.02317 | 0.02317 | 0.0 | 0.36 Comm | 0.16566 | 0.16566 | 0.16566 | 0.0 | 2.55 Output | 0.00021124 | 0.00021124 | 0.00021124 | 0.0 | 0.00 Modify | 0.00073981 | 0.00073981 | 0.00073981 | 0.0 | 0.01 Other | | 0.3541 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43216 ave 43216 max 43216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43216 Ave neighs/atom = 372.552 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 : 33913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33913 -403.52109 -403.52109 -48.558891 87.083983 9.5789716 -242.33963 -403.52109 0 34000 -403.52125 -403.52125 6.0837279 9.882378 -5.0503606 13.419166 -403.52125 0 34100 -403.52126 -403.52126 -1.9519317 -2.8109171 -1.1558212 -1.8890567 -403.52126 0 34200 -403.52126 -403.52126 0.85343004 -0.49267998 2.6658269 0.38714323 -403.52126 0 34300 -403.52126 -403.52126 0.39845582 0.14459117 -0.95179605 2.0025723 -403.52126 0 34400 -403.52126 -403.52126 0.00016219194 -0.002263594 0.0012514725 0.0014986974 -403.52126 0 34500 -403.52126 -403.52126 -4.5701967e-06 -6.0417004e-06 -7.4810861e-06 -1.878034e-07 -403.52126 0 34600 -403.52126 -403.52126 -8.6777061e-09 -9.5626228e-10 3.3808274e-09 -2.8457684e-08 -403.52126 0 34700 -403.52126 -403.52126 -3.1443536e-08 -5.1586081e-08 -2.7911848e-08 -1.4832679e-08 -403.52126 0 34710 -403.52126 -403.52126 -6.4793581e-09 -7.1322526e-10 -2.5892824e-09 -1.6135567e-08 -403.52126 0 Loop time of 16.4913 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 = -403.521093199 -403.521258798 -403.521258798 Force two-norm initial, final = 0.230699 1.50848e-11 Force max component initial, final = 0.207475 1.38144e-11 Final line search alpha, max atom move = 1 1.38144e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.451 | 14.451 | 14.451 | 0.0 | 87.63 Neigh | 0.50716 | 0.50716 | 0.50716 | 0.0 | 3.08 Comm | 0.53818 | 0.53818 | 0.53818 | 0.0 | 3.26 Output | 0.00038528 | 0.00038528 | 0.00038528 | 0.0 | 0.00 Modify | 0.0018077 | 0.0018077 | 0.0018077 | 0.0 | 0.01 Other | | 0.9925 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43240 ave 43240 max 43240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43240 Ave neighs/atom = 372.759 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 : 34710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34710 -403.57183 -403.57183 -90.965379 205.92148 24.877413 -503.69503 -403.57183 0 34800 -403.57251 -403.57251 3.6713706 9.3635064 -4.865797 6.5164022 -403.57251 0 34900 -403.57251 -403.57251 0.3196039 0.54335131 0.11082048 0.3046399 -403.57251 0 35000 -403.57251 -403.57251 -0.3035581 -0.20905871 -0.37173289 -0.32988271 -403.57251 0 35033 -403.57251 -403.57251 -0.028305382 0.034019392 -0.10232944 -0.016606095 -403.57251 0 Loop time of 6.91033 on 1 procs for 323 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.571834168 -403.572508218 -403.572508218 Force two-norm initial, final = 0.485747 0.00014515 Force max component initial, final = 0.431209 8.75976e-05 Final line search alpha, max atom move = 1 8.75976e-05 Iterations, force evaluations = 323 646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8182 | 5.8182 | 5.8182 | 0.0 | 84.20 Neigh | 0.39024 | 0.39024 | 0.39024 | 0.0 | 5.65 Comm | 0.17508 | 0.17508 | 0.17508 | 0.0 | 2.53 Output | 0.00014615 | 0.00014615 | 0.00014615 | 0.0 | 0.00 Modify | 0.00076151 | 0.00076151 | 0.00076151 | 0.0 | 0.01 Other | | 0.5259 | | | 7.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43264 ave 43264 max 43264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43264 Ave neighs/atom = 372.966 Neighbor list builds = 48 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35033 -403.64862 -403.64862 -160.66542 269.88135 40.741079 -792.61869 -403.64862 0 35100 -403.65014 -403.65014 11.533049 1.8662664 -16.373801 49.106683 -403.65014 0 35200 -403.65018 -403.65018 -20.843191 -10.851842 -23.766543 -27.911187 -403.65018 0 35300 -403.65019 -403.65019 -2.004643 -1.8751185 -2.2317143 -1.9070961 -403.65019 0 35400 -403.65019 -403.65019 -0.32315992 -0.65156789 -0.81124961 0.49333776 -403.65019 0 35500 -403.65019 -403.65019 0.8833301 1.1250781 1.0175877 0.50732452 -403.65019 0 35600 -403.65019 -403.65019 0.37197182 0.5127556 0.49139493 0.11176493 -403.65019 0 35700 -403.65019 -403.65019 0.37162 0.51679304 0.51518772 0.082879229 -403.65019 0 35792 -403.65019 -403.65019 -0.023881366 -0.066910848 -0.011778588 0.007045337 -403.65019 0 Loop time of 16.3585 on 1 procs for 759 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.648615845 -403.650188343 -403.650188343 Force two-norm initial, final = 0.746309 6.82393e-05 Force max component initial, final = 0.678488 5.72613e-05 Final line search alpha, max atom move = 1 5.72613e-05 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.824 | 13.824 | 13.824 | 0.0 | 84.50 Neigh | 1.1212 | 1.1212 | 1.1212 | 0.0 | 6.85 Comm | 0.34648 | 0.34648 | 0.34648 | 0.0 | 2.12 Output | 0.00037432 | 0.00037432 | 0.00037432 | 0.0 | 0.00 Modify | 0.0017197 | 0.0017197 | 0.0017197 | 0.0 | 0.01 Other | | 1.065 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7432 ave 7432 max 7432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43280 ave 43280 max 43280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43280 Ave neighs/atom = 373.103 Neighbor list builds = 130 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 35792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35792 -403.75037 -403.75037 -201.97715 363.87813 60.530838 -1030.3404 -403.75037 0 35800 -403.75225 -403.75225 4.5724431 -31.591181 114.8317 -69.523186 -403.75225 0 35900 -403.75307 -403.75307 5.5263037 -34.224797 34.551966 16.251742 -403.75307 0 36000 -403.75309 -403.75309 8.8799949 18.328469 9.669507 -1.3579917 -403.75309 0 36100 -403.75309 -403.75309 -0.90334812 -0.092037921 -3.1847057 0.5666993 -403.75309 0 36200 -403.75309 -403.75309 -0.36650094 0.60110023 0.6170849 -2.317688 -403.75309 0 36300 -403.75309 -403.75309 -0.27638537 1.4002601 -0.79211214 -1.437304 -403.75309 0 36400 -403.75309 -403.75309 -0.022575842 0.029052773 0.077110617 -0.17389092 -403.75309 0 36500 -403.75309 -403.75309 0.001151512 0.032116834 -0.037488024 0.0088257262 -403.75309 0 36543 -403.75309 -403.75309 -0.086785881 -0.086148684 -0.080083018 -0.094125942 -403.75309 0 Loop time of 16.2941 on 1 procs for 751 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.750374659 -403.753093954 -403.753093954 Force two-norm initial, final = 0.974497 0.000129404 Force max component initial, final = 0.881834 8.05658e-05 Final line search alpha, max atom move = 1 8.05658e-05 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.661 | 13.661 | 13.661 | 0.0 | 83.84 Neigh | 1.2162 | 1.2162 | 1.2162 | 0.0 | 7.46 Comm | 0.47794 | 0.47794 | 0.47794 | 0.0 | 2.93 Output | 0.00038886 | 0.00038886 | 0.00038886 | 0.0 | 0.00 Modify | 0.0016632 | 0.0016632 | 0.0016632 | 0.0 | 0.01 Other | | 0.9372 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7440 ave 7440 max 7440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43256 ave 43256 max 43256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43256 Ave neighs/atom = 372.897 Neighbor list builds = 141 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 : 36543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36543 -403.87562 -403.87562 -254.74333 417.06108 84.209685 -1265.5008 -403.87562 0 36600 -403.87952 -403.87952 -74.127608 -12.323941 -158.50628 -51.5526 -403.87952 0 36700 -403.87973 -403.87973 -2.1407124 -3.360643 0.10583722 -3.1673313 -403.87973 0 36800 -403.87974 -403.87974 5.2398299 4.5157563 4.4127696 6.7909639 -403.87974 0 36900 -403.87974 -403.87974 0.42388969 -0.014808908 0.64122092 0.64525705 -403.87974 0 37000 -403.87974 -403.87974 0.12864082 0.29305884 -0.2699221 0.36278571 -403.87974 0 37100 -403.87974 -403.87974 0.00096370966 -0.0074527389 0.11637831 -0.10603444 -403.87974 0 37111 -403.87974 -403.87974 0.042372396 0.050045034 0.0039109575 0.073161196 -403.87974 0 Loop time of 12.401 on 1 procs for 568 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.875618704 -403.87974091 -403.87974091 Force two-norm initial, final = 1.18867 8.72964e-05 Force max component initial, final = 1.08287 6.26097e-05 Final line search alpha, max atom move = 1 6.26097e-05 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.351 | 10.351 | 10.351 | 0.0 | 83.47 Neigh | 1.0233 | 1.0233 | 1.0233 | 0.0 | 8.25 Comm | 0.38232 | 0.38232 | 0.38232 | 0.0 | 3.08 Output | 0.00028133 | 0.00028133 | 0.00028133 | 0.0 | 0.00 Modify | 0.0012758 | 0.0012758 | 0.0012758 | 0.0 | 0.01 Other | | 0.6432 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43256 ave 43256 max 43256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43256 Ave neighs/atom = 372.897 Neighbor list builds = 116 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 37111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37111 -404.02219 -404.02219 -298.71382 450.39568 113.52884 -1460.066 -404.02219 0 37200 -404.0276 -404.0276 46.082669 45.326752 -0.88744418 93.808701 -404.0276 0 37300 -404.02777 -404.02777 -2.1677361 2.0490565 -7.9295655 -0.62269922 -404.02777 0 37400 -404.02778 -404.02778 1.541632 0.44929519 -0.56246551 4.7380662 -404.02778 0 37500 -404.02778 -404.02778 -1.2028762 -1.0278888 -0.54837318 -2.0323665 -404.02778 0 37600 -404.02778 -404.02778 -0.37262509 -0.12616558 -1.5946441 0.60293441 -404.02778 0 37700 -404.02778 -404.02778 -0.065052603 0.32805001 0.10480738 -0.6280152 -404.02778 0 37800 -404.02778 -404.02778 -0.25832891 0.10231542 0.10073904 -0.97804119 -404.02778 0 37900 -404.02778 -404.02778 -0.28723651 -0.40568507 -0.47596703 0.019942559 -404.02778 0 38000 -404.02778 -404.02778 -0.048859216 -0.043781264 -0.045831151 -0.056965232 -404.02778 0 38100 -404.02778 -404.02778 -0.00054948147 -0.0096311374 0.0050495147 0.0029331783 -404.02778 0 38200 -404.02778 -404.02778 3.660165e-08 2.3740016e-06 8.784869e-07 -3.1426836e-06 -404.02778 0 38300 -404.02778 -404.02778 1.4882246e-08 5.2821734e-08 5.3117756e-09 -1.3486772e-08 -404.02778 0 38312 -404.02778 -404.02778 1.6552956e-08 2.5926821e-08 1.0386431e-08 1.3345616e-08 -404.02778 0 Loop time of 25.6814 on 1 procs for 1201 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.022187581 -404.027783099 -404.027783099 Force two-norm initial, final = 1.36473 3.29521e-11 Force max component initial, final = 1.24904 2.21687e-11 Final line search alpha, max atom move = 1 2.21687e-11 Iterations, force evaluations = 1201 2402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.157 | 22.157 | 22.157 | 0.0 | 86.28 Neigh | 1.4208 | 1.4208 | 1.4208 | 0.0 | 5.53 Comm | 0.62095 | 0.62095 | 0.62095 | 0.0 | 2.42 Output | 0.00061011 | 0.00061011 | 0.00061011 | 0.0 | 0.00 Modify | 0.019038 | 0.019038 | 0.019038 | 0.0 | 0.07 Other | | 1.463 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7403 ave 7403 max 7403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43216 ave 43216 max 43216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43216 Ave neighs/atom = 372.552 Neighbor list builds = 181 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 : 38312 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38312 -404.18714 -404.18714 -321.4251 477.44676 148.41301 -1590.1351 -404.18714 0 38400 -404.19383 -404.19383 26.876208 13.381946 -6.7049336 73.951611 -404.19383 0 38500 -404.19405 -404.19405 -0.50712999 9.2225708 -10.137838 -0.60612253 -404.19405 0 38600 -404.19405 -404.19405 -1.0446356 -0.65874146 -3.0020231 0.52685762 -404.19405 0 38700 -404.19405 -404.19405 0.90230275 0.53991303 0.86946921 1.297526 -404.19405 0 38800 -404.19405 -404.19405 1.0940976 1.7655929 1.7871016 -0.27040159 -404.19405 0 38900 -404.19405 -404.19405 0.21061328 -0.0062836979 -0.030503028 0.66862658 -404.19405 0 39000 -404.19405 -404.19405 0.25869412 -0.014561827 -0.045968784 0.83661297 -404.19405 0 39100 -404.19405 -404.19405 0.033045242 -0.020241157 0.11124628 0.0081305997 -404.19405 0 39200 -404.19405 -404.19405 0.061118431 -0.088895462 0.31182958 -0.039578826 -404.19405 0 39300 -404.19405 -404.19405 -0.55663267 -0.54753599 -0.73801916 -0.38434287 -404.19405 0 39400 -404.19405 -404.19405 0.017180756 0.30978857 -0.090221543 -0.16802476 -404.19405 0 39500 -404.19405 -404.19405 -0.17330009 -0.10538473 -0.26480181 -0.14971371 -404.19405 0 39600 -404.19405 -404.19405 -0.087285589 -0.16273976 -0.16957847 0.070461457 -404.19405 0 39700 -404.19405 -404.19405 -0.044228737 -0.054006719 -0.037679403 -0.04100009 -404.19405 0 39800 -404.19405 -404.19405 -0.007153676 -0.0015276691 -0.0081851984 -0.011748161 -404.19405 0 39900 -404.19405 -404.19405 -0.0015035957 -0.02953207 0.0047641051 0.020257178 -404.19405 0 39976 -404.19405 -404.19405 3.7163552e-05 0.00043683343 0.00033939436 -0.00066473713 -404.19405 0 Loop time of 34.767 on 1 procs for 1664 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.187138346 -404.194052195 -404.194052195 Force two-norm initial, final = 1.48658 7.43907e-07 Force max component initial, final = 1.3599 5.68586e-07 Final line search alpha, max atom move = 1 5.68586e-07 Iterations, force evaluations = 1664 3327 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.961 | 29.961 | 29.961 | 0.0 | 86.18 Neigh | 1.3854 | 1.3854 | 1.3854 | 0.0 | 3.98 Comm | 0.82927 | 0.82927 | 0.82927 | 0.0 | 2.39 Output | 0.00079632 | 0.00079632 | 0.00079632 | 0.0 | 0.00 Modify | 0.0037112 | 0.0037112 | 0.0037112 | 0.0 | 0.01 Other | | 2.587 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7403 ave 7403 max 7403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43232 ave 43232 max 43232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43232 Ave neighs/atom = 372.69 Neighbor list builds = 182 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 : 39976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39976 -404.36553 -404.36553 -339.61187 465.34409 191.37488 -1675.5546 -404.36553 0 40000 -404.37236 -404.37236 -112.77058 -132.97813 29.292584 -234.62619 -404.37236 0 40100 -404.37332 -404.37332 2.4340058 12.985086 22.947256 -28.630324 -404.37332 0 40200 -404.37348 -404.37348 -3.0813829 -19.014364 11.075989 -1.3057743 -404.37348 0 40300 -404.37349 -404.37349 -1.1491013 0.25201837 -5.2281919 1.5288697 -404.37349 0 40400 -404.37349 -404.37349 -0.081154901 0.68679439 -0.46058014 -0.46967896 -404.37349 0 40500 -404.37349 -404.37349 -0.058152481 -0.26528009 0.31101357 -0.22019092 -404.37349 0 40600 -404.37349 -404.37349 -0.065125442 -0.063845451 0.0492088 -0.18073967 -404.37349 0 40700 -404.37349 -404.37349 -0.11197939 -0.003979555 -0.13846857 -0.19349006 -404.37349 0 40800 -404.37349 -404.37349 0.038487294 0.023740459 0.020991259 0.070730163 -404.37349 0 40851 -404.37349 -404.37349 -0.017178286 -0.011722719 -0.007912208 -0.031899932 -404.37349 0 Loop time of 19.5549 on 1 procs for 875 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.365534767 -404.373485791 -404.373485791 Force two-norm initial, final = 1.56211 4.24369e-05 Force max component initial, final = 1.43249 2.72778e-05 Final line search alpha, max atom move = 1 2.72778e-05 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.976 | 15.976 | 15.976 | 0.0 | 81.70 Neigh | 1.9106 | 1.9106 | 1.9106 | 0.0 | 9.77 Comm | 0.56792 | 0.56792 | 0.56792 | 0.0 | 2.90 Output | 0.00043225 | 0.00043225 | 0.00043225 | 0.0 | 0.00 Modify | 0.022403 | 0.022403 | 0.022403 | 0.0 | 0.11 Other | | 1.077 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7403 ave 7403 max 7403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43256 ave 43256 max 43256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43256 Ave neighs/atom = 372.897 Neighbor list builds = 228 Dangerous builds = 143 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 40851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40851 -404.55092 -404.55092 -344.59226 427.30998 243.91845 -1705.0052 -404.55092 0 40900 -404.55898 -404.55898 -23.576551 -27.773225 -41.550532 -1.4058952 -404.55898 0 41000 -404.55941 -404.55941 8.0105043 5.4787652 6.2140156 12.338732 -404.55941 0 41100 -404.55942 -404.55942 1.719459 0.65785245 2.1167503 2.3837743 -404.55942 0 41200 -404.55942 -404.55942 1.0814935 0.2399401 2.6745254 0.33001487 -404.55942 0 41300 -404.55942 -404.55942 0.87016488 -0.90575765 2.2040195 1.3122328 -404.55942 0 41400 -404.55942 -404.55942 -0.0077743671 -0.13008866 -0.37282473 0.47959028 -404.55942 0 41500 -404.55942 -404.55942 -0.2016115 -0.11835257 -0.23210067 -0.25438126 -404.55942 0 41600 -404.55942 -404.55942 -0.062339189 -0.062783783 -0.05838842 -0.065845363 -404.55942 0 41700 -404.55942 -404.55942 0.0051873504 -0.0072256567 -0.0061935905 0.028981298 -404.55942 0 41789 -404.55942 -404.55942 -7.080572e-06 3.0555164e-05 -2.655498e-06 -4.9141382e-05 -404.55942 0 Loop time of 20.0764 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 = -404.550918075 -404.559420994 -404.559420994 Force two-norm initial, final = 1.58594 7.26705e-08 Force max component initial, final = 1.45718 4.20086e-08 Final line search alpha, max atom move = 1 4.20086e-08 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.837 | 16.837 | 16.837 | 0.0 | 83.86 Neigh | 1.1457 | 1.1457 | 1.1457 | 0.0 | 5.71 Comm | 0.51344 | 0.51344 | 0.51344 | 0.0 | 2.56 Output | 0.0004456 | 0.0004456 | 0.0004456 | 0.0 | 0.00 Modify | 0.0021405 | 0.0021405 | 0.0021405 | 0.0 | 0.01 Other | | 1.578 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7385 ave 7385 max 7385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43308 ave 43308 max 43308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43308 Ave neighs/atom = 373.345 Neighbor list builds = 143 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 41789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41789 -404.73584 -404.73584 -345.7059 346.78065 303.50587 -1687.4042 -404.73584 0 41800 -404.74223 -404.74223 159.52333 131.80673 219.72174 127.04153 -404.74223 0 41900 -404.74422 -404.74422 3.8449702 0.1007064 1.4658841 9.96832 -404.74422 0 42000 -404.74427 -404.74427 0.48638831 -3.3553455 -0.34942298 5.1639333 -404.74427 0 42100 -404.74427 -404.74427 -0.099071784 -0.556135 -3.429066 3.6879856 -404.74427 0 42200 -404.74427 -404.74427 0.17085229 1.4185302 -0.015081837 -0.89089144 -404.74427 0 42300 -404.74427 -404.74427 0.12680825 0.20290457 0.10713674 0.070383441 -404.74427 0 42400 -404.74427 -404.74427 -0.093242936 -0.036694428 -0.097363421 -0.14567096 -404.74427 0 42500 -404.74427 -404.74427 0.0055216371 0.0035576151 0.0074229936 0.0055843026 -404.74427 0 42600 -404.74427 -404.74427 -1.83428e-08 -1.3492533e-06 9.1804519e-07 3.7617974e-07 -404.74427 0 42700 -404.74427 -404.74427 4.1097613e-08 4.4665532e-08 2.2919417e-08 5.5707889e-08 -404.74427 0 42737 -404.74427 -404.74427 -1.1930311e-08 -1.3331121e-08 -1.2335652e-08 -1.0124159e-08 -404.74427 0 Loop time of 19.7308 on 1 procs for 948 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.735835556 -404.744270144 -404.744270144 Force two-norm initial, final = 1.56307 2.21476e-11 Force max component initial, final = 1.44163 1.13834e-11 Final line search alpha, max atom move = 1 1.13834e-11 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.459 | 17.459 | 17.459 | 0.0 | 88.49 Neigh | 0.68929 | 0.68929 | 0.68929 | 0.0 | 3.49 Comm | 0.60908 | 0.60908 | 0.60908 | 0.0 | 3.09 Output | 0.00048351 | 0.00048351 | 0.00048351 | 0.0 | 0.00 Modify | 0.0021601 | 0.0021601 | 0.0021601 | 0.0 | 0.01 Other | | 0.9707 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7385 ave 7385 max 7385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43372 ave 43372 max 43372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43372 Ave neighs/atom = 373.897 Neighbor list builds = 84 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 42737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42737 -404.91129 -404.91129 -324.84874 222.6234 373.06891 -1570.2385 -404.91129 0 42800 -404.91848 -404.91848 -53.170044 -170.9929 -2.3130381 13.795807 -404.91848 0 42900 -404.91879 -404.91879 -7.8056594 -15.368007 -1.3562971 -6.6926737 -404.91879 0 43000 -404.91881 -404.91881 -4.6324802 -4.8852268 -3.921714 -5.0904999 -404.91881 0 43100 -404.91881 -404.91881 4.811757 -2.0359198 -1.6036064 18.074797 -404.91881 0 43200 -404.91881 -404.91881 -0.58250224 -1.0250294 -0.13140276 -0.59107455 -404.91881 0 43300 -404.91881 -404.91881 0.0013005533 -0.0217247 -0.18166628 0.20729264 -404.91881 0 43400 -404.91881 -404.91881 -0.030044516 -0.054751352 0.0023616692 -0.037743864 -404.91881 0 43500 -404.91881 -404.91881 5.9993875e-05 0.00042637921 0.00029709249 -0.00054349008 -404.91881 0 43600 -404.91881 -404.91881 9.8435121e-09 6.3273647e-08 8.111286e-08 -1.1485597e-07 -404.91881 0 43700 -404.91881 -404.91881 -7.7605056e-09 -2.4998076e-08 1.10994e-09 6.0661892e-10 -404.91881 0 43702 -404.91881 -404.91881 -3.7958148e-09 -8.2105306e-09 -6.8648212e-09 3.6879073e-09 -404.91881 0 Loop time of 20.5237 on 1 procs for 965 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.911288682 -404.9188072 -404.9188072 Force two-norm initial, final = 1.45662 1.1443e-11 Force max component initial, final = 1.34112 7.00934e-12 Final line search alpha, max atom move = 1 7.00934e-12 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.652 | 17.652 | 17.652 | 0.0 | 86.01 Neigh | 1.0442 | 1.0442 | 1.0442 | 0.0 | 5.09 Comm | 0.56737 | 0.56737 | 0.56737 | 0.0 | 2.76 Output | 0.00050282 | 0.00050282 | 0.00050282 | 0.0 | 0.00 Modify | 0.0022311 | 0.0022311 | 0.0022311 | 0.0 | 0.01 Other | | 1.257 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7396 ave 7396 max 7396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43654 ave 43654 max 43654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43654 Ave neighs/atom = 376.328 Neighbor list builds = 132 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 : 43702 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43702 -405.06757 -405.06757 -294.43428 27.208892 446.0485 -1356.5602 -405.06757 0 43800 -405.07334 -405.07334 9.2316739 5.4290521 14.598756 7.6672139 -405.07334 0 43900 -405.07345 -405.07345 -5.2344547 3.5065292 -12.629539 -6.5803544 -405.07345 0 44000 -405.07345 -405.07345 2.3439056 3.4414414 5.5472847 -1.9570093 -405.07345 0 44100 -405.07345 -405.07345 -0.21429131 -3.6719975 0.089166787 2.9399568 -405.07345 0 44200 -405.07345 -405.07345 0.059298295 0.11234018 -0.057789384 0.12334409 -405.07345 0 44300 -405.07345 -405.07345 -0.0023532117 0.0047655101 0.0036223582 -0.015447503 -405.07345 0 44390 -405.07345 -405.07345 -0.0013349818 -0.017604784 -0.012391765 0.025991603 -405.07345 0 Loop time of 14.7746 on 1 procs for 688 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.067569328 -405.07345348 -405.07345348 Force two-norm initial, final = 1.27762 3.26983e-05 Force max component initial, final = 1.15829 2.21982e-05 Final line search alpha, max atom move = 1 2.21982e-05 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.509 | 12.509 | 12.509 | 0.0 | 84.67 Neigh | 0.91705 | 0.91705 | 0.91705 | 0.0 | 6.21 Comm | 0.46925 | 0.46925 | 0.46925 | 0.0 | 3.18 Output | 0.00029945 | 0.00029945 | 0.00029945 | 0.0 | 0.00 Modify | 0.0015631 | 0.0015631 | 0.0015631 | 0.0 | 0.01 Other | | 0.8771 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7397 ave 7397 max 7397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43384 ave 43384 max 43384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43384 Ave neighs/atom = 374 Neighbor list builds = 114 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 44390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44390 -405.19501 -405.19501 -222.68597 -122.43714 524.68303 -1070.3038 -405.19501 0 44400 -405.1977 -405.1977 20.334888 -3.9896065 397.92711 -332.93284 -405.1977 0 44500 -405.19885 -405.19885 -29.322312 -13.155316 -64.231151 -10.580471 -405.19885 0 44600 -405.19892 -405.19892 -0.46751365 0.1814945 -1.8783606 0.29432516 -405.19892 0 44700 -405.19892 -405.19892 -1.2607438 -1.025932 -3.3013142 0.54501475 -405.19892 0 44800 -405.19892 -405.19892 0.7217176 0.83783945 1.0940148 0.23329852 -405.19892 0 44900 -405.19892 -405.19892 -0.025425054 -0.023887164 -0.0060451599 -0.046342839 -405.19892 0 45000 -405.19892 -405.19892 0.001835742 0.0097403699 -0.0050970846 0.00086394074 -405.19892 0 45100 -405.19892 -405.19892 7.8707696e-06 0.0010389874 -0.00028933959 -0.0007260355 -405.19892 0 45104 -405.19892 -405.19892 1.4555548e-05 0.00049427544 0.00051286225 -0.00096347105 -405.19892 0 Loop time of 15.3731 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 = -405.195006867 -405.198922579 -405.198922579 Force two-norm initial, final = 1.0684 1.03987e-06 Force max component initial, final = 0.913647 8.22628e-07 Final line search alpha, max atom move = 1 8.22628e-07 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.866 | 12.866 | 12.866 | 0.0 | 83.69 Neigh | 1.031 | 1.031 | 1.031 | 0.0 | 6.71 Comm | 0.47242 | 0.47242 | 0.47242 | 0.0 | 3.07 Output | 0.00038314 | 0.00038314 | 0.00038314 | 0.0 | 0.00 Modify | 0.0016072 | 0.0016072 | 0.0016072 | 0.0 | 0.01 Other | | 1.002 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7388 ave 7388 max 7388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43352 ave 43352 max 43352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43352 Ave neighs/atom = 373.724 Neighbor list builds = 122 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 : 45104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45104 -405.28645 -405.28645 -157.26329 -308.5269 592.68723 -755.95022 -405.28645 0 45200 -405.28852 -405.28852 1.0241687 -50.903435 48.954434 5.0215067 -405.28852 0 45300 -405.28854 -405.28854 -2.852153 1.6138789 -3.1979607 -6.9723773 -405.28854 0 45400 -405.28854 -405.28854 0.33839266 1.9140499 -2.0369767 1.1381048 -405.28854 0 45500 -405.28854 -405.28854 0.68886494 -2.2032202 1.8226827 2.4471323 -405.28854 0 45600 -405.28854 -405.28854 -0.22256822 -0.046854401 -0.46429981 -0.15655044 -405.28854 0 45700 -405.28854 -405.28854 -0.0094561366 -0.0053297651 -0.010675526 -0.012363119 -405.28854 0 45800 -405.28854 -405.28854 -8.9762111e-06 -3.2755872e-05 7.4118733e-06 -1.5846345e-06 -405.28854 0 45900 -405.28854 -405.28854 6.2213904e-09 1.2256813e-08 -7.0039455e-09 1.3411303e-08 -405.28854 0 45998 -405.28854 -405.28854 9.1148767e-09 -9.7371862e-09 2.7233701e-08 9.8481155e-09 -405.28854 0 Loop time of 18.4506 on 1 procs for 894 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.286451029 -405.288542525 -405.288542525 Force two-norm initial, final = 0.889455 3.22969e-11 Force max component initial, final = 0.645186 2.32333e-11 Final line search alpha, max atom move = 1 2.32333e-11 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.087 | 16.087 | 16.087 | 0.0 | 87.19 Neigh | 0.44314 | 0.44314 | 0.44314 | 0.0 | 2.40 Comm | 0.63558 | 0.63558 | 0.63558 | 0.0 | 3.44 Output | 0.00041461 | 0.00041461 | 0.00041461 | 0.0 | 0.00 Modify | 0.002146 | 0.002146 | 0.002146 | 0.0 | 0.01 Other | | 1.282 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7388 ave 7388 max 7388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43352 ave 43352 max 43352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43352 Ave neighs/atom = 373.724 Neighbor list builds = 63 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 45998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45998 -405.33893 -405.33893 -93.149247 -481.21776 644.32002 -442.55 -405.33893 0 46000 -405.33915 -405.33915 95.29501 40.614531 219.38498 25.885516 -405.33915 0 46100 -405.33977 -405.33977 11.670247 24.404022 18.649945 -8.0432243 -405.33977 0 46200 -405.33978 -405.33978 -2.07233 3.3224666 -3.8370251 -5.7024316 -405.33978 0 46300 -405.33978 -405.33978 1.5205558 0.83379723 4.632988 -0.9051177 -405.33978 0 46400 -405.33978 -405.33978 1.0881284 1.2699921 0.43708936 1.5573036 -405.33978 0 46500 -405.33978 -405.33978 0.030324102 0.087635581 -0.018101688 0.021438414 -405.33978 0 46600 -405.33978 -405.33978 0.035123637 0.031444964 0.037460238 0.036465709 -405.33978 0 46700 -405.33978 -405.33978 0.020731793 0.01850981 0.022796902 0.020888669 -405.33978 0 46800 -405.33978 -405.33978 0.00012331798 9.9655747e-05 0.00011024683 0.00016005136 -405.33978 0 46900 -405.33978 -405.33978 1.7407453e-08 -5.3101804e-09 -8.7635406e-09 6.6296081e-08 -405.33978 0 47000 -405.33978 -405.33978 -6.1834823e-09 -2.0640022e-09 -2.1171247e-08 4.6848018e-09 -405.33978 0 47043 -405.33978 -405.33978 1.490702e-10 -5.8821761e-09 4.487565e-09 1.8418217e-09 -405.33978 0 Loop time of 21.703 on 1 procs for 1045 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.338933643 -405.339782317 -405.339782317 Force two-norm initial, final = 0.794064 8.83289e-12 Force max component initial, final = 0.549842 5.02131e-12 Final line search alpha, max atom move = 1 5.02131e-12 Iterations, force evaluations = 1045 2090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.873 | 18.873 | 18.873 | 0.0 | 86.96 Neigh | 0.85678 | 0.85678 | 0.85678 | 0.0 | 3.95 Comm | 0.53343 | 0.53343 | 0.53343 | 0.0 | 2.46 Output | 0.00053096 | 0.00053096 | 0.00053096 | 0.0 | 0.00 Modify | 0.0023658 | 0.0023658 | 0.0023658 | 0.0 | 0.01 Other | | 1.437 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7388 ave 7388 max 7388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43327 ave 43327 max 43327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43327 Ave neighs/atom = 373.509 Neighbor list builds = 102 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 : 47043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47043 -405.35461 -405.35461 -20.710006 -603.44086 640.29096 -98.980114 -405.35461 0 47100 -405.35486 -405.35486 7.9485485 8.8289027 14.216436 0.80030686 -405.35486 0 47200 -405.35486 -405.35486 0.28009516 -3.5304427 2.1853659 2.1853622 -405.35486 0 47300 -405.35486 -405.35486 0.058916438 0.6047553 -2.0721128 1.6441068 -405.35486 0 47400 -405.35486 -405.35486 1.7075533 1.4179661 4.6960835 -0.99138961 -405.35486 0 47500 -405.35486 -405.35486 -0.016053486 0.66909942 -0.24072559 -0.47653429 -405.35486 0 47584 -405.35486 -405.35486 -0.011323423 0.066605871 0.083823204 -0.18439935 -405.35486 0 Loop time of 11.0735 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 = -405.35460577 -405.354864723 -405.354864723 Force two-norm initial, final = 0.756882 0.000184479 Force max component initial, final = 0.546428 0.000157371 Final line search alpha, max atom move = 1 0.000157371 Iterations, force evaluations = 541 1082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8017 | 9.8017 | 9.8017 | 0.0 | 88.51 Neigh | 0.34216 | 0.34216 | 0.34216 | 0.0 | 3.09 Comm | 0.2114 | 0.2114 | 0.2114 | 0.0 | 1.91 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.00 Modify | 0.021567 | 0.021567 | 0.021567 | 0.0 | 0.19 Other | | 0.6965 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7397 ave 7397 max 7397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43267 ave 43267 max 43267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43267 Ave neighs/atom = 372.991 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 : 47584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47584 -405.34971 -405.34971 -9.1676761 -3.9800679 -31.761225 8.2382643 -405.34971 0 47600 -405.34972 -405.34972 -2.4825068 -0.079760084 -6.2147413 -1.1530189 -405.34972 0 47700 -405.34972 -405.34972 0.47787676 -0.16278479 0.068330044 1.528085 -405.34972 0 47800 -405.34972 -405.34972 -0.13039761 -0.16266231 -0.13558438 -0.092946146 -405.34972 0 47900 -405.34972 -405.34972 -0.05712245 -0.025940889 -0.08870784 -0.056718622 -405.34972 0 48000 -405.34972 -405.34972 0.033643967 0.040733206 0.056412319 0.003786376 -405.34972 0 48100 -405.34972 -405.34972 -0.0077779946 -0.019278881 -0.0092804202 0.0052253174 -405.34972 0 48200 -405.34972 -405.34972 0.00034274256 0.00074214355 0.00018059994 0.0001054842 -405.34972 0 48300 -405.34972 -405.34972 -3.6905129e-07 -3.0347739e-05 3.2354743e-05 -3.1141573e-06 -405.34972 0 48400 -405.34972 -405.34972 3.0864375e-09 6.1096909e-09 3.7595688e-09 -6.0994708e-10 -405.34972 0 48500 -405.34972 -405.34972 4.1630071e-09 2.8400199e-09 1.8518511e-11 9.6304827e-09 -405.34972 0 48505 -405.34972 -405.34972 -4.5023312e-09 -9.9869901e-09 -1.0117753e-08 6.5977499e-09 -405.34972 0 Loop time of 18.3683 on 1 procs for 921 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.34971156 -405.349716441 -405.349716441 Force two-norm initial, final = 0.0307899 1.34794e-11 Force max component initial, final = 0.0271046 8.6344e-12 Final line search alpha, max atom move = 1 8.6344e-12 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.45 | 16.45 | 16.45 | 0.0 | 89.56 Neigh | 0.026025 | 0.026025 | 0.026025 | 0.0 | 0.14 Comm | 0.34147 | 0.34147 | 0.34147 | 0.0 | 1.86 Output | 0.020762 | 0.020762 | 0.020762 | 0.0 | 0.11 Modify | 0.0020981 | 0.0020981 | 0.0020981 | 0.0 | 0.01 Other | | 1.528 | | | 8.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7397 ave 7397 max 7397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43267 ave 43267 max 43267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43267 Ave neighs/atom = 372.991 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 48505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48505 -405.33339 -405.33339 45.577793 -689.08955 647.05997 178.76296 -405.33339 0 48600 -405.33368 -405.33368 0.91256819 2.1788418 -6.383906 6.9427688 -405.33368 0 48700 -405.33368 -405.33368 2.1664723 4.1364852 -0.38192453 2.7448561 -405.33368 0 48800 -405.33368 -405.33368 0.7980972 -0.27167488 1.2509951 1.4149714 -405.33368 0 48900 -405.33368 -405.33368 -0.0060659985 -0.06152909 0.021409575 0.021921519 -405.33368 0 49000 -405.33368 -405.33368 -0.0038309467 -0.038507206 -0.0042048897 0.031219255 -405.33368 0 49100 -405.33368 -405.33368 -0.021566803 -0.097064411 -0.023347277 0.055711278 -405.33368 0 49124 -405.33368 -405.33368 0.011003547 0.0008410782 0.015652712 0.016516851 -405.33368 0 Loop time of 12.496 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 = -405.333385978 -405.333680144 -405.333680144 Force two-norm initial, final = 0.822223 2.09766e-05 Force max component initial, final = 0.588055 1.40947e-05 Final line search alpha, max atom move = 1 1.40947e-05 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.224 | 11.224 | 11.224 | 0.0 | 89.82 Neigh | 0.2494 | 0.2494 | 0.2494 | 0.0 | 2.00 Comm | 0.28552 | 0.28552 | 0.28552 | 0.0 | 2.28 Output | 0.00030899 | 0.00030899 | 0.00030899 | 0.0 | 0.00 Modify | 0.0014184 | 0.0014184 | 0.0014184 | 0.0 | 0.01 Other | | 0.7348 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7397 ave 7397 max 7397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43318 ave 43318 max 43318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43318 Ave neighs/atom = 373.431 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 : 49124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49124 -405.29514 -405.29514 59.74732 -756.18282 606.82783 328.59696 -405.29514 0 49200 -405.2957 -405.2957 4.0055577 12.965616 -0.12978202 -0.81916069 -405.2957 0 49300 -405.29571 -405.29571 1.7757347 3.1722721 -1.1430455 3.2979776 -405.29571 0 49400 -405.29571 -405.29571 1.0447069 0.35088475 3.510593 -0.72735687 -405.29571 0 49500 -405.29571 -405.29571 0.57059695 0.62645083 0.71103298 0.37430705 -405.29571 0 49600 -405.29571 -405.29571 0.065840694 0.045935074 0.062442303 0.089144707 -405.29571 0 49700 -405.29571 -405.29571 0.008703972 0.0035398335 0.014062064 0.008510019 -405.29571 0 49800 -405.29571 -405.29571 0.0012680744 0.0051684563 0.0015991071 -0.0029633401 -405.29571 0 49900 -405.29571 -405.29571 2.5984284e-06 1.3781576e-06 4.2538877e-06 2.16324e-06 -405.29571 0 49968 -405.29571 -405.29571 -2.7773865e-08 2.9024889e-07 -2.8283626e-07 -9.0734226e-08 -405.29571 0 Loop time of 17.2492 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 = -405.295142772 -405.295712908 -405.295712908 Force two-norm initial, final = 0.878974 3.5612e-10 Force max component initial, final = 0.645332 2.47812e-10 Final line search alpha, max atom move = 1 2.47812e-10 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.997 | 14.997 | 14.997 | 0.0 | 86.95 Neigh | 0.3902 | 0.3902 | 0.3902 | 0.0 | 2.26 Comm | 0.36092 | 0.36092 | 0.36092 | 0.0 | 2.09 Output | 0.00038314 | 0.00038314 | 0.00038314 | 0.0 | 0.00 Modify | 0.022275 | 0.022275 | 0.022275 | 0.0 | 0.13 Other | | 1.478 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7424 ave 7424 max 7424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43362 ave 43362 max 43362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43362 Ave neighs/atom = 373.81 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 : 49968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49968 -405.24419 -405.24419 87.962627 -732.19293 554.31372 441.76709 -405.24419 0 50000 -405.24496 -405.24496 27.339408 43.801624 14.897122 23.319477 -405.24496 0 50100 -405.245 -405.245 3.7030798 19.905865 -15.800021 7.0033954 -405.245 0 50200 -405.24501 -405.24501 1.1707585 0.32522156 0.0065216499 3.1805324 -405.24501 0 50300 -405.24501 -405.24501 -1.8260412 -2.9931344 0.15128027 -2.6362695 -405.24501 0 50400 -405.24501 -405.24501 -0.032896989 0.049015186 -0.039135963 -0.10857019 -405.24501 0 50500 -405.24501 -405.24501 0.0024873888 -0.031277526 0.046623426 -0.0078837335 -405.24501 0 50600 -405.24501 -405.24501 -0.00072144099 -0.0012493436 -0.00011334868 -0.0008016307 -405.24501 0 50700 -405.24501 -405.24501 1.1215677e-06 1.8441506e-05 -1.6238077e-05 1.1612742e-06 -405.24501 0 50800 -405.24501 -405.24501 1.7460209e-08 4.2095627e-08 -1.0187388e-08 2.0472388e-08 -405.24501 0 50900 -405.24501 -405.24501 -1.7809909e-09 -1.2319864e-08 -3.8302019e-10 7.3599109e-09 -405.24501 0 50969 -405.24501 -405.24501 2.0042635e-09 6.7427214e-09 2.8651806e-09 -3.5951115e-09 -405.24501 0 Loop time of 20.8182 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 = -405.244194319 -405.245007367 -405.245007367 Force two-norm initial, final = 0.879083 7.45439e-12 Force max component initial, final = 0.624888 5.75716e-12 Final line search alpha, max atom move = 1 5.75716e-12 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.191 | 18.191 | 18.191 | 0.0 | 87.38 Neigh | 0.79476 | 0.79476 | 0.79476 | 0.0 | 3.82 Comm | 0.46862 | 0.46862 | 0.46862 | 0.0 | 2.25 Output | 0.00049233 | 0.00049233 | 0.00049233 | 0.0 | 0.00 Modify | 0.0023057 | 0.0023057 | 0.0023057 | 0.0 | 0.01 Other | | 1.361 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7423 ave 7423 max 7423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43390 ave 43390 max 43390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43390 Ave neighs/atom = 374.052 Neighbor list builds = 92 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 50969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50969 -405.18944 -405.18944 93.703293 -659.06934 493.63556 446.54366 -405.18944 0 51000 -405.19024 -405.19024 8.3951924 11.073514 7.6308237 6.4812391 -405.19024 0 51100 -405.1903 -405.1903 3.4042503 7.7901615 0.070919336 2.3516701 -405.1903 0 51200 -405.1903 -405.1903 0.42353371 0.3332172 2.2100649 -1.272681 -405.1903 0 51300 -405.1903 -405.1903 -0.82270606 0.020458663 -1.0610683 -1.4275086 -405.1903 0 51400 -405.1903 -405.1903 -0.13125237 -0.059565595 -0.042237877 -0.29195364 -405.1903 0 51500 -405.1903 -405.1903 0.012020245 0.00063972144 0.081898171 -0.046477157 -405.1903 0 51540 -405.1903 -405.1903 0.012620501 0.01099928 0.016491952 0.010370272 -405.1903 0 Loop time of 11.8352 on 1 procs for 571 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.18943562 -405.190296309 -405.190296309 Force two-norm initial, final = 0.811163 1.9576e-05 Force max component initial, final = 0.562522 1.40738e-05 Final line search alpha, max atom move = 1 1.40738e-05 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.185 | 10.185 | 10.185 | 0.0 | 86.06 Neigh | 0.51239 | 0.51239 | 0.51239 | 0.0 | 4.33 Comm | 0.26509 | 0.26509 | 0.26509 | 0.0 | 2.24 Output | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.00 Modify | 0.0012836 | 0.0012836 | 0.0012836 | 0.0 | 0.01 Other | | 0.871 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7431 ave 7431 max 7431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 51540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51540 -405.1384 -405.1384 103.32026 -546.51681 404.31363 452.16397 -405.1384 0 51600 -405.13909 -405.13909 1.5427235 -0.46735086 4.2345109 0.86101051 -405.13909 0 51700 -405.13911 -405.13911 2.4498168 -1.1526212 0.1592315 8.34284 -405.13911 0 51800 -405.13911 -405.13911 0.99644248 1.8494572 -0.022497932 1.1623682 -405.13911 0 51900 -405.13911 -405.13911 -0.072147459 0.049992935 -0.16689558 -0.099539735 -405.13911 0 52000 -405.13911 -405.13911 0.028188588 -0.15171228 0.020788408 0.21548964 -405.13911 0 52100 -405.13911 -405.13911 -0.0092388607 -0.043398965 -0.097123165 0.11280555 -405.13911 0 52200 -405.13911 -405.13911 -0.0026128347 -0.07432782 0.013286563 0.053202754 -405.13911 0 52300 -405.13911 -405.13911 0.0044433706 0.0128471 -0.0033705774 0.0038535892 -405.13911 0 52400 -405.13911 -405.13911 4.1822778e-08 -7.15477e-08 -1.2282332e-06 1.4252492e-06 -405.13911 0 52500 -405.13911 -405.13911 1.2081109e-07 1.3523723e-07 6.0155872e-08 1.6704017e-07 -405.13911 0 52528 -405.13911 -405.13911 1.105297e-08 9.993422e-09 7.5121794e-09 1.5653308e-08 -405.13911 0 Loop time of 20.3602 on 1 procs for 988 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.138395985 -405.13911442 -405.13911442 Force two-norm initial, final = 0.708613 1.77792e-11 Force max component initial, final = 0.466495 1.33603e-11 Final line search alpha, max atom move = 1 1.33603e-11 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.733 | 17.733 | 17.733 | 0.0 | 87.10 Neigh | 0.75379 | 0.75379 | 0.75379 | 0.0 | 3.70 Comm | 0.74215 | 0.74215 | 0.74215 | 0.0 | 3.65 Output | 0.00049329 | 0.00049329 | 0.00049329 | 0.0 | 0.00 Modify | 0.022539 | 0.022539 | 0.022539 | 0.0 | 0.11 Other | | 1.108 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43414 ave 43414 max 43414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43414 Ave neighs/atom = 374.259 Neighbor list builds = 72 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 52528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52528 -405.09705 -405.09705 91.459037 -403.6381 299.00477 379.01044 -405.09705 0 52600 -405.09751 -405.09751 -2.7719957 -11.093796 5.3666504 -2.5888413 -405.09751 0 52700 -405.09752 -405.09752 -0.79404771 2.5580896 -2.3010437 -2.639189 -405.09752 0 52800 -405.09752 -405.09752 0.31653824 0.77526888 -2.5671747 2.7415205 -405.09752 0 52900 -405.09752 -405.09752 0.44598584 0.82608076 0.15629755 0.3555792 -405.09752 0 53000 -405.09752 -405.09752 -0.01719682 0.34054233 -0.031189112 -0.36094368 -405.09752 0 53100 -405.09752 -405.09752 0.02803622 0.031648725 0.012537302 0.039922634 -405.09752 0 53200 -405.09752 -405.09752 -0.0013724005 -0.00095323837 0.00054346133 -0.0037074244 -405.09752 0 53251 -405.09752 -405.09752 -0.00017032818 -0.0037921807 0.0056074065 -0.0023262103 -405.09752 0 Loop time of 14.9836 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 = -405.097054741 -405.09752293 -405.09752293 Force two-norm initial, final = 0.547168 6.15488e-06 Force max component initial, final = 0.344563 4.78642e-06 Final line search alpha, max atom move = 1 4.78642e-06 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.271 | 13.271 | 13.271 | 0.0 | 88.57 Neigh | 0.52653 | 0.52653 | 0.52653 | 0.0 | 3.51 Comm | 0.34821 | 0.34821 | 0.34821 | 0.0 | 2.32 Output | 0.00034428 | 0.00034428 | 0.00034428 | 0.0 | 0.00 Modify | 0.0016725 | 0.0016725 | 0.0016725 | 0.0 | 0.01 Other | | 0.8357 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43414 ave 43414 max 43414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43414 Ave neighs/atom = 374.259 Neighbor list builds = 64 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53251 -405.06973 -405.06973 55.007777 -262.25034 177.05275 250.22092 -405.06973 0 53300 -405.06992 -405.06992 -16.763586 -9.4184908 -22.293575 -18.578691 -405.06992 0 53400 -405.06993 -405.06993 0.6569892 1.3417503 3.3109354 -2.6817181 -405.06993 0 53500 -405.06993 -405.06993 0.7397057 -1.5716701 1.5508629 2.2399244 -405.06993 0 53600 -405.06993 -405.06993 0.10478358 0.11249012 0.37721005 -0.17534943 -405.06993 0 53700 -405.06993 -405.06993 -0.055143166 -0.056667827 -0.14547274 0.036711067 -405.06993 0 53800 -405.06993 -405.06993 -0.046532133 -0.025709938 -0.051096334 -0.062790128 -405.06993 0 53900 -405.06993 -405.06993 -0.017293768 -0.0090168043 -0.036401973 -0.0064625274 -405.06993 0 54000 -405.06993 -405.06993 0.0044980701 -0.00096759474 0.021790919 -0.0073291142 -405.06993 0 54100 -405.06993 -405.06993 -0.0030967059 -0.00088169073 -0.0041618906 -0.0042465365 -405.06993 0 54200 -405.06993 -405.06993 2.2837249e-05 -2.1279531e-05 -1.9577861e-05 0.00010936914 -405.06993 0 54300 -405.06993 -405.06993 6.0739189e-07 -2.5068671e-06 2.3696667e-06 1.9593761e-06 -405.06993 0 54390 -405.06993 -405.06993 9.5844524e-08 -3.4897228e-08 5.4269619e-08 2.6816118e-07 -405.06993 0 Loop time of 23.0054 on 1 procs for 1139 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.0697321 -405.069934326 -405.069934326 Force two-norm initial, final = 0.351208 2.36614e-10 Force max component initial, final = 0.223884 2.2892e-10 Final line search alpha, max atom move = 1 2.2892e-10 Iterations, force evaluations = 1139 2278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.569 | 20.569 | 20.569 | 0.0 | 89.41 Neigh | 0.22994 | 0.22994 | 0.22994 | 0.0 | 1.00 Comm | 0.59909 | 0.59909 | 0.59909 | 0.0 | 2.60 Output | 0.00052691 | 0.00052691 | 0.00052691 | 0.0 | 0.00 Modify | 0.043432 | 0.043432 | 0.043432 | 0.0 | 0.19 Other | | 1.563 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7439 ave 7439 max 7439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 Neighbor list builds = 27 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 : 54390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54390 -405.05874 -405.05874 41.755328 -79.238217 75.741334 128.76287 -405.05874 0 54400 -405.05878 -405.05878 -3.2715042 0.034900917 -4.0876914 -5.761722 -405.05878 0 54500 -405.05879 -405.05879 2.0859737 1.6955631 7.178851 -2.6164929 -405.05879 0 54600 -405.05879 -405.05879 0.4442722 2.6652527 -0.29826404 -1.0341721 -405.05879 0 54700 -405.05879 -405.05879 -0.20662401 1.9235394 -0.52710678 -2.0163047 -405.05879 0 54800 -405.05879 -405.05879 -0.0046481044 0.13796397 -0.19734762 0.045439336 -405.05879 0 54900 -405.05879 -405.05879 0.012592472 0.016099652 0.0060321499 0.015645614 -405.05879 0 54932 -405.05879 -405.05879 -7.2728019e-05 2.192534e-05 -0.00019115902 -4.895038e-05 -405.05879 0 Loop time of 10.9418 on 1 procs for 542 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.058743847 -405.058791613 -405.058791613 Force two-norm initial, final = 0.147609 2.27873e-07 Force max component initial, final = 0.10993 1.632e-07 Final line search alpha, max atom move = 1 1.632e-07 Iterations, force evaluations = 542 1084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8851 | 9.8851 | 9.8851 | 0.0 | 90.34 Neigh | 0.12001 | 0.12001 | 0.12001 | 0.0 | 1.10 Comm | 0.20973 | 0.20973 | 0.20973 | 0.0 | 1.92 Output | 0.0003252 | 0.0003252 | 0.0003252 | 0.0 | 0.00 Modify | 0.021599 | 0.021599 | 0.021599 | 0.0 | 0.20 Other | | 0.705 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43414 ave 43414 max 43414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43414 Ave neighs/atom = 374.259 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 : 54932 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54932 -405.0649 -405.0649 -22.011981 48.43264 -50.551807 -63.916775 -405.0649 0 55000 -405.06492 -405.06492 -1.8927247 -4.6354274 0.50192034 -1.544667 -405.06492 0 55100 -405.06492 -405.06492 1.415784 2.4874761 -0.90524278 2.6651186 -405.06492 0 55200 -405.06492 -405.06492 -2.375306 -2.5429384 -3.4593885 -1.1235911 -405.06492 0 55300 -405.06492 -405.06492 -0.10130827 -0.28919446 0.36959913 -0.38432947 -405.06492 0 55400 -405.06492 -405.06492 -0.022848726 -0.0017919843 -0.080054798 0.013300605 -405.06492 0 55463 -405.06492 -405.06492 0.0010715125 0.021125566 0.0090995271 -0.027010556 -405.06492 0 Loop time of 10.6926 on 1 procs for 531 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.064902764 -405.064921105 -405.064921105 Force two-norm initial, final = 0.0836222 3.30734e-05 Force max component initial, final = 0.0545699 2.30608e-05 Final line search alpha, max atom move = 1 2.30608e-05 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6394 | 9.6394 | 9.6394 | 0.0 | 90.15 Neigh | 0.071344 | 0.071344 | 0.071344 | 0.0 | 0.67 Comm | 0.27342 | 0.27342 | 0.27342 | 0.0 | 2.56 Output | 0.00025129 | 0.00025129 | 0.00025129 | 0.0 | 0.00 Modify | 0.0012352 | 0.0012352 | 0.0012352 | 0.0 | 0.01 Other | | 0.7069 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 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 : 55463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55463 -405.08758 -405.08758 -50.496927 212.45 -158.66749 -205.27329 -405.08758 0 55500 -405.08772 -405.08772 -0.61688333 18.129317 2.0304338 -22.010401 -405.08772 0 55600 -405.08773 -405.08773 -0.40410864 3.2598398 -2.9279827 -1.544183 -405.08773 0 55700 -405.08773 -405.08773 -0.32323272 -0.87328297 0.32009525 -0.41651046 -405.08773 0 55800 -405.08773 -405.08773 0.32911042 0.41554446 0.33703319 0.2347536 -405.08773 0 55900 -405.08773 -405.08773 -0.26757084 0.41846206 -0.40668048 -0.81449409 -405.08773 0 56000 -405.08773 -405.08773 0.08568725 0.027901897 0.081692857 0.14746699 -405.08773 0 56008 -405.08773 -405.08773 -0.084512829 -0.10272479 -0.059493397 -0.091320302 -405.08773 0 Loop time of 11.138 on 1 procs for 545 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.08758078 -405.087731088 -405.087731088 Force two-norm initial, final = 0.292427 0.000139102 Force max component initial, final = 0.181379 8.76892e-05 Final line search alpha, max atom move = 1 8.76892e-05 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8335 | 9.8335 | 9.8335 | 0.0 | 88.29 Neigh | 0.29535 | 0.29535 | 0.29535 | 0.0 | 2.65 Comm | 0.29718 | 0.29718 | 0.29718 | 0.0 | 2.67 Output | 0.00028467 | 0.00028467 | 0.00028467 | 0.0 | 0.00 Modify | 0.0012293 | 0.0012293 | 0.0012293 | 0.0 | 0.01 Other | | 0.7104 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7440 ave 7440 max 7440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43392 ave 43392 max 43392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43392 Ave neighs/atom = 374.069 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 : 56008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56008 -405.12479 -405.12479 -87.384335 344.41127 -270.97581 -335.58846 -405.12479 0 56100 -405.12517 -405.12517 10.881571 21.294789 1.4912087 9.858715 -405.12517 0 56200 -405.12517 -405.12517 -0.34724292 0.87064641 -0.62455085 -1.2878243 -405.12517 0 56300 -405.12517 -405.12517 0.02733777 -0.065126939 0.66624185 -0.5191016 -405.12517 0 56400 -405.12517 -405.12517 0.11291616 0.15231149 0.08663557 0.099801421 -405.12517 0 56500 -405.12517 -405.12517 0.13467658 0.15079724 0.095283249 0.15794925 -405.12517 0 56600 -405.12517 -405.12517 0.011796185 0.013113251 0.028542202 -0.006266899 -405.12517 0 56609 -405.12517 -405.12517 -0.033440305 -0.026748807 -0.022303511 -0.051268598 -405.12517 0 Loop time of 12.4565 on 1 procs for 601 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.124785228 -405.125174601 -405.125174601 Force two-norm initial, final = 0.480719 6.06084e-05 Force max component initial, final = 0.29403 4.3771e-05 Final line search alpha, max atom move = 1 4.3771e-05 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.891 | 10.891 | 10.891 | 0.0 | 87.43 Neigh | 0.349 | 0.349 | 0.349 | 0.0 | 2.80 Comm | 0.40988 | 0.40988 | 0.40988 | 0.0 | 3.29 Output | 0.00030136 | 0.00030136 | 0.00030136 | 0.0 | 0.00 Modify | 0.021717 | 0.021717 | 0.021717 | 0.0 | 0.17 Other | | 0.7843 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7441 ave 7441 max 7441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43444 ave 43444 max 43444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43444 Ave neighs/atom = 374.517 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 56609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56609 -405.1729 -405.1729 -98.604499 506.72834 -363.29735 -439.24449 -405.1729 0 56700 -405.17356 -405.17356 2.9048328 2.6129654 2.8073979 3.2941352 -405.17356 0 56800 -405.17357 -405.17357 -1.997627 -0.94661854 -0.84090381 -4.2053587 -405.17357 0 56900 -405.17357 -405.17357 -0.34818192 -0.60339483 0.09889784 -0.54004877 -405.17357 0 57000 -405.17357 -405.17357 0.053374159 0.12655603 -0.12588315 0.15944959 -405.17357 0 57100 -405.17357 -405.17357 -0.030718973 0.0284711 0.044599702 -0.16522772 -405.17357 0 57200 -405.17357 -405.17357 -0.018815674 -0.020618654 -0.024773121 -0.011055247 -405.17357 0 57267 -405.17357 -405.17357 0.0022413406 0.00052465191 0.0030830186 0.0031163512 -405.17357 0 Loop time of 13.5197 on 1 procs for 658 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.17290441 -405.17356806 -405.17356806 Force two-norm initial, final = 0.662155 9.97826e-06 Force max component initial, final = 0.432574 2.66051e-06 Final line search alpha, max atom move = 1 2.66051e-06 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.77 | 11.77 | 11.77 | 0.0 | 87.06 Neigh | 0.47259 | 0.47259 | 0.47259 | 0.0 | 3.50 Comm | 0.31988 | 0.31988 | 0.31988 | 0.0 | 2.37 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.00 Modify | 0.0014606 | 0.0014606 | 0.0014606 | 0.0 | 0.01 Other | | 0.9555 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7442 ave 7442 max 7442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43494 ave 43494 max 43494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43494 Ave neighs/atom = 374.948 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 : 57267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57267 -405.22656 -405.22656 -83.972713 648.04789 -452.86733 -447.0987 -405.22656 0 57300 -405.22731 -405.22731 -28.242744 -36.080265 -21.976348 -26.671621 -405.22731 0 57400 -405.22736 -405.22736 -0.60223422 -2.9851036 -0.38981261 1.5682136 -405.22736 0 57500 -405.22736 -405.22736 -0.93670313 -2.1260811 -1.7228849 1.0388565 -405.22736 0 57600 -405.22736 -405.22736 -0.050605495 -0.05178375 -0.15919923 0.059166492 -405.22736 0 57700 -405.22736 -405.22736 0.063513022 0.0085864705 0.04757826 0.13437434 -405.22736 0 57800 -405.22736 -405.22736 -0.021208717 -0.10871084 -0.0072111407 0.052295826 -405.22736 0 57900 -405.22736 -405.22736 0.0027418917 0.0035148582 0.0033467325 0.0013640844 -405.22736 0 57959 -405.22736 -405.22736 -9.9293337e-05 -0.00031363764 -0.0004916345 0.00050739213 -405.22736 0 Loop time of 14.6102 on 1 procs for 692 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.226558696 -405.227363681 -405.227363681 Force two-norm initial, final = 0.786455 6.93173e-07 Force max component initial, final = 0.55317 4.33148e-07 Final line search alpha, max atom move = 1 4.33148e-07 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.472 | 12.472 | 12.472 | 0.0 | 85.37 Neigh | 0.6898 | 0.6898 | 0.6898 | 0.0 | 4.72 Comm | 0.40459 | 0.40459 | 0.40459 | 0.0 | 2.77 Output | 0.00033832 | 0.00033832 | 0.00033832 | 0.0 | 0.00 Modify | 0.042459 | 0.042459 | 0.042459 | 0.0 | 0.29 Other | | 1.001 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43525 ave 43525 max 43525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43525 Ave neighs/atom = 375.216 Neighbor list builds = 81 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 : 57959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57959 -405.27875 -405.27875 -96.760644 695.86784 -530.11506 -456.03471 -405.27875 0 58000 -405.27953 -405.27953 -28.189119 -27.94114 -0.059322543 -56.566895 -405.27953 0 58100 -405.27958 -405.27958 -6.2383058 0.26254463 -3.1658996 -15.811563 -405.27958 0 58200 -405.27958 -405.27958 -0.57122042 -1.0687351 0.42268576 -1.0676119 -405.27958 0 58300 -405.27958 -405.27958 -1.5279492 -3.1746954 -0.7027498 -0.70640229 -405.27958 0 58400 -405.27958 -405.27958 0.22386452 -0.45156608 1.2344968 -0.11133718 -405.27958 0 58500 -405.27958 -405.27958 0.013647597 0.035968696 0.024510383 -0.019536288 -405.27958 0 58600 -405.27958 -405.27958 -0.015785812 0.0067375088 0.04392628 -0.098021225 -405.27958 0 58700 -405.27958 -405.27958 -0.0005887487 -0.00032473492 -0.00082053469 -0.00062097649 -405.27958 0 58800 -405.27958 -405.27958 -5.7568911e-08 -3.4681732e-09 -2.0629741e-07 3.7058854e-08 -405.27958 0 58863 -405.27958 -405.27958 -1.0627443e-08 3.0477659e-09 -8.2280261e-10 -3.4107291e-08 -405.27958 0 Loop time of 19.278 on 1 procs for 904 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.278750983 -405.279580604 -405.279580604 Force two-norm initial, final = 0.851698 2.94617e-11 Force max component initial, final = 0.593949 2.91147e-11 Final line search alpha, max atom move = 1 2.91147e-11 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.548 | 16.548 | 16.548 | 0.0 | 85.84 Neigh | 0.97386 | 0.97386 | 0.97386 | 0.0 | 5.05 Comm | 0.52101 | 0.52101 | 0.52101 | 0.0 | 2.70 Output | 0.00045848 | 0.00045848 | 0.00045848 | 0.0 | 0.00 Modify | 0.022394 | 0.022394 | 0.022394 | 0.0 | 0.12 Other | | 1.212 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7424 ave 7424 max 7424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43566 ave 43566 max 43566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43566 Ave neighs/atom = 375.569 Neighbor list builds = 126 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 58863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58863 -405.32054 -405.32054 -48.870501 747.27373 -591.31218 -302.57305 -405.32054 0 58900 -405.32111 -405.32111 -12.23636 -22.284662 -4.3309391 -10.09348 -405.32111 0 59000 -405.32114 -405.32114 -0.75851661 -1.0981473 -0.26813377 -0.90926876 -405.32114 0 59100 -405.32114 -405.32114 1.1876731 1.5757524 1.237121 0.75014596 -405.32114 0 59200 -405.32114 -405.32114 0.099543698 0.019439246 -0.19678981 0.47598166 -405.32114 0 59300 -405.32114 -405.32114 -0.0551475 -0.087084352 -0.057206658 -0.021151489 -405.32114 0 59400 -405.32114 -405.32114 -0.00046180527 0.0027127303 0.0041096981 -0.0082078442 -405.32114 0 59500 -405.32114 -405.32114 0.00011632286 0.00010802495 6.6403154e-05 0.00017454047 -405.32114 0 59585 -405.32114 -405.32114 1.6212607e-09 -6.2178003e-08 -2.9943135e-08 9.6984921e-08 -405.32114 0 Loop time of 14.8258 on 1 procs for 722 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.320542643 -405.321139558 -405.321139558 Force two-norm initial, final = 0.859279 6.69305e-10 Force max component initial, final = 0.637772 1.79228e-10 Final line search alpha, max atom move = 1 1.79228e-10 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.105 | 13.105 | 13.105 | 0.0 | 88.39 Neigh | 0.32953 | 0.32953 | 0.32953 | 0.0 | 2.22 Comm | 0.41471 | 0.41471 | 0.41471 | 0.0 | 2.80 Output | 0.00034428 | 0.00034428 | 0.00034428 | 0.0 | 0.00 Modify | 0.022005 | 0.022005 | 0.022005 | 0.0 | 0.15 Other | | 0.9545 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43576 ave 43576 max 43576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43576 Ave neighs/atom = 375.655 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 59585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59585 -405.3425 -405.3425 -24.237902 712.41908 -636.27464 -148.85815 -405.3425 0 59600 -405.34281 -405.34281 -5.5656029 -24.325334 4.5029776 3.1255477 -405.34281 0 59700 -405.34283 -405.34283 3.8150842 12.415947 2.3676604 -3.3383552 -405.34283 0 59800 -405.34283 -405.34283 0.029743989 1.5832235 1.1661618 -2.6601533 -405.34283 0 59900 -405.34283 -405.34283 -0.63349023 -0.88156543 1.5545261 -2.5734314 -405.34283 0 60000 -405.34283 -405.34283 1.3450249 1.6522277 1.4579171 0.92492991 -405.34283 0 60100 -405.34283 -405.34283 -0.14877099 -0.1969761 -0.2644038 0.015066923 -405.34283 0 60200 -405.34283 -405.34283 -0.1271885 -0.12177021 -0.16195149 -0.0978438 -405.34283 0 60300 -405.34283 -405.34283 0.061892653 0.030028876 0.090857396 0.064791686 -405.34283 0 60400 -405.34283 -405.34283 -0.023870596 -0.036332421 0.047890847 -0.083170215 -405.34283 0 60500 -405.34283 -405.34283 0.0031366235 -0.0027437616 -0.0085537041 0.020707336 -405.34283 0 60537 -405.34283 -405.34283 0.0031874736 -0.00094481451 0.013996202 -0.0034889666 -405.34283 0 Loop time of 19.4306 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 = -405.342497361 -405.342828549 -405.342828549 Force two-norm initial, final = 0.826864 1.26517e-05 Force max component initial, final = 0.607996 1.19486e-05 Final line search alpha, max atom move = 1 1.19486e-05 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.818 | 17.818 | 17.818 | 0.0 | 91.70 Neigh | 0.17075 | 0.17075 | 0.17075 | 0.0 | 0.88 Comm | 0.46598 | 0.46598 | 0.46598 | 0.0 | 2.40 Output | 0.0004909 | 0.0004909 | 0.0004909 | 0.0 | 0.00 Modify | 0.0021608 | 0.0021608 | 0.0021608 | 0.0 | 0.01 Other | | 0.9736 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7416 ave 7416 max 7416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43540 ave 43540 max 43540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43540 Ave neighs/atom = 375.345 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 : 60537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60537 -405.33581 -405.33581 3.7875823 612.14241 -659.51303 58.733359 -405.33581 0 60600 -405.33602 -405.33602 -1.9501541 -1.1330637 -2.5451771 -2.1722216 -405.33602 0 60700 -405.33602 -405.33602 -1.2005783 -0.53539899 -0.43670552 -2.6296303 -405.33602 0 60800 -405.33602 -405.33602 -1.1102297 -0.57586389 -1.7593233 -0.99550184 -405.33602 0 60900 -405.33602 -405.33602 0.0032439532 -0.016251679 -0.055779953 0.081763492 -405.33602 0 60995 -405.33602 -405.33602 -0.0017951937 0.0028207374 -0.0012577059 -0.0069486126 -405.33602 0 Loop time of 9.29051 on 1 procs for 458 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.335809465 -405.336024836 -405.336024836 Force two-norm initial, final = 0.770053 7.09631e-06 Force max component initial, final = 0.562831 5.92986e-06 Final line search alpha, max atom move = 1 5.92986e-06 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.284 | 8.284 | 8.284 | 0.0 | 89.17 Neigh | 0.092013 | 0.092013 | 0.092013 | 0.0 | 0.99 Comm | 0.23908 | 0.23908 | 0.23908 | 0.0 | 2.57 Output | 0.00022364 | 0.00022364 | 0.00022364 | 0.0 | 0.00 Modify | 0.0010693 | 0.0010693 | 0.0010693 | 0.0 | 0.01 Other | | 0.6741 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7406 ave 7406 max 7406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43564 ave 43564 max 43564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43564 Ave neighs/atom = 375.552 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 : 60995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60995 -405.29349 -405.29349 87.897409 527.41087 -634.99164 371.273 -405.29349 0 61000 -405.294 -405.294 -140.48786 -233.28724 -115.8804 -72.295926 -405.294 0 61100 -405.29417 -405.29417 6.2184777 -4.6678134 -2.8455934 26.16884 -405.29417 0 61200 -405.29418 -405.29418 2.4358879 4.80781 3.0624274 -0.56257367 -405.29418 0 61300 -405.29418 -405.29418 -3.074881 -4.5322469 -4.9357434 0.24334736 -405.29418 0 61400 -405.29418 -405.29418 0.16671406 -0.92120116 0.82554174 0.59580159 -405.29418 0 61500 -405.29418 -405.29418 -1.0549397 -1.773557 0.85074574 -2.242008 -405.29418 0 61600 -405.29418 -405.29418 0.13046252 0.051809406 0.099146738 0.24043143 -405.29418 0 61700 -405.29418 -405.29418 -0.009466927 0.0085265611 -0.0023285587 -0.034598783 -405.29418 0 61800 -405.29418 -405.29418 -0.099829047 -0.15963002 -0.04800506 -0.091852066 -405.29418 0 61855 -405.29418 -405.29418 0.024415296 0.039711903 0.00091738518 0.0326166 -405.29418 0 Loop time of 18.3728 on 1 procs for 860 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.293488778 -405.294179182 -405.294179182 Force two-norm initial, final = 0.780313 5.0586e-05 Force max component initial, final = 0.541906 3.38783e-05 Final line search alpha, max atom move = 1 3.38783e-05 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.592 | 15.592 | 15.592 | 0.0 | 84.87 Neigh | 0.8608 | 0.8608 | 0.8608 | 0.0 | 4.69 Comm | 0.45016 | 0.45016 | 0.45016 | 0.0 | 2.45 Output | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 0.00 Modify | 0.0020275 | 0.0020275 | 0.0020275 | 0.0 | 0.01 Other | | 1.467 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7397 ave 7397 max 7397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43560 ave 43560 max 43560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43560 Ave neighs/atom = 375.517 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 : 61855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61855 -405.21236 -405.21236 139.48627 358.49107 -618.74837 678.7161 -405.21236 0 61900 -405.21401 -405.21401 56.346391 99.918934 5.2718511 63.848388 -405.21401 0 62000 -405.2141 -405.2141 -5.8778038 -3.6023315 -18.93681 4.9057303 -405.2141 0 62100 -405.2141 -405.2141 2.4499727 -2.8346711 5.9025203 4.2820688 -405.2141 0 62200 -405.2141 -405.2141 -0.096691409 0.27145806 -0.074599929 -0.48693236 -405.2141 0 62300 -405.2141 -405.2141 0.0086976176 0.25714951 -0.47446895 0.24341229 -405.2141 0 62400 -405.2141 -405.2141 -0.059243924 -0.20166856 -0.24709787 0.27103466 -405.2141 0 62500 -405.2141 -405.2141 0.0047398215 0.016563284 0.030645504 -0.032989323 -405.2141 0 62600 -405.2141 -405.2141 -4.039489e-05 -0.0023666221 0.0022323367 1.3100715e-05 -405.2141 0 62653 -405.2141 -405.2141 5.2034843e-09 5.0517914e-07 -5.7170742e-07 8.2138726e-08 -405.2141 0 Loop time of 16.8609 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 = -405.212359606 -405.214101355 -405.214101355 Force two-norm initial, final = 0.866475 9.40697e-10 Force max component initial, final = 0.57919 4.8808e-10 Final line search alpha, max atom move = 1 4.8808e-10 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.577 | 14.577 | 14.577 | 0.0 | 86.45 Neigh | 0.77209 | 0.77209 | 0.77209 | 0.0 | 4.58 Comm | 0.45803 | 0.45803 | 0.45803 | 0.0 | 2.72 Output | 0.00040364 | 0.00040364 | 0.00040364 | 0.0 | 0.00 Modify | 0.0017622 | 0.0017622 | 0.0017622 | 0.0 | 0.01 Other | | 1.052 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7396 ave 7396 max 7396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43543 ave 43543 max 43543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43543 Ave neighs/atom = 375.371 Neighbor list builds = 84 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 : 62653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62653 -405.09378 -405.09378 196.1307 157.85714 -574.97007 1005.505 -405.09378 0 62700 -405.09712 -405.09712 20.420512 14.993778 78.957491 -32.689733 -405.09712 0 62800 -405.09728 -405.09728 -9.8687179 -11.116076 -6.9189263 -11.571151 -405.09728 0 62900 -405.09729 -405.09729 -3.3741014 -5.1100728 -1.4698483 -3.5423832 -405.09729 0 63000 -405.09729 -405.09729 -1.6671012 -1.4447492 -0.38725271 -3.1693018 -405.09729 0 63100 -405.09729 -405.09729 -0.087994944 -0.4217963 1.3962216 -1.2384101 -405.09729 0 63200 -405.09729 -405.09729 -0.089566331 -0.10938438 -0.24673131 0.08741669 -405.09729 0 63300 -405.09729 -405.09729 0.13321037 0.13215848 0.13049937 0.13697327 -405.09729 0 63400 -405.09729 -405.09729 0.056719816 0.12103 0.080696954 -0.031567503 -405.09729 0 63500 -405.09729 -405.09729 0.02745693 0.014539348 0.026004165 0.041827277 -405.09729 0 63600 -405.09729 -405.09729 -5.948818e-05 -0.0039002258 -0.0088106587 0.01253242 -405.09729 0 63700 -405.09729 -405.09729 -0.0069607687 -0.0086678613 -0.0089161964 -0.0032982485 -405.09729 0 63800 -405.09729 -405.09729 -1.3163313e-06 4.7700862e-06 -6.9662316e-06 -1.7528485e-06 -405.09729 0 63878 -405.09729 -405.09729 1.8982798e-09 1.9602072e-08 -1.0165891e-08 -3.7413415e-09 -405.09729 0 Loop time of 25.4035 on 1 procs for 1225 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.093779885 -405.097287333 -405.097287333 Force two-norm initial, final = 1.04288 4.02103e-11 Force max component initial, final = 0.858157 1.67316e-11 Final line search alpha, max atom move = 1 1.67316e-11 Iterations, force evaluations = 1225 2450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.731 | 22.731 | 22.731 | 0.0 | 89.48 Neigh | 0.65956 | 0.65956 | 0.65956 | 0.0 | 2.60 Comm | 0.54956 | 0.54956 | 0.54956 | 0.0 | 2.16 Output | 0.00058007 | 0.00058007 | 0.00058007 | 0.0 | 0.00 Modify | 0.0027556 | 0.0027556 | 0.0027556 | 0.0 | 0.01 Other | | 1.46 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7385 ave 7385 max 7385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43530 ave 43530 max 43530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43530 Ave neighs/atom = 375.259 Neighbor list builds = 74 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63878 -404.94417 -404.94417 276.28051 -15.40655 -500.8589 1345.107 -404.94417 0 63900 -404.94932 -404.94932 39.32019 42.762734 66.178392 9.0194428 -404.94932 0 64000 -404.94979 -404.94979 -7.0531478 -3.3205428 0.89726625 -18.736167 -404.94979 0 64100 -404.94981 -404.94981 -2.6374672 -1.7639003 -2.7268428 -3.4216585 -404.94981 0 64200 -404.94982 -404.94982 4.0352648 1.9873426 2.1546816 7.9637704 -404.94982 0 64300 -404.94982 -404.94982 2.2653198 3.013492 2.363618 1.4188494 -404.94982 0 64400 -404.94982 -404.94982 -1.1093961 -1.2071441 -1.2522621 -0.86878226 -404.94982 0 64500 -404.94982 -404.94982 0.50252968 -0.20486204 1.2948421 0.41760897 -404.94982 0 64600 -404.94982 -404.94982 -0.072715564 -0.1506361 -0.0066749844 -0.060835611 -404.94982 0 64700 -404.94982 -404.94982 -0.0099356768 -0.065948647 -0.0080760096 0.044217626 -404.94982 0 64800 -404.94982 -404.94982 0.0019247515 0.0087929722 0.0021698497 -0.0051885673 -404.94982 0 64900 -404.94982 -404.94982 0.0044006339 -0.00030503363 0.0069316092 0.0065753262 -404.94982 0 65000 -404.94982 -404.94982 -1.2942357e-06 0.0003795509 -0.00025286687 -0.00013056674 -404.94982 0 65095 -404.94982 -404.94982 7.1321053e-08 -1.3388347e-07 2.2433075e-07 1.2351588e-07 -404.94982 0 Loop time of 26.0751 on 1 procs for 1217 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.944168548 -404.949817006 -404.949817006 Force two-norm initial, final = 1.28575 2.48956e-10 Force max component initial, final = 1.14819 1.91567e-10 Final line search alpha, max atom move = 1 1.91567e-10 Iterations, force evaluations = 1217 2434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.38 | 22.38 | 22.38 | 0.0 | 85.83 Neigh | 1.3744 | 1.3744 | 1.3744 | 0.0 | 5.27 Comm | 0.75797 | 0.75797 | 0.75797 | 0.0 | 2.91 Output | 0.00063705 | 0.00063705 | 0.00063705 | 0.0 | 0.00 Modify | 0.080235 | 0.080235 | 0.080235 | 0.0 | 0.31 Other | | 1.482 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7384 ave 7384 max 7384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43510 ave 43510 max 43510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43510 Ave neighs/atom = 375.086 Neighbor list builds = 156 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 65095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65095 -404.77279 -404.77279 334.66381 -184.55802 -416.50707 1605.0565 -404.77279 0 65100 -404.77777 -404.77777 -78.192083 -133.69833 -142.03473 41.156807 -404.77777 0 65200 -404.7802 -404.7802 -57.841423 -88.959787 -33.899058 -50.665425 -404.7802 0 65300 -404.7803 -404.7803 -12.799265 -13.419011 -23.822967 -1.1558177 -404.7803 0 65400 -404.78032 -404.78032 -0.15674869 -3.0527482 -5.9582962 8.5407983 -404.78032 0 65500 -404.78032 -404.78032 2.7022918 3.6113641 3.4253243 1.0701871 -404.78032 0 65600 -404.78032 -404.78032 -0.80126009 -1.6546066 -1.8087773 1.0596036 -404.78032 0 65700 -404.78032 -404.78032 -0.18785261 0.45652109 0.51821756 -1.5382965 -404.78032 0 65800 -404.78032 -404.78032 0.00025970753 0.11564723 0.13214814 -0.24701625 -404.78032 0 65900 -404.78032 -404.78032 -0.10102141 -0.14935027 -0.21915767 0.065443705 -404.78032 0 66000 -404.78032 -404.78032 -0.00025991924 -0.11819751 -0.088383465 0.20580121 -404.78032 0 66100 -404.78032 -404.78032 -0.014180512 -0.014424895 -0.0054871292 -0.022629511 -404.78032 0 66143 -404.78032 -404.78032 0.013961546 0.022699959 0.015561818 0.0036228609 -404.78032 0 Loop time of 23.4949 on 1 procs for 1048 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.772785952 -404.780320474 -404.780320474 Force two-norm initial, final = 1.49534 2.9917e-05 Force max component initial, final = 1.37039 1.93893e-05 Final line search alpha, max atom move = 1 1.93893e-05 Iterations, force evaluations = 1048 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.559 | 19.559 | 19.559 | 0.0 | 83.25 Neigh | 2.1986 | 2.1986 | 2.1986 | 0.0 | 9.36 Comm | 0.4813 | 0.4813 | 0.4813 | 0.0 | 2.05 Output | 0.00053549 | 0.00053549 | 0.00053549 | 0.0 | 0.00 Modify | 0.0024588 | 0.0024588 | 0.0024588 | 0.0 | 0.01 Other | | 1.253 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7384 ave 7384 max 7384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43474 ave 43474 max 43474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43474 Ave neighs/atom = 374.776 Neighbor list builds = 253 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 : 66143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66143 -404.58965 -404.58965 374.95842 -329.03153 -334.72798 1788.6348 -404.58965 0 66200 -404.59824 -404.59824 -26.100978 -31.064406 24.411019 -71.649549 -404.59824 0 66300 -404.59844 -404.59844 -4.7188796 8.3998643 -4.8194603 -17.737043 -404.59844 0 66400 -404.59844 -404.59844 1.8598266 -2.4024865 2.4082063 5.5737601 -404.59844 0 66500 -404.59844 -404.59844 1.7516842 2.8134855 4.3614737 -1.9199066 -404.59844 0 66600 -404.59844 -404.59844 0.46653198 -0.2043052 0.93224384 0.67165731 -404.59844 0 66700 -404.59844 -404.59844 -0.063368174 -0.020056147 -0.035786055 -0.13426232 -404.59844 0 66800 -404.59844 -404.59844 0.0065759192 0.011443514 -0.0041831898 0.012467434 -404.59844 0 66900 -404.59844 -404.59844 -0.0026791687 -0.0035381145 -0.0032902349 -0.0012091567 -404.59844 0 67000 -404.59844 -404.59844 -0.0072811727 -0.0076987368 -0.0091356202 -0.0050091611 -404.59844 0 67100 -404.59844 -404.59844 -0.0018561564 3.0843748e-05 -0.00021954881 -0.0053797643 -404.59844 0 67200 -404.59844 -404.59844 0.0017160691 0.0018426692 0.0018566173 0.0014489209 -404.59844 0 67288 -404.59844 -404.59844 9.1610053e-08 1.815319e-05 -2.2299659e-05 4.4212994e-06 -404.59844 0 Loop time of 24.0261 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 = -404.589652784 -404.598443872 -404.598443872 Force two-norm initial, final = 1.65486 2.50541e-08 Force max component initial, final = 1.52756 1.90514e-08 Final line search alpha, max atom move = 1 1.90514e-08 Iterations, force evaluations = 1145 2290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.819 | 20.819 | 20.819 | 0.0 | 86.65 Neigh | 0.89067 | 0.89067 | 0.89067 | 0.0 | 3.71 Comm | 0.66877 | 0.66877 | 0.66877 | 0.0 | 2.78 Output | 0.00055385 | 0.00055385 | 0.00055385 | 0.0 | 0.00 Modify | 0.02299 | 0.02299 | 0.02299 | 0.0 | 0.10 Other | | 1.624 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7384 ave 7384 max 7384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43411 ave 43411 max 43411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43411 Ave neighs/atom = 374.233 Neighbor list builds = 108 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 : 67288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67288 -404.40428 -404.40428 369.47509 -445.57111 -274.49582 1828.4922 -404.40428 0 67300 -404.41178 -404.41178 75.871396 299.15304 219.32055 -290.8594 -404.41178 0 67400 -404.41334 -404.41334 10.443594 19.019477 -11.038159 23.349465 -404.41334 0 67500 -404.41339 -404.41339 4.6787492 6.7703295 -2.8363833 10.102301 -404.41339 0 67600 -404.41339 -404.41339 0.059360767 0.86785292 -0.35142229 -0.33834832 -404.41339 0 67700 -404.41339 -404.41339 -0.75667594 -2.2459242 1.3626403 -1.3867439 -404.41339 0 67800 -404.41339 -404.41339 -0.12854812 -0.13651693 -0.16677945 -0.082347979 -404.41339 0 67900 -404.41339 -404.41339 -0.10547435 -0.080371891 -0.085086591 -0.15096458 -404.41339 0 68000 -404.41339 -404.41339 -0.091763375 -0.046708187 -0.009502218 -0.21907972 -404.41339 0 68100 -404.41339 -404.41339 0.022072605 -0.031608486 -0.023996276 0.12182258 -404.41339 0 68200 -404.41339 -404.41339 -0.00041038861 -0.00036671219 -0.00024502663 -0.000619427 -404.41339 0 68300 -404.41339 -404.41339 -4.4255789e-06 -3.1752262e-06 -5.0530696e-06 -5.0484409e-06 -404.41339 0 68366 -404.41339 -404.41339 -5.2271239e-08 -3.598103e-08 -5.8269721e-08 -6.2562966e-08 -404.41339 0 Loop time of 22.903 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 = -404.404283421 -404.413390904 -404.413390904 Force two-norm initial, final = 1.7018 1.25235e-10 Force max component initial, final = 1.56209 5.34355e-11 Final line search alpha, max atom move = 1 5.34355e-11 Iterations, force evaluations = 1078 2156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.683 | 19.683 | 19.683 | 0.0 | 85.94 Neigh | 1.1274 | 1.1274 | 1.1274 | 0.0 | 4.92 Comm | 0.60134 | 0.60134 | 0.60134 | 0.0 | 2.63 Output | 0.00054002 | 0.00054002 | 0.00054002 | 0.0 | 0.00 Modify | 0.0024667 | 0.0024667 | 0.0024667 | 0.0 | 0.01 Other | | 1.488 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7393 ave 7393 max 7393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43352 ave 43352 max 43352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43352 Ave neighs/atom = 373.724 Neighbor list builds = 134 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68366 -404.22472 -404.22472 368.72159 -488.95979 -213.55616 1808.6807 -404.22472 0 68400 -404.23294 -404.23294 -61.605558 -39.267698 -88.558977 -56.99 -404.23294 0 68500 -404.23332 -404.23332 -15.477107 -17.167689 -31.073043 1.8094122 -404.23332 0 68600 -404.23333 -404.23333 -1.7397472 -0.5771023 0.71174617 -5.3538855 -404.23333 0 68700 -404.23333 -404.23333 0.82239452 -1.4813019 2.2197512 1.7287342 -404.23333 0 68800 -404.23333 -404.23333 1.493921 -0.24802282 2.6793998 2.0503862 -404.23333 0 68900 -404.23333 -404.23333 -0.0072744389 -0.088590625 0.21007445 -0.14330714 -404.23333 0 69000 -404.23333 -404.23333 -0.080965034 -0.096482672 0.16291056 -0.30932299 -404.23333 0 69100 -404.23333 -404.23333 -0.29724617 -0.26860826 -0.33594547 -0.28718479 -404.23333 0 69200 -404.23333 -404.23333 0.023953421 0.01124241 0.048190938 0.012426914 -404.23333 0 69300 -404.23333 -404.23333 0.0028483512 0.0022604064 0.0036060397 0.0026786075 -404.23333 0 69400 -404.23333 -404.23333 1.4629866e-07 -1.2620824e-06 2.5854847e-06 -8.8450625e-07 -404.23333 0 69500 -404.23333 -404.23333 6.9041723e-08 1.412222e-07 -1.0604713e-08 7.6507683e-08 -404.23333 0 69600 -404.23333 -404.23333 -2.3643061e-09 -3.3628138e-09 -3.4981209e-09 -2.3198359e-10 -404.23333 0 69624 -404.23333 -404.23333 6.817126e-10 4.8142288e-09 -3.390243e-09 6.2115201e-10 -404.23333 0 Loop time of 26.2614 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 = -404.224723983 -404.233330177 -404.233330177 Force two-norm initial, final = 1.68602 6.19942e-12 Force max component initial, final = 1.54569 4.11668e-12 Final line search alpha, max atom move = 1 4.11668e-12 Iterations, force evaluations = 1258 2516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.528 | 23.528 | 23.528 | 0.0 | 89.59 Neigh | 0.77421 | 0.77421 | 0.77421 | 0.0 | 2.95 Comm | 0.64174 | 0.64174 | 0.64174 | 0.0 | 2.44 Output | 0.0006268 | 0.0006268 | 0.0006268 | 0.0 | 0.00 Modify | 0.023186 | 0.023186 | 0.023186 | 0.0 | 0.09 Other | | 1.294 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7393 ave 7393 max 7393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 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 : 69624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69624 -404.0575 -404.0575 344.05774 -520.54768 -167.35914 1720.0801 -404.0575 0 69700 -404.06492 -404.06492 -1.5497039 12.746359 16.317573 -33.713044 -404.06492 0 69800 -404.06504 -404.06504 -2.0275228 2.79142 -8.1966571 -0.67733124 -404.06504 0 69900 -404.06505 -404.06505 0.056216832 -1.3288138 -1.8120148 3.3094791 -404.06505 0 70000 -404.06505 -404.06505 0.70734423 0.69189004 0.23091595 1.1992267 -404.06505 0 70100 -404.06505 -404.06505 -0.19015762 0.89960591 1.2071578 -2.6772366 -404.06505 0 70200 -404.06505 -404.06505 -0.15246482 0.30650398 0.40277738 -1.1666758 -404.06505 0 70300 -404.06505 -404.06505 -0.50408665 -0.64669312 -0.67751544 -0.18805139 -404.06505 0 70400 -404.06505 -404.06505 0.01511218 0.028019426 0.0062491793 0.011067933 -404.06505 0 70500 -404.06505 -404.06505 0.0055655408 0.011324773 -0.018648752 0.024020601 -404.06505 0 70555 -404.06505 -404.06505 -0.0030355815 0.004326699 0.00066706129 -0.014100505 -404.06505 0 Loop time of 20.2805 on 1 procs for 931 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.05749794 -404.065049578 -404.065049578 Force two-norm initial, final = 1.61158 1.36022e-05 Force max component initial, final = 1.4705 1.20524e-05 Final line search alpha, max atom move = 1 1.20524e-05 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.01 | 17.01 | 17.01 | 0.0 | 83.87 Neigh | 1.5753 | 1.5753 | 1.5753 | 0.0 | 7.77 Comm | 0.52426 | 0.52426 | 0.52426 | 0.0 | 2.59 Output | 0.0004673 | 0.0004673 | 0.0004673 | 0.0 | 0.00 Modify | 0.0021095 | 0.0021095 | 0.0021095 | 0.0 | 0.01 Other | | 1.169 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7393 ave 7393 max 7393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43318 ave 43318 max 43318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43318 Ave neighs/atom = 373.431 Neighbor list builds = 180 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 70555 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70555 -403.90743 -403.90743 290.09314 -534.2086 -144.46979 1548.9578 -403.90743 0 70600 -403.9132 -403.9132 -32.226978 -6.6448995 -74.308631 -15.727404 -403.9132 0 70700 -403.91347 -403.91347 -20.785387 -48.757756 5.9044226 -19.502827 -403.91347 0 70800 -403.91349 -403.91349 -2.1324593 -3.5072765 -0.58667982 -2.3034218 -403.91349 0 70900 -403.91349 -403.91349 -0.1280675 -0.85785893 0.19361389 0.28004254 -403.91349 0 71000 -403.91349 -403.91349 0.53914506 0.66460572 0.64380302 0.30902643 -403.91349 0 71100 -403.91349 -403.91349 0.40096807 0.55411159 0.51752507 0.13126754 -403.91349 0 71200 -403.91349 -403.91349 0.21515487 0.3118637 0.30398912 0.029611775 -403.91349 0 71300 -403.91349 -403.91349 -0.024967006 0.028204884 -0.046750662 -0.05635524 -403.91349 0 71400 -403.91349 -403.91349 0.00025007056 0.00031828191 -3.6633203e-06 0.00043559309 -403.91349 0 71500 -403.91349 -403.91349 -1.3659421e-05 0.00038451483 -0.00021202295 -0.00021347014 -403.91349 0 71600 -403.91349 -403.91349 -9.4815033e-07 -3.9209483e-07 -2.0989905e-06 -3.5336567e-07 -403.91349 0 71661 -403.91349 -403.91349 -2.2000528e-06 -2.6431703e-06 -1.605658e-06 -2.3513302e-06 -403.91349 0 Loop time of 23.3658 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 = -403.907426469 -403.913492042 -403.913492042 Force two-norm initial, final = 1.46744 3.37053e-09 Force max component initial, final = 1.32465 2.26153e-09 Final line search alpha, max atom move = 1 2.26153e-09 Iterations, force evaluations = 1106 2212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.963 | 19.963 | 19.963 | 0.0 | 85.44 Neigh | 1.0749 | 1.0749 | 1.0749 | 0.0 | 4.60 Comm | 0.43189 | 0.43189 | 0.43189 | 0.0 | 1.85 Output | 0.00054669 | 0.00054669 | 0.00054669 | 0.0 | 0.00 Modify | 0.022885 | 0.022885 | 0.022885 | 0.0 | 0.10 Other | | 1.873 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7431 ave 7431 max 7431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 Neighbor list builds = 128 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 71661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71661 -403.77785 -403.77785 264.83782 -465.66848 -95.762584 1355.9445 -403.77785 0 71700 -403.78223 -403.78223 12.829059 12.034478 19.777573 6.6751257 -403.78223 0 71800 -403.78241 -403.78241 2.7598356 6.2279366 12.3795 -10.327929 -403.78241 0 71900 -403.78241 -403.78241 0.69676993 0.34412475 0.25334852 1.4928365 -403.78241 0 72000 -403.78241 -403.78241 0.069700312 0.087575526 0.28801511 -0.1664897 -403.78241 0 72100 -403.78241 -403.78241 -0.58744663 -0.58746176 -0.50752848 -0.66734965 -403.78241 0 72200 -403.78241 -403.78241 0.00098888177 -0.017499246 0.0056008377 0.014865053 -403.78241 0 72300 -403.78241 -403.78241 -0.00071888999 -0.00036893743 -0.037627449 0.035839717 -403.78241 0 72400 -403.78241 -403.78241 0.0016793258 0.0077713675 -0.0039721879 0.0012387977 -403.78241 0 72500 -403.78241 -403.78241 -4.0053656e-09 -1.5197195e-07 -1.4644897e-07 2.8640482e-07 -403.78241 0 72598 -403.78241 -403.78241 1.6302282e-08 -1.7559478e-09 1.1167258e-08 3.9495536e-08 -403.78241 0 Loop time of 19.3435 on 1 procs for 937 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.777849396 -403.782410025 -403.782410025 Force two-norm initial, final = 1.28138 3.6922e-11 Force max component initial, final = 1.15991 3.37818e-11 Final line search alpha, max atom move = 1 3.37818e-11 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.012 | 17.012 | 17.012 | 0.0 | 87.95 Neigh | 0.50014 | 0.50014 | 0.50014 | 0.0 | 2.59 Comm | 0.59002 | 0.59002 | 0.59002 | 0.0 | 3.05 Output | 0.00044179 | 0.00044179 | 0.00044179 | 0.0 | 0.00 Modify | 0.0020931 | 0.0020931 | 0.0020931 | 0.0 | 0.01 Other | | 1.238 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7432 ave 7432 max 7432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 72598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72598 -403.67133 -403.67133 224.34059 -395.53723 -63.291703 1131.8507 -403.67133 0 72600 -403.67166 -403.67166 242.59942 399.67815 300.57467 27.545439 -403.67166 0 72700 -403.67444 -403.67444 -0.89426947 5.0320643 -6.676218 -1.0386548 -403.67444 0 72800 -403.67445 -403.67445 2.8746476 5.4859749 2.3530703 0.7848976 -403.67445 0 72900 -403.67445 -403.67445 -0.052517896 0.21419936 0.26331267 -0.63506572 -403.67445 0 73000 -403.67445 -403.67445 -0.30593417 -1.593308 -0.44917144 1.1246769 -403.67445 0 73100 -403.67445 -403.67445 0.0028447578 0.017558852 0.12622912 -0.1352537 -403.67445 0 73200 -403.67445 -403.67445 0.00031427293 -9.8235637e-05 0.0010490785 -8.0241027e-06 -403.67445 0 73300 -403.67445 -403.67445 -8.4508432e-08 -8.3785968e-08 -8.4666618e-08 -8.5072709e-08 -403.67445 0 73343 -403.67445 -403.67445 -5.2497735e-10 6.0235971e-09 7.0643476e-09 -1.4662877e-08 -403.67445 0 Loop time of 15.5802 on 1 procs for 745 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.67133114 -403.674447552 -403.674447552 Force two-norm initial, final = 1.06976 4.63641e-11 Force max component initial, final = 0.968467 1.25452e-11 Final line search alpha, max atom move = 1 1.25452e-11 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.625 | 13.625 | 13.625 | 0.0 | 87.45 Neigh | 0.64747 | 0.64747 | 0.64747 | 0.0 | 4.16 Comm | 0.35906 | 0.35906 | 0.35906 | 0.0 | 2.30 Output | 0.00037336 | 0.00037336 | 0.00037336 | 0.0 | 0.00 Modify | 0.0016377 | 0.0016377 | 0.0016377 | 0.0 | 0.01 Other | | 0.9468 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7424 ave 7424 max 7424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 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 : 73343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73343 -403.58961 -403.58961 167.19254 -313.4523 -46.460037 861.48995 -403.58961 0 73400 -403.59139 -403.59139 16.144057 16.217659 18.52626 13.688252 -403.59139 0 73500 -403.59145 -403.59145 6.5169686 6.9895357 8.1210081 4.4403621 -403.59145 0 73600 -403.59145 -403.59145 -0.91982369 -0.32467357 -1.9999237 -0.43487384 -403.59145 0 73700 -403.59145 -403.59145 -0.12806289 -0.08624159 -0.05638638 -0.24156069 -403.59145 0 73800 -403.59145 -403.59145 0.011098174 0.016293366 0.044427778 -0.027426622 -403.59145 0 73895 -403.59145 -403.59145 -0.00041409503 -0.003406764 0.0031046746 -0.00094019575 -403.59145 0 Loop time of 11.7048 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 = -403.589611507 -403.591446446 -403.591446446 Force two-norm initial, final = 0.818095 4.0525e-06 Force max component initial, final = 0.737297 2.91646e-06 Final line search alpha, max atom move = 1 2.91646e-06 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.264 | 10.264 | 10.264 | 0.0 | 87.69 Neigh | 0.52965 | 0.52965 | 0.52965 | 0.0 | 4.53 Comm | 0.30708 | 0.30708 | 0.30708 | 0.0 | 2.62 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.00 Modify | 0.0012796 | 0.0012796 | 0.0012796 | 0.0 | 0.01 Other | | 0.6027 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7424 ave 7424 max 7424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 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 : 73895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73895 -403.53378 -403.53378 113.37467 -218.1881 -27.791125 586.10323 -403.53378 0 73900 -403.53437 -403.53437 38.691714 32.403202 28.665715 55.006226 -403.53437 0 74000 -403.53463 -403.53463 7.8588007 1.7604853 10.068742 11.747175 -403.53463 0 74100 -403.53464 -403.53464 -0.90056359 -1.1114282 -4.7600693 3.1698068 -403.53464 0 74200 -403.53464 -403.53464 4.3422969 5.384881 2.3530449 5.2889649 -403.53464 0 74300 -403.53464 -403.53464 -0.56279801 -1.1351224 -0.29848048 -0.25479108 -403.53464 0 74400 -403.53464 -403.53464 0.31155735 0.53566028 0.68217603 -0.28316424 -403.53464 0 74500 -403.53464 -403.53464 0.00028816893 0.0021738986 -0.005120631 0.0038112392 -403.53464 0 74600 -403.53464 -403.53464 -4.9620957e-07 8.622685e-06 -8.3308089e-06 -1.7805048e-06 -403.53464 0 74700 -403.53464 -403.53464 1.0467101e-08 -3.8616718e-08 5.1599624e-08 1.8418398e-08 -403.53464 0 74797 -403.53464 -403.53464 -3.1880006e-11 4.9131843e-09 2.0309145e-09 -7.0397388e-09 -403.53464 0 Loop time of 19.0046 on 1 procs for 902 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.5337772 -403.534638963 -403.534638963 Force two-norm initial, final = 0.558175 1.38084e-11 Force max component initial, final = 0.501697 6.02568e-12 Final line search alpha, max atom move = 1 6.02568e-12 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.516 | 16.516 | 16.516 | 0.0 | 86.90 Neigh | 0.78912 | 0.78912 | 0.78912 | 0.0 | 4.15 Comm | 0.41567 | 0.41567 | 0.41567 | 0.0 | 2.19 Output | 0.00043774 | 0.00043774 | 0.00043774 | 0.0 | 0.00 Modify | 0.018364 | 0.018364 | 0.018364 | 0.0 | 0.10 Other | | 1.265 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 Neighbor list builds = 94 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 74797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74797 -403.50448 -403.50448 42.898653 -118.49636 -33.711825 280.90414 -403.50448 0 74800 -403.50458 -403.50458 -58.546571 155.71953 -386.52219 55.162948 -403.50458 0 74900 -403.50471 -403.50471 0.70193064 3.1522384 2.0673084 -3.1137549 -403.50471 0 75000 -403.50471 -403.50471 -2.5464526 -2.2479755 -2.9310951 -2.4602873 -403.50471 0 75100 -403.50471 -403.50471 1.0591526 0.61952856 0.69631357 1.8616158 -403.50471 0 75200 -403.50471 -403.50471 0.33749145 -1.3299981 0.78766146 1.554811 -403.50471 0 75300 -403.50471 -403.50471 0.029380499 0.022457442 0.015472232 0.050211823 -403.50471 0 75400 -403.50471 -403.50471 -0.040968026 0.1348142 -0.088879246 -0.16883904 -403.50471 0 75500 -403.50471 -403.50471 -0.00059874492 -0.00024159553 0.00039694405 -0.0019515833 -403.50471 0 75600 -403.50471 -403.50471 -2.0748795e-05 -2.8137073e-05 -2.965538e-05 -4.4539313e-06 -403.50471 0 75700 -403.50471 -403.50471 1.7476782e-08 1.6338412e-08 1.2951657e-08 2.3140278e-08 -403.50471 0 75800 -403.50471 -403.50471 -7.9515072e-10 -1.8508311e-09 -5.7167098e-09 5.1820887e-09 -403.50471 0 75822 -403.50471 -403.50471 2.2482093e-09 -2.870813e-09 6.1820308e-09 3.4334103e-09 -403.50471 0 Loop time of 20.7741 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 = -403.504477342 -403.504711004 -403.504711004 Force two-norm initial, final = 0.275164 8.67022e-12 Force max component initial, final = 0.240478 5.29255e-12 Final line search alpha, max atom move = 1 5.29255e-12 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.346 | 18.346 | 18.346 | 0.0 | 88.31 Neigh | 0.27014 | 0.27014 | 0.27014 | 0.0 | 1.30 Comm | 0.48815 | 0.48815 | 0.48815 | 0.0 | 2.35 Output | 0.00054765 | 0.00054765 | 0.00054765 | 0.0 | 0.00 Modify | 0.0023382 | 0.0023382 | 0.0023382 | 0.0 | 0.01 Other | | 1.667 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 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 : 75822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75822 -403.50228 -403.50228 13.995736 8.1877606 -8.1950801 41.994527 -403.50228 0 75900 -403.50229 -403.50229 0.22249466 1.7371793 1.7255147 -2.79521 -403.50229 0 76000 -403.50229 -403.50229 1.4394761 2.5151137 1.0053226 0.79799201 -403.50229 0 76100 -403.50229 -403.50229 -0.12161581 -0.29746693 0.048600384 -0.11598089 -403.50229 0 76200 -403.50229 -403.50229 -0.0035046357 -0.0049863315 -0.0048698253 -0.00065775025 -403.50229 0 76227 -403.50229 -403.50229 -0.020909232 -0.03745497 -0.0078926727 -0.017380054 -403.50229 0 Loop time of 8.1571 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 = -403.502277062 -403.50229188 -403.50229188 Force two-norm initial, final = 0.0429904 4.96944e-05 Force max component initial, final = 0.0359527 3.20665e-05 Final line search alpha, max atom move = 1 3.20665e-05 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4309 | 7.4309 | 7.4309 | 0.0 | 91.10 Neigh | 0.028879 | 0.028879 | 0.028879 | 0.0 | 0.35 Comm | 0.20955 | 0.20955 | 0.20955 | 0.0 | 2.57 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.00 Modify | 0.00090575 | 0.00090575 | 0.00090575 | 0.0 | 0.01 Other | | 0.4866 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43256 ave 43256 max 43256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43256 Ave neighs/atom = 372.897 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 : 76227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76227 -403.52706 -403.52706 -59.6861 91.987296 -2.1553587 -268.89024 -403.52706 0 76300 -403.52723 -403.52723 16.443496 16.419163 14.270844 18.640482 -403.52723 0 76400 -403.52724 -403.52724 -0.026174577 1.9826667 3.2407361 -5.3019265 -403.52724 0 76500 -403.52724 -403.52724 -0.49160282 0.12595944 0.12083101 -1.7215989 -403.52724 0 76600 -403.52724 -403.52724 -0.15663118 0.0041037989 -0.28102866 -0.19296869 -403.52724 0 76700 -403.52724 -403.52724 -0.152092 -0.22886085 -0.069244819 -0.15817032 -403.52724 0 76800 -403.52724 -403.52724 -0.059578404 -0.029546073 -0.089425493 -0.059763645 -403.52724 0 76900 -403.52724 -403.52724 -0.090640246 -0.13742977 -0.090337608 -0.044153361 -403.52724 0 77000 -403.52724 -403.52724 -0.042611435 -0.044473792 -0.039395397 -0.043965115 -403.52724 0 77100 -403.52724 -403.52724 -0.022370406 -0.046303378 -0.022529288 0.0017214484 -403.52724 0 77200 -403.52724 -403.52724 -0.0038590505 -0.0075597893 -0.0065201058 0.0025027436 -403.52724 0 77300 -403.52724 -403.52724 -0.00013774103 -0.00043701838 -0.00034978414 0.00037357942 -403.52724 0 77400 -403.52724 -403.52724 -3.7450168e-09 -6.349317e-08 3.9021528e-08 1.3236591e-08 -403.52724 0 77471 -403.52724 -403.52724 2.5691053e-09 -2.4228458e-08 -9.120031e-09 4.1055805e-08 -403.52724 0 Loop time of 25.866 on 1 procs for 1244 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.527055789 -403.527239841 -403.527239841 Force two-norm initial, final = 0.253277 4.85555e-11 Force max component initial, final = 0.230207 3.51499e-11 Final line search alpha, max atom move = 1 3.51499e-11 Iterations, force evaluations = 1244 2488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.676 | 22.676 | 22.676 | 0.0 | 87.67 Neigh | 0.90937 | 0.90937 | 0.90937 | 0.0 | 3.52 Comm | 0.70261 | 0.70261 | 0.70261 | 0.0 | 2.72 Output | 0.00057578 | 0.00057578 | 0.00057578 | 0.0 | 0.00 Modify | 0.02328 | 0.02328 | 0.02328 | 0.0 | 0.09 Other | | 1.554 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43252 ave 43252 max 43252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43252 Ave neighs/atom = 372.862 Neighbor list builds = 108 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 : 77471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77471 -403.57875 -403.57875 -102.01753 202.62288 21.099031 -529.77449 -403.57875 0 77500 -403.57941 -403.57941 -19.360944 -38.561631 5.5045617 -25.025761 -403.57941 0 77600 -403.57947 -403.57947 -6.7611944 0.85508732 -6.9236893 -14.214981 -403.57947 0 77700 -403.57947 -403.57947 0.44755069 0.89810913 0.12522623 0.31931671 -403.57947 0 77800 -403.57947 -403.57947 0.20685061 -0.29221617 0.80560698 0.10716101 -403.57947 0 77900 -403.57947 -403.57947 -0.042651533 -0.081476561 0.062562542 -0.10904058 -403.57947 0 78000 -403.57947 -403.57947 -0.031065231 -0.022870633 -0.039039806 -0.031285254 -403.57947 0 78100 -403.57947 -403.57947 -0.021334223 -0.014923547 -0.018587001 -0.03049212 -403.57947 0 78200 -403.57947 -403.57947 0.00021600806 0.0033004136 0.0042426106 -0.0068949999 -403.57947 0 78300 -403.57947 -403.57947 7.2278087e-07 6.8632531e-06 -1.046524e-05 5.7703299e-06 -403.57947 0 78360 -403.57947 -403.57947 8.5861122e-08 1.6777764e-07 -9.6530313e-08 1.8633604e-07 -403.57947 0 Loop time of 18.5 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 = -403.578754189 -403.579467945 -403.579467945 Force two-norm initial, final = 0.505361 2.38688e-10 Force max component initial, final = 0.453533 1.59525e-10 Final line search alpha, max atom move = 1 1.59525e-10 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.192 | 16.192 | 16.192 | 0.0 | 87.53 Neigh | 0.50654 | 0.50654 | 0.50654 | 0.0 | 2.74 Comm | 0.52727 | 0.52727 | 0.52727 | 0.0 | 2.85 Output | 0.00041866 | 0.00041866 | 0.00041866 | 0.0 | 0.00 Modify | 0.038768 | 0.038768 | 0.038768 | 0.0 | 0.21 Other | | 1.235 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43272 ave 43272 max 43272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43272 Ave neighs/atom = 373.034 Neighbor list builds = 76 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 78360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78360 -403.65648 -403.65648 -156.26399 286.85867 40.7572 -796.40785 -403.65648 0 78400 -403.65797 -403.65797 79.04625 73.384305 118.14165 45.612796 -403.65797 0 78500 -403.65807 -403.65807 11.496148 15.42714 -1.3429569 20.40426 -403.65807 0 78600 -403.65808 -403.65808 -3.3732595 -6.6522334 -8.0639035 4.5963583 -403.65808 0 78700 -403.65808 -403.65808 0.16459673 0.40321462 -3.663628 3.7542036 -403.65808 0 78800 -403.65808 -403.65808 0.48545736 0.15698982 -0.030379411 1.3297617 -403.65808 0 78900 -403.65808 -403.65808 -0.019243222 -0.010972438 -0.030030515 -0.016726714 -403.65808 0 79000 -403.65808 -403.65808 0.14591024 0.14011867 0.013005817 0.28460624 -403.65808 0 79100 -403.65808 -403.65808 9.0443616e-05 0.00046447672 7.1800477e-05 -0.00026494635 -403.65808 0 79200 -403.65808 -403.65808 3.9194161e-06 3.3372787e-06 4.4051997e-06 4.0157699e-06 -403.65808 0 79300 -403.65808 -403.65808 1.0277264e-08 1.4339615e-08 3.0040144e-09 1.3488162e-08 -403.65808 0 79399 -403.65808 -403.65808 7.7103982e-09 7.4302346e-09 5.8006344e-09 9.9003256e-09 -403.65808 0 Loop time of 21.8008 on 1 procs for 1039 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.6564825 -403.658081559 -403.658081559 Force two-norm initial, final = 0.754421 1.22454e-11 Force max component initial, final = 0.681718 8.47509e-12 Final line search alpha, max atom move = 1 8.47509e-12 Iterations, force evaluations = 1039 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.82 | 18.82 | 18.82 | 0.0 | 86.33 Neigh | 1.0903 | 1.0903 | 1.0903 | 0.0 | 5.00 Comm | 0.46602 | 0.46602 | 0.46602 | 0.0 | 2.14 Output | 0.00049138 | 0.00049138 | 0.00049138 | 0.0 | 0.00 Modify | 0.0023873 | 0.0023873 | 0.0023873 | 0.0 | 0.01 Other | | 1.422 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7432 ave 7432 max 7432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43284 ave 43284 max 43284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43284 Ave neighs/atom = 373.138 Neighbor list builds = 112 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79399 -403.75907 -403.75907 -203.45073 367.19973 60.310617 -1037.8625 -403.75907 0 79400 -403.75933 -403.75933 81.872872 156.45563 82.755456 6.4075336 -403.75933 0 79500 -403.76177 -403.76177 13.566182 6.1633638 -5.7115275 40.246711 -403.76177 0 79600 -403.76182 -403.76182 0.42378713 11.701681 -4.6938849 -5.7364347 -403.76182 0 79700 -403.76183 -403.76183 -2.5138766 -4.5392225 0.50151092 -3.5039183 -403.76183 0 79800 -403.76183 -403.76183 -3.8545955 -3.7972931 -4.8875779 -2.8789154 -403.76183 0 79900 -403.76183 -403.76183 0.16988841 0.048292597 -0.46123767 0.9226103 -403.76183 0 80000 -403.76183 -403.76183 0.21142267 0.12832509 0.24458436 0.26135857 -403.76183 0 80100 -403.76183 -403.76183 0.14111198 0.28653562 -0.045871287 0.18267162 -403.76183 0 80138 -403.76183 -403.76183 0.010475622 -0.0037902987 0.02791876 0.0072984048 -403.76183 0 Loop time of 16.3702 on 1 procs for 739 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.759065283 -403.761828297 -403.761828297 Force two-norm initial, final = 0.981783 2.73148e-05 Force max component initial, final = 0.888258 2.38907e-05 Final line search alpha, max atom move = 1 2.38907e-05 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.367 | 13.367 | 13.367 | 0.0 | 81.65 Neigh | 1.4711 | 1.4711 | 1.4711 | 0.0 | 8.99 Comm | 0.47584 | 0.47584 | 0.47584 | 0.0 | 2.91 Output | 0.00042915 | 0.00042915 | 0.00042915 | 0.0 | 0.00 Modify | 0.0016751 | 0.0016751 | 0.0016751 | 0.0 | 0.01 Other | | 1.055 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7440 ave 7440 max 7440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43264 ave 43264 max 43264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43264 Ave neighs/atom = 372.966 Neighbor list builds = 169 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 : 80138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80138 -403.88503 -403.88503 -255.88366 419.73617 83.987961 -1271.3751 -403.88503 0 80200 -403.889 -403.889 52.770458 81.852575 23.495384 52.963414 -403.889 0 80300 -403.88919 -403.88919 -1.7959658 -6.0303982 -2.9271907 3.5696913 -403.88919 0 80400 -403.8892 -403.8892 -0.65338008 0.79214947 -0.02131961 -2.7309701 -403.8892 0 80500 -403.8892 -403.8892 -0.94077014 1.5602125 -5.2055679 0.823045 -403.8892 0 80600 -403.8892 -403.8892 0.33173174 -0.0048094547 1.311996 -0.31199132 -403.8892 0 80700 -403.8892 -403.8892 0.35109403 -0.20414319 -0.050690468 1.3081158 -403.8892 0 80800 -403.8892 -403.8892 0.32401341 0.011858298 -0.024328776 0.9845107 -403.8892 0 80900 -403.8892 -403.8892 0.044310963 -0.0004721805 0.032057233 0.10134784 -403.8892 0 81000 -403.8892 -403.8892 0.021600699 0.068850067 0.027704453 -0.031752423 -403.8892 0 81100 -403.8892 -403.8892 0.0023007669 0.0019849973 -0.00095865299 0.0058759565 -403.8892 0 81200 -403.8892 -403.8892 -1.8893221e-05 -4.5665793e-05 8.2489869e-06 -1.9262856e-05 -403.8892 0 81300 -403.8892 -403.8892 -5.3238605e-08 2.2747728e-06 -9.5616394e-07 -1.4783247e-06 -403.8892 0 81400 -403.8892 -403.8892 1.7241366e-08 1.1608679e-08 2.5893024e-08 1.4222396e-08 -403.8892 0 81402 -403.8892 -403.8892 1.9359447e-09 1.9387724e-09 -4.621779e-09 8.4908406e-09 -403.8892 0 Loop time of 26.1131 on 1 procs for 1264 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.885032201 -403.889199534 -403.889199534 Force two-norm initial, final = 1.19438 1.05278e-11 Force max component initial, final = 1.08788 7.26616e-12 Final line search alpha, max atom move = 1 7.26616e-12 Iterations, force evaluations = 1264 2528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.923 | 22.923 | 22.923 | 0.0 | 87.78 Neigh | 0.76415 | 0.76415 | 0.76415 | 0.0 | 2.93 Comm | 0.6897 | 0.6897 | 0.6897 | 0.0 | 2.64 Output | 0.00066686 | 0.00066686 | 0.00066686 | 0.0 | 0.00 Modify | 0.0028441 | 0.0028441 | 0.0028441 | 0.0 | 0.01 Other | | 1.733 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43252 ave 43252 max 43252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43252 Ave neighs/atom = 372.862 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 : 81402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81402 -404.03219 -404.03219 -296.68931 458.40024 114.98529 -1463.4534 -404.03219 0 81500 -404.03766 -404.03766 -11.803788 40.551761 -10.3908 -65.572324 -404.03766 0 81600 -404.0378 -404.0378 3.2690482 2.3885016 9.1640146 -1.7453716 -404.0378 0 81700 -404.03782 -404.03782 4.5833 7.6689864 2.8819008 3.1990129 -404.03782 0 81800 -404.03782 -404.03782 2.3806913 1.7564912 -3.5305292 8.9161119 -404.03782 0 81900 -404.03782 -404.03782 1.7953098 1.8138675 3.4992021 0.072859796 -404.03782 0 82000 -404.03782 -404.03782 0.85946131 -0.266832 1.0605171 1.7846989 -404.03782 0 82100 -404.03782 -404.03782 0.12015826 0.20738462 0.12827963 0.024810519 -404.03782 0 82200 -404.03782 -404.03782 -0.074472693 -0.070682845 -0.059684878 -0.093050355 -404.03782 0 82244 -404.03782 -404.03782 -0.042726634 -0.023830758 -0.024284685 -0.080064458 -404.03782 0 Loop time of 18.6358 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 = -404.032189049 -404.037820731 -404.037820731 Force two-norm initial, final = 1.36969 8.17904e-05 Force max component initial, final = 1.25191 6.85005e-05 Final line search alpha, max atom move = 1 6.85005e-05 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.196 | 15.196 | 15.196 | 0.0 | 81.54 Neigh | 1.7346 | 1.7346 | 1.7346 | 0.0 | 9.31 Comm | 0.52859 | 0.52859 | 0.52859 | 0.0 | 2.84 Output | 0.0003953 | 0.0003953 | 0.0003953 | 0.0 | 0.00 Modify | 0.018256 | 0.018256 | 0.018256 | 0.0 | 0.10 Other | | 1.158 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7403 ave 7403 max 7403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43224 ave 43224 max 43224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43224 Ave neighs/atom = 372.621 Neighbor list builds = 203 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 : 82244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82244 -404.19744 -404.19744 -327.94259 462.9277 146.07315 -1592.8286 -404.19744 0 82300 -404.20395 -404.20395 38.84892 63.416762 -127.92389 181.05389 -404.20395 0 82400 -404.2043 -404.2043 -36.792636 -36.252878 -65.355017 -8.770013 -404.2043 0 82500 -404.20437 -404.20437 -0.27676484 5.8987977 1.9262654 -8.6553577 -404.20437 0 82600 -404.20438 -404.20438 4.6995477 6.6106486 -0.82760698 8.3156015 -404.20438 0 82700 -404.20438 -404.20438 0.39744283 0.012427568 0.67745101 0.50244993 -404.20438 0 82800 -404.20438 -404.20438 0.060131041 -0.69407349 1.1036237 -0.22915706 -404.20438 0 82900 -404.20438 -404.20438 -0.25088815 -0.58761971 0.1277406 -0.29278536 -404.20438 0 83000 -404.20438 -404.20438 0.062721345 0.00044090167 -0.068974135 0.25669727 -404.20438 0 83100 -404.20438 -404.20438 -0.1034226 -0.14879482 -0.1306816 -0.030791382 -404.20438 0 83200 -404.20438 -404.20438 -0.23162867 -0.28305922 -0.27832706 -0.13349973 -404.20438 0 83300 -404.20438 -404.20438 -0.01208778 0.0091479987 0.011018228 -0.056429567 -404.20438 0 83400 -404.20438 -404.20438 -0.11600955 -0.10709321 -0.13100048 -0.10993498 -404.20438 0 83500 -404.20438 -404.20438 -0.02535818 0.013745245 0.01592652 -0.1057463 -404.20438 0 83600 -404.20438 -404.20438 0.0057496531 0.00057782135 0.006262928 0.01040821 -404.20438 0 83700 -404.20438 -404.20438 -2.2110402e-06 -3.0828406e-06 -1.3139553e-06 -2.2363246e-06 -404.20438 0 83800 -404.20438 -404.20438 4.9719643e-10 7.1739157e-10 1.0779476e-10 6.6640296e-10 -404.20438 0 83900 -404.20438 -404.20438 -2.4656706e-09 -4.9270526e-09 4.1288423e-09 -6.5988016e-09 -404.20438 0 83904 -404.20438 -404.20438 -1.1367714e-08 -1.205556e-08 -6.4912594e-09 -1.5556322e-08 -404.20438 0 Loop time of 35.7777 on 1 procs for 1660 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.197441083 -404.20438375 -404.20438375 Force two-norm initial, final = 1.4854 1.78589e-11 Force max component initial, final = 1.36218 1.33059e-11 Final line search alpha, max atom move = 1 1.33059e-11 Iterations, force evaluations = 1660 3320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.114 | 30.114 | 30.114 | 0.0 | 84.17 Neigh | 2.4671 | 2.4671 | 2.4671 | 0.0 | 6.90 Comm | 0.96017 | 0.96017 | 0.96017 | 0.0 | 2.68 Output | 0.00083017 | 0.00083017 | 0.00083017 | 0.0 | 0.00 Modify | 0.0037713 | 0.0037713 | 0.0037713 | 0.0 | 0.01 Other | | 2.231 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7403 ave 7403 max 7403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43248 ave 43248 max 43248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43248 Ave neighs/atom = 372.828 Neighbor list builds = 292 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 : 83904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83904 -404.37583 -404.37583 -339.33846 464.69185 191.00455 -1673.7118 -404.37583 0 84000 -404.38353 -404.38353 67.338149 21.155666 48.971727 131.88705 -404.38353 0 84100 -404.38374 -404.38374 -8.0542525 -8.7030093 -5.0360024 -10.423746 -404.38374 0 84200 -404.38378 -404.38378 0.24513357 -1.2612638 2.3048126 -0.30814815 -404.38378 0 84300 -404.38378 -404.38378 -0.43441568 -0.44974491 -1.2424627 0.38896054 -404.38378 0 84400 -404.38378 -404.38378 0.81160306 -0.30947265 0.39862738 2.3456545 -404.38378 0 84500 -404.38378 -404.38378 -0.1872079 -0.63599124 -0.66129127 0.73565882 -404.38378 0 84600 -404.38378 -404.38378 0.39294952 0.56237511 0.58845387 0.028019574 -404.38378 0 84700 -404.38378 -404.38378 0.39149848 0.56044254 0.58013762 0.033915281 -404.38378 0 84800 -404.38378 -404.38378 0.19854723 0.33561312 0.35055641 -0.090527835 -404.38378 0 84900 -404.38378 -404.38378 0.26469146 0.34717904 0.35599711 0.09089823 -404.38378 0 85000 -404.38378 -404.38378 -0.26832665 -0.34855834 -0.36652093 -0.089900693 -404.38378 0 85100 -404.38378 -404.38378 0.087081747 -0.30066952 0.15064542 0.41126934 -404.38378 0 85200 -404.38378 -404.38378 -0.18946261 -0.38539464 -0.41412337 0.23113018 -404.38378 0 85300 -404.38378 -404.38378 -0.15274645 0.2847434 -0.06059763 -0.68238511 -404.38378 0 85400 -404.38378 -404.38378 0.045446801 -0.030383417 -0.036066782 0.2027906 -404.38378 0 85500 -404.38378 -404.38378 0.027784068 -0.015349658 -0.02132747 0.12002933 -404.38378 0 85600 -404.38378 -404.38378 -0.0024851068 0.0013511319 -0.011146565 0.0023401131 -404.38378 0 85601 -404.38378 -404.38378 7.5825053e-06 -2.8243665e-05 6.9417677e-05 -1.8426496e-05 -404.38378 0 Loop time of 36.4409 on 1 procs for 1697 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.375833679 -404.38378091 -404.38378091 Force two-norm initial, final = 1.56039 1.28287e-06 Force max component initial, final = 1.43088 3.23721e-07 Final line search alpha, max atom move = 1 3.23721e-07 Iterations, force evaluations = 1697 3393 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.691 | 30.691 | 30.691 | 0.0 | 84.22 Neigh | 2.2563 | 2.2563 | 2.2563 | 0.0 | 6.19 Comm | 1.1685 | 1.1685 | 1.1685 | 0.0 | 3.21 Output | 0.000844 | 0.000844 | 0.000844 | 0.0 | 0.00 Modify | 0.0039027 | 0.0039027 | 0.0039027 | 0.0 | 0.01 Other | | 2.321 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7403 ave 7403 max 7403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43264 ave 43264 max 43264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43264 Ave neighs/atom = 372.966 Neighbor list builds = 276 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 : 85601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85601 -404.5608 -404.5608 -337.42476 437.06306 245.33372 -1694.6711 -404.5608 0 85700 -404.56905 -404.56905 -11.435798 15.525609 -62.993346 13.160343 -404.56905 0 85800 -404.56925 -404.56925 5.5831915 12.166194 0.72122279 3.8621578 -404.56925 0 85900 -404.56925 -404.56925 1.0989438 1.9592303 0.88176234 0.45583862 -404.56925 0 86000 -404.56925 -404.56925 -0.4277528 -0.24546543 -0.89197412 -0.14581884 -404.56925 0 86100 -404.56925 -404.56925 0.24047353 -0.2846136 1.1811798 -0.17514564 -404.56925 0 86200 -404.56925 -404.56925 -0.0023657242 0.0062089875 -0.01220362 -0.0011025404 -404.56925 0 86257 -404.56925 -404.56925 -0.024524635 -0.023725207 -0.027500789 -0.02234791 -404.56925 0 Loop time of 14.4469 on 1 procs for 656 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.560800589 -404.569253293 -404.569253293 Force two-norm initial, final = 1.57942 4.66633e-05 Force max component initial, final = 1.44829 2.34951e-05 Final line search alpha, max atom move = 1 2.34951e-05 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.695 | 11.695 | 11.695 | 0.0 | 80.95 Neigh | 1.2494 | 1.2494 | 1.2494 | 0.0 | 8.65 Comm | 0.49814 | 0.49814 | 0.49814 | 0.0 | 3.45 Output | 0.020715 | 0.020715 | 0.020715 | 0.0 | 0.14 Modify | 0.0015221 | 0.0015221 | 0.0015221 | 0.0 | 0.01 Other | | 0.9818 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7385 ave 7385 max 7385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43328 ave 43328 max 43328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43328 Ave neighs/atom = 373.517 Neighbor list builds = 144 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 : 86257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86257 -404.74481 -404.74481 -343.92463 342.90411 303.12055 -1677.7986 -404.74481 0 86300 -404.75263 -404.75263 -33.601171 93.244084 -104.56789 -89.479709 -404.75263 0 86400 -404.75315 -404.75315 -20.938468 -17.807421 -1.3160086 -43.691975 -404.75315 0 86500 -404.75316 -404.75316 0.58672911 2.4802192 -2.0521263 1.3320945 -404.75316 0 86600 -404.75316 -404.75316 -0.62125353 -3.6198858 -0.44398115 2.2001063 -404.75316 0 86700 -404.75316 -404.75316 0.35197117 -0.12282733 0.44907434 0.7296665 -404.75316 0 86800 -404.75316 -404.75316 0.34249594 0.36057259 0.16461829 0.50229695 -404.75316 0 86900 -404.75316 -404.75316 0.07291705 -0.040992754 0.10899865 0.15074525 -404.75316 0 87000 -404.75316 -404.75316 -0.018987575 -0.02471645 -0.014250895 -0.017995381 -404.75316 0 87100 -404.75316 -404.75316 0.00081911343 -0.0032448384 0.0014885825 0.0042135962 -404.75316 0 87118 -404.75316 -404.75316 -0.0016510947 0.0030237328 -0.0094571975 0.0014801807 -404.75316 0 Loop time of 18.1188 on 1 procs for 861 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.744809697 -404.753159058 -404.753159058 Force two-norm initial, final = 1.55409 1.1369e-05 Force max component initial, final = 1.4334 8.07687e-06 Final line search alpha, max atom move = 1 8.07687e-06 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.557 | 15.557 | 15.557 | 0.0 | 85.86 Neigh | 0.91425 | 0.91425 | 0.91425 | 0.0 | 5.05 Comm | 0.4243 | 0.4243 | 0.4243 | 0.0 | 2.34 Output | 0.00046873 | 0.00046873 | 0.00046873 | 0.0 | 0.00 Modify | 0.022371 | 0.022371 | 0.022371 | 0.0 | 0.12 Other | | 1.201 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7395 ave 7395 max 7395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43384 ave 43384 max 43384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43384 Ave neighs/atom = 374 Neighbor list builds = 103 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 : 87118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87118 -404.91882 -404.91882 -312.97453 226.57 375.20018 -1540.6938 -404.91882 0 87200 -404.926 -404.926 70.726569 110.7273 -14.542035 115.99444 -404.926 0 87300 -404.92617 -404.92617 -17.240406 -29.159702 -41.207313 18.645796 -404.92617 0 87400 -404.92619 -404.92619 -5.2055325 -10.674182 -6.2858804 1.3434644 -404.92619 0 87500 -404.92619 -404.92619 -2.0255007 0.92399899 -1.8828391 -5.117662 -404.92619 0 87600 -404.92619 -404.92619 -1.3438425 -2.1170279 -3.4966329 1.5821332 -404.92619 0 87700 -404.92619 -404.92619 -0.25416741 -0.59846874 0.28386143 -0.44789494 -404.92619 0 87800 -404.92619 -404.92619 -0.023131992 -0.0056210275 0.064691855 -0.1284668 -404.92619 0 87900 -404.92619 -404.92619 0.013978621 -0.00022589555 0.018127122 0.024034636 -404.92619 0 88000 -404.92619 -404.92619 -0.0019221815 -0.0016480477 -0.0050441418 0.00092564487 -404.92619 0 88100 -404.92619 -404.92619 9.0878415e-05 0.00010941748 0.00063303309 -0.00046981534 -404.92619 0 88200 -404.92619 -404.92619 5.2055036e-08 2.3732495e-06 2.7134993e-06 -4.9305837e-06 -404.92619 0 88300 -404.92619 -404.92619 1.6407621e-08 -2.1229909e-08 4.2529299e-08 2.7923474e-08 -404.92619 0 88337 -404.92619 -404.92619 -1.2689771e-09 1.3401294e-08 -4.1552112e-09 -1.3053014e-08 -404.92619 0 Loop time of 26.358 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 = -404.918823772 -404.926190028 -404.926190028 Force two-norm initial, final = 1.433 2.16921e-11 Force max component initial, final = 1.31586 1.14405e-11 Final line search alpha, max atom move = 1 1.14405e-11 Iterations, force evaluations = 1219 2438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.155 | 22.155 | 22.155 | 0.0 | 84.05 Neigh | 1.8437 | 1.8437 | 1.8437 | 0.0 | 6.99 Comm | 0.77194 | 0.77194 | 0.77194 | 0.0 | 2.93 Output | 0.00057125 | 0.00057125 | 0.00057125 | 0.0 | 0.00 Modify | 0.023077 | 0.023077 | 0.023077 | 0.0 | 0.09 Other | | 1.564 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7396 ave 7396 max 7396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43388 ave 43388 max 43388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43388 Ave neighs/atom = 374.034 Neighbor list builds = 221 Dangerous builds = 132 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88337 -405.07303 -405.07303 -287.63539 28.332135 446.22517 -1337.4635 -405.07303 0 88400 -405.07852 -405.07852 -3.9816707 -12.656766 24.476484 -23.76473 -405.07852 0 88500 -405.07876 -405.07876 3.1634211 5.067789 10.252664 -5.8301893 -405.07876 0 88600 -405.07876 -405.07876 -1.0903493 5.2112141 -2.899239 -5.5830229 -405.07876 0 88700 -405.07876 -405.07876 -0.13541382 0.3497381 -0.5749957 -0.18098385 -405.07876 0 88800 -405.07876 -405.07876 0.14256135 -0.6218658 -0.068776647 1.1183265 -405.07876 0 88900 -405.07876 -405.07876 -0.14069851 -0.12125828 -0.34020527 0.039368019 -405.07876 0 88988 -405.07876 -405.07876 -0.016202874 -0.0035129877 -0.00079543454 -0.044300199 -405.07876 0 Loop time of 13.8447 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 = -405.073034134 -405.078763162 -405.078763162 Force two-norm initial, final = 1.26135 3.87743e-05 Force max component initial, final = 1.14197 3.78339e-05 Final line search alpha, max atom move = 1 3.78339e-05 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.795 | 11.795 | 11.795 | 0.0 | 85.20 Neigh | 0.80486 | 0.80486 | 0.80486 | 0.0 | 5.81 Comm | 0.38999 | 0.38999 | 0.38999 | 0.0 | 2.82 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.00 Modify | 0.0014455 | 0.0014455 | 0.0014455 | 0.0 | 0.01 Other | | 0.8528 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7397 ave 7397 max 7397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43392 ave 43392 max 43392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43392 Ave neighs/atom = 374.069 Neighbor list builds = 92 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88988 -405.19792 -405.19792 -218.13289 -129.49477 523.45468 -1048.3586 -405.19792 0 89000 -405.20068 -405.20068 -90.919092 -58.281251 -223.85087 9.3748444 -405.20068 0 89100 -405.20162 -405.20162 36.382384 30.844426 39.221619 39.081106 -405.20162 0 89200 -405.20168 -405.20168 7.189873 7.4773703 4.0076189 10.08463 -405.20168 0 89300 -405.20168 -405.20168 1.1258157 -0.065585071 -1.9668552 5.4098875 -405.20168 0 89400 -405.20169 -405.20169 0.69891111 2.5743642 -0.92370111 0.44607021 -405.20169 0 89500 -405.20169 -405.20169 -0.13503423 -0.038301317 -0.0464736 -0.32032778 -405.20169 0 89600 -405.20169 -405.20169 -0.096047791 0.031797496 -0.09604294 -0.22389793 -405.20169 0 89700 -405.20169 -405.20169 0.0040343145 0.0055269278 0.0025087323 0.0040672835 -405.20169 0 89768 -405.20169 -405.20169 0.0088750899 0.017719473 0.0024602273 0.0064455694 -405.20169 0 Loop time of 17.3302 on 1 procs for 780 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.197921661 -405.201685993 -405.201685993 Force two-norm initial, final = 1.05081 2.61212e-05 Force max component initial, final = 0.894907 1.51235e-05 Final line search alpha, max atom move = 1 1.51235e-05 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.341 | 14.341 | 14.341 | 0.0 | 82.75 Neigh | 1.4863 | 1.4863 | 1.4863 | 0.0 | 8.58 Comm | 0.46027 | 0.46027 | 0.46027 | 0.0 | 2.66 Output | 0.00038671 | 0.00038671 | 0.00038671 | 0.0 | 0.00 Modify | 0.0017111 | 0.0017111 | 0.0017111 | 0.0 | 0.01 Other | | 1.041 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7388 ave 7388 max 7388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43376 ave 43376 max 43376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43376 Ave neighs/atom = 373.931 Neighbor list builds = 198 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89768 -405.28652 -405.28652 -152.20293 -315.27843 590.55538 -731.88575 -405.28652 0 89800 -405.28834 -405.28834 41.163925 29.522119 61.797497 32.172158 -405.28834 0 89900 -405.28849 -405.28849 -2.3123134 -11.173044 3.9532786 0.28282495 -405.28849 0 90000 -405.28849 -405.28849 -0.41543543 4.4266293 -2.267316 -3.4056196 -405.28849 0 90100 -405.28849 -405.28849 1.747214 2.6000689 2.67927 -0.037696828 -405.28849 0 90200 -405.28849 -405.28849 0.99081313 1.1323612 -0.14896297 1.9890411 -405.28849 0 90300 -405.28849 -405.28849 -0.057285465 -0.15353242 0.040890589 -0.059214566 -405.28849 0 90400 -405.28849 -405.28849 -0.027375926 -0.070440038 -0.078253148 0.066565408 -405.28849 0 90500 -405.28849 -405.28849 0.0016900243 0.0037783162 0.0032633752 -0.0019716184 -405.28849 0 90600 -405.28849 -405.28849 4.5207353e-05 -3.8795468e-05 -5.465693e-05 0.00022907446 -405.28849 0 90700 -405.28849 -405.28849 -6.1750807e-06 -4.2185856e-06 -7.7303335e-06 -6.5763232e-06 -405.28849 0 90800 -405.28849 -405.28849 -2.5702017e-08 -3.3770388e-08 -3.0805491e-08 -1.2530173e-08 -405.28849 0 90850 -405.28849 -405.28849 -4.1524809e-09 -6.4598786e-09 -2.7195231e-09 -3.2780409e-09 -405.28849 0 Loop time of 22.4398 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 = -405.286519418 -405.288490427 -405.288490427 Force two-norm initial, final = 0.873671 1.08802e-11 Force max component initial, final = 0.624645 5.51345e-12 Final line search alpha, max atom move = 1 5.51345e-12 Iterations, force evaluations = 1082 2164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.677 | 19.677 | 19.677 | 0.0 | 87.69 Neigh | 0.8544 | 0.8544 | 0.8544 | 0.0 | 3.81 Comm | 0.49474 | 0.49474 | 0.49474 | 0.0 | 2.20 Output | 0.00061488 | 0.00061488 | 0.00061488 | 0.0 | 0.00 Modify | 0.022904 | 0.022904 | 0.022904 | 0.0 | 0.10 Other | | 1.39 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7388 ave 7388 max 7388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43360 ave 43360 max 43360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43360 Ave neighs/atom = 373.793 Neighbor list builds = 92 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90850 -405.33616 -405.33616 -97.426749 -491.56931 622.80028 -423.51122 -405.33616 0 90900 -405.3369 -405.3369 37.436537 24.568504 36.794665 50.946442 -405.3369 0 91000 -405.33694 -405.33694 4.9663834 13.425248 -0.89677637 2.3706788 -405.33694 0 91100 -405.33694 -405.33694 2.316319 3.79499 4.3870175 -1.2330506 -405.33694 0 91200 -405.33694 -405.33694 -1.5440885 -0.54814826 -0.1317523 -3.9523648 -405.33694 0 91300 -405.33694 -405.33694 1.1072066 1.7184708 1.7202369 -0.11708791 -405.33694 0 91400 -405.33694 -405.33694 0.28154167 0.12573108 0.77799713 -0.059103197 -405.33694 0 91500 -405.33694 -405.33694 0.0079645422 0.010151441 0.0067220627 0.0070201229 -405.33694 0 91600 -405.33694 -405.33694 2.0714172e-06 0.00012436299 -0.0001366625 1.8513766e-05 -405.33694 0 91700 -405.33694 -405.33694 -1.2375856e-07 -7.042928e-08 -1.1829503e-07 -1.8255137e-07 -405.33694 0 91788 -405.33694 -405.33694 -7.0798943e-09 1.5892706e-09 -1.4657484e-08 -8.1714691e-09 -405.33694 0 Loop time of 19.3381 on 1 procs for 938 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.33616122 -405.336943026 -405.336943026 Force two-norm initial, final = 0.777413 1.68372e-11 Force max component initial, final = 0.531477 1.25025e-11 Final line search alpha, max atom move = 1 1.25025e-11 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.895 | 16.895 | 16.895 | 0.0 | 87.37 Neigh | 0.663 | 0.663 | 0.663 | 0.0 | 3.43 Comm | 0.44915 | 0.44915 | 0.44915 | 0.0 | 2.32 Output | 0.00044298 | 0.00044298 | 0.00044298 | 0.0 | 0.00 Modify | 0.0021367 | 0.0021367 | 0.0021367 | 0.0 | 0.01 Other | | 1.328 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7388 ave 7388 max 7388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43327 ave 43327 max 43327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43327 Ave neighs/atom = 373.509 Neighbor list builds = 81 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91788 -405.34937 -405.34937 -22.824558 -597.19397 637.1007 -108.38039 -405.34937 0 91800 -405.34959 -405.34959 1.2735996 -30.93249 8.469587 26.283702 -405.34959 0 91900 -405.34961 -405.34961 0.03898136 -3.698731 5.6296518 -1.8139767 -405.34961 0 92000 -405.34961 -405.34961 0.030480959 -0.1378706 -1.8823492 2.1116627 -405.34961 0 92100 -405.34961 -405.34961 0.74124687 0.5553065 0.60564422 1.0627899 -405.34961 0 92200 -405.34961 -405.34961 0.16572114 0.29131865 -0.007493592 0.21333837 -405.34961 0 92300 -405.34961 -405.34961 -0.026812628 -0.0049942673 0.15980479 -0.2352484 -405.34961 0 92400 -405.34961 -405.34961 -0.027450604 -0.049542452 -0.10131288 0.068503522 -405.34961 0 92500 -405.34961 -405.34961 0.012682299 -0.15370938 -0.12990935 0.32166562 -405.34961 0 92600 -405.34961 -405.34961 -0.020599889 -0.0059317488 -0.01261935 -0.043248568 -405.34961 0 92700 -405.34961 -405.34961 -0.03127978 -0.024086599 -0.012285141 -0.0574676 -405.34961 0 92798 -405.34961 -405.34961 -0.010859995 -0.037955488 -0.021238436 0.026613937 -405.34961 0 Loop time of 20.3035 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 = -405.34936748 -405.349607381 -405.349607381 Force two-norm initial, final = 0.751968 5.55463e-05 Force max component initial, final = 0.543704 3.24012e-05 Final line search alpha, max atom move = 1 3.24012e-05 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.328 | 18.328 | 18.328 | 0.0 | 90.27 Neigh | 0.23854 | 0.23854 | 0.23854 | 0.0 | 1.17 Comm | 0.4811 | 0.4811 | 0.4811 | 0.0 | 2.37 Output | 0.00048256 | 0.00048256 | 0.00048256 | 0.0 | 0.00 Modify | 0.0022659 | 0.0022659 | 0.0022659 | 0.0 | 0.01 Other | | 1.253 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7397 ave 7397 max 7397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43267 ave 43267 max 43267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43267 Ave neighs/atom = 372.991 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 92798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92798 -405.33391 -405.33391 28.816094 -3.5236825 -47.137034 137.109 -405.33391 0 92800 -405.33392 -405.33392 30.965714 40.236881 54.58369 -1.9234283 -405.33392 0 92900 -405.33398 -405.33398 0.56437857 -0.57296726 3.9629752 -1.6968723 -405.33398 0 93000 -405.33398 -405.33398 1.2523121 2.0688646 1.0599894 0.62808211 -405.33398 0 93100 -405.33398 -405.33398 0.026992282 -0.084414143 -0.0851779 0.25056889 -405.33398 0 93200 -405.33398 -405.33398 -0.25201578 -0.30808149 -0.51129793 0.063332077 -405.33398 0 93245 -405.33398 -405.33398 -0.021715574 0.033026523 -0.054678589 -0.043494656 -405.33398 0 Loop time of 9.16488 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 = -405.333911245 -405.333981323 -405.333981323 Force two-norm initial, final = 0.129998 8.90372e-05 Force max component initial, final = 0.117006 4.66645e-05 Final line search alpha, max atom move = 1 4.66645e-05 Iterations, force evaluations = 447 894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0891 | 8.0891 | 8.0891 | 0.0 | 88.26 Neigh | 0.28539 | 0.28539 | 0.28539 | 0.0 | 3.11 Comm | 0.16263 | 0.16263 | 0.16263 | 0.0 | 1.77 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.00 Modify | 0.00099802 | 0.00099802 | 0.00099802 | 0.0 | 0.01 Other | | 0.6265 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7397 ave 7397 max 7397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43335 ave 43335 max 43335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43335 Ave neighs/atom = 373.578 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 : 93245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93245 -405.31324 -405.31324 47.514062 -689.8598 646.27226 186.12972 -405.31324 0 93300 -405.31357 -405.31357 -2.9699218 -1.4584149 -14.479838 7.028488 -405.31357 0 93400 -405.31357 -405.31357 -2.5473585 0.44711723 -4.7050366 -3.3841563 -405.31357 0 93500 -405.31357 -405.31357 0.9247187 0.59432723 1.3317633 0.84806559 -405.31357 0 93600 -405.31357 -405.31357 -0.072587166 -0.13101062 -0.069462424 -0.017288459 -405.31357 0 93700 -405.31357 -405.31357 -0.004307303 -0.015229001 -0.015990536 0.018297629 -405.31357 0 93800 -405.31357 -405.31357 -7.2548757e-05 0.0003292817 -0.0003060073 -0.00024092067 -405.31357 0 93900 -405.31357 -405.31357 -1.5697335e-06 -9.6828213e-08 -4.5951051e-07 -4.1528619e-06 -405.31357 0 93968 -405.31357 -405.31357 6.9433031e-08 7.7057224e-08 9.1700403e-08 3.9541466e-08 -405.31357 0 Loop time of 14.6352 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 = -405.313243722 -405.313573914 -405.313573914 Force two-norm initial, final = 0.824097 3.16023e-10 Force max component initial, final = 0.588731 7.8233e-11 Final line search alpha, max atom move = 1 7.8233e-11 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.054 | 13.054 | 13.054 | 0.0 | 89.20 Neigh | 0.42011 | 0.42011 | 0.42011 | 0.0 | 2.87 Comm | 0.26342 | 0.26342 | 0.26342 | 0.0 | 1.80 Output | 0.00033689 | 0.00033689 | 0.00033689 | 0.0 | 0.00 Modify | 0.0016282 | 0.0016282 | 0.0016282 | 0.0 | 0.01 Other | | 0.8954 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7397 ave 7397 max 7397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43342 ave 43342 max 43342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43342 Ave neighs/atom = 373.638 Neighbor list builds = 38 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 93968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93968 -405.27142 -405.27142 54.345434 -753.4234 591.95012 324.50959 -405.27142 0 94000 -405.27199 -405.27199 -28.122206 -16.96622 -68.367668 0.96727015 -405.27199 0 94100 -405.27204 -405.27204 -4.0223362 -14.631945 -4.5347856 7.0997225 -405.27204 0 94200 -405.27204 -405.27204 0.016313655 1.7324394 -0.82318701 -0.86031142 -405.27204 0 94300 -405.27204 -405.27204 -0.042606274 -0.11801205 0.25858783 -0.2683946 -405.27204 0 94400 -405.27204 -405.27204 -0.52694232 -0.86811536 -0.52877292 -0.18393868 -405.27204 0 94500 -405.27204 -405.27204 0.035727874 -0.006554839 -0.020831859 0.13457032 -405.27204 0 94600 -405.27204 -405.27204 -0.072531421 -0.10302987 -0.023677977 -0.090886419 -405.27204 0 94700 -405.27204 -405.27204 -0.023789276 -0.023942358 -0.022426945 -0.024998526 -405.27204 0 94800 -405.27204 -405.27204 -0.00017901108 -0.001629802 -0.00087957095 0.0019723397 -405.27204 0 94900 -405.27204 -405.27204 1.6850845e-08 3.3012347e-08 1.2947287e-08 4.5929009e-09 -405.27204 0 95000 -405.27204 -405.27204 -9.5242726e-09 -2.2754832e-08 -1.0875521e-09 -4.7304336e-09 -405.27204 0 95022 -405.27204 -405.27204 -1.2174896e-09 -3.5847919e-09 6.8515722e-10 -7.5283417e-10 -405.27204 0 Loop time of 21.7037 on 1 procs for 1054 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.271418253 -405.272040465 -405.272040465 Force two-norm initial, final = 0.86968 6.00935e-12 Force max component initial, final = 0.642999 3.06078e-12 Final line search alpha, max atom move = 1 3.06078e-12 Iterations, force evaluations = 1054 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.887 | 18.887 | 18.887 | 0.0 | 87.02 Neigh | 0.64549 | 0.64549 | 0.64549 | 0.0 | 2.97 Comm | 0.76601 | 0.76601 | 0.76601 | 0.0 | 3.53 Output | 0.00053215 | 0.00053215 | 0.00053215 | 0.0 | 0.00 Modify | 0.002449 | 0.002449 | 0.002449 | 0.0 | 0.01 Other | | 1.402 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7424 ave 7424 max 7424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 Neighbor list builds = 80 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 : 95022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95022 -405.21786 -405.21786 83.903014 -723.98933 545.17841 430.51996 -405.21786 0 95100 -405.21869 -405.21869 8.7096896 -20.589495 20.385604 26.33296 -405.21869 0 95200 -405.21871 -405.21871 4.8906951 5.6444281 3.5578229 5.4698342 -405.21871 0 95300 -405.21871 -405.21871 0.11804233 -1.5347167 0.92974736 0.95909632 -405.21871 0 95400 -405.21871 -405.21871 -0.10446304 -0.45812908 0.056862996 0.08787695 -405.21871 0 95500 -405.21871 -405.21871 -0.001031211 0.019363242 -0.069305038 0.046848163 -405.21871 0 95600 -405.21871 -405.21871 -0.008855708 -0.011603066 -0.015020762 5.6703904e-05 -405.21871 0 95670 -405.21871 -405.21871 -0.0028567205 -0.001053401 -0.0033830916 -0.004133669 -405.21871 0 Loop time of 13.7132 on 1 procs for 648 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.217855083 -405.218711785 -405.218711785 Force two-norm initial, final = 0.866784 5.43037e-06 Force max component initial, final = 0.617911 3.52767e-06 Final line search alpha, max atom move = 1 3.52767e-06 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.896 | 11.896 | 11.896 | 0.0 | 86.75 Neigh | 0.69172 | 0.69172 | 0.69172 | 0.0 | 5.04 Comm | 0.34828 | 0.34828 | 0.34828 | 0.0 | 2.54 Output | 0.00029373 | 0.00029373 | 0.00029373 | 0.0 | 0.00 Modify | 0.021878 | 0.021878 | 0.021878 | 0.0 | 0.16 Other | | 0.7547 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7423 ave 7423 max 7423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43370 ave 43370 max 43370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43370 Ave neighs/atom = 373.879 Neighbor list builds = 86 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 : 95670 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95670 -405.16137 -405.16137 94.03291 -654.55422 460.2658 476.38716 -405.16137 0 95700 -405.16221 -405.16221 -16.31 -18.548491 -20.44009 -9.9414199 -405.16221 0 95800 -405.16228 -405.16228 -2.7014061 -13.772666 3.1088274 2.55962 -405.16228 0 95900 -405.16228 -405.16228 -1.4117685 -1.0480814 -2.2384821 -0.94874208 -405.16228 0 96000 -405.16228 -405.16228 0.45790144 0.47572835 0.32223833 0.57573764 -405.16228 0 96100 -405.16228 -405.16228 -0.0096606909 -0.17562462 0.27163033 -0.12498778 -405.16228 0 96200 -405.16228 -405.16228 0.1331674 0.022356742 0.27263053 0.10451492 -405.16228 0 96300 -405.16228 -405.16228 -0.0040499668 -0.002157891 -0.0075118044 -0.002480205 -405.16228 0 96400 -405.16228 -405.16228 -0.00011876858 -9.3196914e-05 -0.00014608052 -0.00011702831 -405.16228 0 96459 -405.16228 -405.16228 4.6425734e-08 9.5561306e-08 8.6330324e-08 -4.2614427e-08 -405.16228 0 Loop time of 16.2378 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 = -405.161371501 -405.162280369 -405.162280369 Force two-norm initial, final = 0.807304 1.3978e-10 Force max component initial, final = 0.558688 8.15992e-11 Final line search alpha, max atom move = 1 8.15992e-11 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.229 | 14.229 | 14.229 | 0.0 | 87.63 Neigh | 0.41425 | 0.41425 | 0.41425 | 0.0 | 2.55 Comm | 0.46676 | 0.46676 | 0.46676 | 0.0 | 2.87 Output | 0.00042701 | 0.00042701 | 0.00042701 | 0.0 | 0.00 Modify | 0.0018265 | 0.0018265 | 0.0018265 | 0.0 | 0.01 Other | | 1.125 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7431 ave 7431 max 7431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43374 ave 43374 max 43374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43374 Ave neighs/atom = 373.914 Neighbor list builds = 48 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 : 96459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96459 -405.10946 -405.10946 104.9842 -533.17783 385.80915 462.3213 -405.10946 0 96500 -405.11016 -405.11016 -11.822726 11.82679 -26.131187 -21.163779 -405.11016 0 96600 -405.11019 -405.11019 1.0563439 0.93812857 -1.5746303 3.8055335 -405.11019 0 96700 -405.1102 -405.1102 -0.047247928 -0.12381277 -0.25066898 0.23273797 -405.1102 0 96800 -405.1102 -405.1102 0.49675469 0.51191762 0.39862063 0.57972583 -405.1102 0 96900 -405.1102 -405.1102 -0.08028955 0.033315602 -0.082566513 -0.19161774 -405.1102 0 97000 -405.1102 -405.1102 -0.051176678 -0.028350222 -0.068420954 -0.056758856 -405.1102 0 97100 -405.1102 -405.1102 0.022473338 0.050263423 -0.011580707 0.028737299 -405.1102 0 97200 -405.1102 -405.1102 8.3858872e-05 -0.0015658966 0.00016590168 0.0016515716 -405.1102 0 97300 -405.1102 -405.1102 5.4533147e-05 8.9090566e-05 1.9503377e-05 5.50055e-05 -405.1102 0 97400 -405.1102 -405.1102 1.2790752e-07 2.0821698e-07 1.8593349e-07 -1.0427918e-08 -405.1102 0 97434 -405.1102 -405.1102 5.8041946e-07 3.6191312e-07 6.3273723e-07 7.4660804e-07 -405.1102 0 Loop time of 19.9508 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 = -405.109458825 -405.110196104 -405.110196104 Force two-norm initial, final = 0.698922 9.23413e-10 Force max component initial, final = 0.455128 6.37265e-10 Final line search alpha, max atom move = 1 6.37265e-10 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.725 | 17.725 | 17.725 | 0.0 | 88.84 Neigh | 0.47221 | 0.47221 | 0.47221 | 0.0 | 2.37 Comm | 0.53563 | 0.53563 | 0.53563 | 0.0 | 2.68 Output | 0.00047374 | 0.00047374 | 0.00047374 | 0.0 | 0.00 Modify | 0.022514 | 0.022514 | 0.022514 | 0.0 | 0.11 Other | | 1.195 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43410 ave 43410 max 43410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43410 Ave neighs/atom = 374.224 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 97434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97434 -405.06791 -405.06791 85.458155 -405.60219 280.24919 381.72746 -405.06791 0 97500 -405.06838 -405.06838 -4.0963631 -4.582067 -13.36311 5.656088 -405.06838 0 97600 -405.06839 -405.06839 1.0703371 1.3048724 0.46915973 1.4369793 -405.06839 0 97700 -405.06839 -405.06839 -0.33734262 0.70967564 -0.99069235 -0.73101117 -405.06839 0 97800 -405.06839 -405.06839 0.066031646 0.063285299 0.10947783 0.025331807 -405.06839 0 97900 -405.06839 -405.06839 -0.092062377 -0.12685061 -0.1278712 -0.021465316 -405.06839 0 98000 -405.06839 -405.06839 -0.011525473 -0.015788351 -0.0094503625 -0.0093377056 -405.06839 0 98100 -405.06839 -405.06839 -0.039582683 -0.0095656417 -0.029728096 -0.07945431 -405.06839 0 98200 -405.06839 -405.06839 -0.0011491372 -0.00084326998 0.001291376 -0.0038955175 -405.06839 0 98300 -405.06839 -405.06839 -1.0712822e-05 1.8163276e-05 -1.4179876e-05 -3.6121865e-05 -405.06839 0 98313 -405.06839 -405.06839 7.5838047e-07 3.1415024e-06 -9.5393502e-06 8.6729893e-06 -405.06839 0 Loop time of 17.8247 on 1 procs for 879 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.067914017 -405.068385249 -405.068385249 Force two-norm initial, final = 0.54252 1.16107e-08 Force max component initial, final = 0.346255 8.14307e-09 Final line search alpha, max atom move = 1 8.14307e-09 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.758 | 15.758 | 15.758 | 0.0 | 88.41 Neigh | 0.39883 | 0.39883 | 0.39883 | 0.0 | 2.24 Comm | 0.47274 | 0.47274 | 0.47274 | 0.0 | 2.65 Output | 0.00043917 | 0.00043917 | 0.00043917 | 0.0 | 0.00 Modify | 0.0020039 | 0.0020039 | 0.0020039 | 0.0 | 0.01 Other | | 1.193 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43406 ave 43406 max 43406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43406 Ave neighs/atom = 374.19 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 : 98313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98313 -405.04071 -405.04071 73.256865 -231.66592 180.76628 270.67023 -405.04071 0 98400 -405.04093 -405.04093 -3.0826899 -5.3675654 -1.5724824 -2.3080218 -405.04093 0 98500 -405.04093 -405.04093 -0.025916554 -0.11161431 0.67560378 -0.64173913 -405.04093 0 98600 -405.04093 -405.04093 -1.0508177 -1.1623794 -0.87862203 -1.1114518 -405.04093 0 98700 -405.04093 -405.04093 -0.0011504552 0.0070420459 0.003537089 -0.0140305 -405.04093 0 98800 -405.04093 -405.04093 0.00085571887 0.003136231 -0.00036576483 -0.0002033096 -405.04093 0 98900 -405.04093 -405.04093 9.2929728e-05 -0.00070252576 0.0002795586 0.00070175635 -405.04093 0 98959 -405.04093 -405.04093 6.4844031e-07 -5.9917384e-05 3.0934318e-05 3.0928387e-05 -405.04093 0 Loop time of 13.094 on 1 procs for 646 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.040714346 -405.040927242 -405.040927242 Force two-norm initial, final = 0.348137 6.54412e-08 Force max component initial, final = 0.231081 5.11621e-08 Final line search alpha, max atom move = 1 5.11621e-08 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.594 | 11.594 | 11.594 | 0.0 | 88.54 Neigh | 0.26076 | 0.26076 | 0.26076 | 0.0 | 1.99 Comm | 0.42723 | 0.42723 | 0.42723 | 0.0 | 3.26 Output | 0.0003264 | 0.0003264 | 0.0003264 | 0.0 | 0.00 Modify | 0.0014672 | 0.0014672 | 0.0014672 | 0.0 | 0.01 Other | | 0.8102 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7439 ave 7439 max 7439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43418 ave 43418 max 43418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43418 Ave neighs/atom = 374.293 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 98959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98959 -405.03021 -405.03021 16.295594 -98.24454 57.755555 89.375768 -405.03021 0 99000 -405.03024 -405.03024 4.0895284 9.0261352 -0.90833286 4.150783 -405.03024 0 99100 -405.03024 -405.03024 2.4448833 1.913524 1.8032157 3.6179103 -405.03024 0 99200 -405.03024 -405.03024 -2.5898844 -3.9390959 -2.1235013 -1.7070561 -405.03024 0 99300 -405.03024 -405.03024 -0.30589939 -0.35971172 -0.15322444 -0.404762 -405.03024 0 99400 -405.03024 -405.03024 0.0012039267 0.0014191638 -0.010118367 0.012310983 -405.03024 0 99500 -405.03024 -405.03024 0.0017267794 0.0029685585 0.0012283873 0.00098339247 -405.03024 0 99600 -405.03024 -405.03024 4.0482832e-05 9.2295388e-05 -0.00017248601 0.00020163912 -405.03024 0 99700 -405.03024 -405.03024 -1.6785703e-07 -1.6958602e-07 -2.4939332e-07 -8.4591762e-08 -405.03024 0 99800 -405.03024 -405.03024 2.7188406e-08 6.2340267e-08 2.8056885e-08 -8.8319329e-09 -405.03024 0 99836 -405.03024 -405.03024 -1.0720735e-09 5.2261819e-09 -1.0357032e-08 1.9146293e-09 -405.03024 0 Loop time of 17.6082 on 1 procs for 877 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.030206322 -405.030239514 -405.030239514 Force two-norm initial, final = 0.126841 1.08044e-11 Force max component initial, final = 0.0838796 8.84255e-12 Final line search alpha, max atom move = 1 8.84255e-12 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.794 | 15.794 | 15.794 | 0.0 | 89.70 Neigh | 0.1586 | 0.1586 | 0.1586 | 0.0 | 0.90 Comm | 0.46943 | 0.46943 | 0.46943 | 0.0 | 2.67 Output | 0.00043774 | 0.00043774 | 0.00043774 | 0.0 | 0.00 Modify | 0.0019627 | 0.0019627 | 0.0019627 | 0.0 | 0.01 Other | | 1.184 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43414 ave 43414 max 43414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43414 Ave neighs/atom = 374.259 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 : 99836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99836 -405.03707 -405.03707 -14.048015 64.321342 -51.00639 -55.458996 -405.03707 0 99900 -405.03709 -405.03709 -1.1137701 -3.6806057 -0.90720812 1.2465035 -405.03709 0 100000 -405.03709 -405.03709 0.0098248946 2.566802 -1.0293317 -1.5079956 -405.03709 0 100100 -405.03709 -405.03709 0.021082255 -1.3697425 -1.0849054 2.5178947 -405.03709 0 100200 -405.03709 -405.03709 -0.21307418 -0.1779267 -0.23925065 -0.22204519 -405.03709 0 100300 -405.03709 -405.03709 0.02584058 -0.033394225 -0.031636325 0.14255229 -405.03709 0 100400 -405.03709 -405.03709 -0.052889741 -0.079719465 -0.074686564 -0.0042631946 -405.03709 0 100500 -405.03709 -405.03709 -0.01109109 -0.040121951 0.033064228 -0.026215546 -405.03709 0 100600 -405.03709 -405.03709 -0.000327452 -0.005592551 -0.0021246687 0.0067348637 -405.03709 0 100700 -405.03709 -405.03709 -4.7355699e-08 -1.2019293e-07 -2.0299477e-08 -1.5746957e-09 -405.03709 0 100744 -405.03709 -405.03709 1.4348594e-07 1.7778748e-07 1.3552421e-07 1.1714614e-07 -405.03709 0 Loop time of 18.1938 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 = -405.03707125 -405.037092392 -405.037092392 Force two-norm initial, final = 0.0875704 2.26775e-10 Force max component initial, final = 0.0549172 1.51788e-10 Final line search alpha, max atom move = 1 1.51788e-10 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.572 | 16.572 | 16.572 | 0.0 | 91.09 Neigh | 0.074151 | 0.074151 | 0.074151 | 0.0 | 0.41 Comm | 0.46379 | 0.46379 | 0.46379 | 0.0 | 2.55 Output | 0.00042892 | 0.00042892 | 0.00042892 | 0.0 | 0.00 Modify | 0.0020587 | 0.0020587 | 0.0020587 | 0.0 | 0.01 Other | | 1.081 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 12 Dangerous builds = 8 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 100744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100744 -405.06077 -405.06077 -58.649001 202.73814 -159.0337 -219.65144 -405.06077 0 100800 -405.06093 -405.06093 2.7542961 11.687366 -0.25369021 -3.1707879 -405.06093 0 100900 -405.06094 -405.06094 0.10210847 0.52172467 -1.4360576 1.2206584 -405.06094 0 101000 -405.06094 -405.06094 -2.339391 -4.2948387 -2.4370003 -0.28633391 -405.06094 0 101100 -405.06094 -405.06094 0.093008716 0.022803589 0.10860928 0.14761328 -405.06094 0 101200 -405.06094 -405.06094 -0.11387478 -0.02057041 -0.14276214 -0.17829178 -405.06094 0 101300 -405.06094 -405.06094 -0.0022682993 -0.004685318 -0.0029017419 0.00078216207 -405.06094 0 101302 -405.06094 -405.06094 -0.0020401236 0.0066010491 -0.0001513132 -0.012570107 -405.06094 0 Loop time of 11.4935 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 = -405.060774726 -405.060939576 -405.060939576 Force two-norm initial, final = 0.295764 1.28607e-05 Force max component initial, final = 0.187535 1.07325e-05 Final line search alpha, max atom move = 1 1.07325e-05 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.095 | 10.095 | 10.095 | 0.0 | 87.83 Neigh | 0.36223 | 0.36223 | 0.36223 | 0.0 | 3.15 Comm | 0.28188 | 0.28188 | 0.28188 | 0.0 | 2.45 Output | 0.020668 | 0.020668 | 0.020668 | 0.0 | 0.18 Modify | 0.017563 | 0.017563 | 0.017563 | 0.0 | 0.15 Other | | 0.7166 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7440 ave 7440 max 7440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43416 ave 43416 max 43416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43416 Ave neighs/atom = 374.276 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 : 101302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101302 -405.09925 -405.09925 -71.317449 380.29537 -256.81504 -337.43267 -405.09925 0 101400 -405.09965 -405.09965 7.9636707 -2.8999362 17.02686 9.7640887 -405.09965 0 101500 -405.09965 -405.09965 0.89171234 -1.4698512 -1.830442 5.9754302 -405.09965 0 101600 -405.09965 -405.09965 1.4164236 7.710863 -2.0102595 -1.4513327 -405.09965 0 101700 -405.09965 -405.09965 -0.030329175 0.40677633 -0.2854009 -0.21236296 -405.09965 0 101800 -405.09965 -405.09965 0.0062050085 0.07389611 -0.051686918 -0.003594167 -405.09965 0 101900 -405.09965 -405.09965 -0.003907025 0.0028415128 -0.0082418174 -0.0063207703 -405.09965 0 102000 -405.09965 -405.09965 6.7493924e-06 -0.00045261256 0.00040744005 6.5420684e-05 -405.09965 0 102033 -405.09965 -405.09965 -0.0001660771 -0.00012710238 -0.0002192615 -0.00015186742 -405.09965 0 Loop time of 15.179 on 1 procs for 731 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.099249317 -405.099653818 -405.099653818 Force two-norm initial, final = 0.495946 5.46608e-07 Force max component initial, final = 0.324675 1.87206e-07 Final line search alpha, max atom move = 1 1.87206e-07 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.174 | 13.174 | 13.174 | 0.0 | 86.79 Neigh | 0.60683 | 0.60683 | 0.60683 | 0.0 | 4.00 Comm | 0.32048 | 0.32048 | 0.32048 | 0.0 | 2.11 Output | 0.00033164 | 0.00033164 | 0.00033164 | 0.0 | 0.00 Modify | 0.0016415 | 0.0016415 | 0.0016415 | 0.0 | 0.01 Other | | 1.075 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7441 ave 7441 max 7441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43452 ave 43452 max 43452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43452 Ave neighs/atom = 374.586 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 102033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102033 -405.14878 -405.14878 -107.33909 492.29992 -356.3516 -457.96559 -405.14878 0 102100 -405.14946 -405.14946 -11.889176 -29.403817 1.2689198 -7.532632 -405.14946 0 102200 -405.14948 -405.14948 4.3148383 3.7757023 3.1809364 5.9878762 -405.14948 0 102300 -405.14948 -405.14948 -4.2406019 -4.906417 -2.8808397 -4.9345491 -405.14948 0 102400 -405.14948 -405.14948 0.32601754 0.21973568 0.98012098 -0.22180403 -405.14948 0 102500 -405.14948 -405.14948 0.076556049 0.066327624 0.060368847 0.10297168 -405.14948 0 102600 -405.14948 -405.14948 -0.0065296117 0.018135039 -0.040761093 0.0030372182 -405.14948 0 102700 -405.14948 -405.14948 -0.0051364314 0.0085540472 -0.022958411 -0.0010049307 -405.14948 0 102800 -405.14948 -405.14948 -0.00030945232 0.0013275202 -0.0026082152 0.00035233801 -405.14948 0 102900 -405.14948 -405.14948 4.4797079e-09 2.5484323e-07 -6.9425112e-08 -1.7197899e-07 -405.14948 0 102941 -405.14948 -405.14948 -1.0352062e-08 -3.6190889e-08 -1.2038079e-08 1.7172782e-08 -405.14948 0 Loop time of 18.822 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 = -405.148776988 -405.149477407 -405.149477407 Force two-norm initial, final = 0.661522 5.75399e-11 Force max component initial, final = 0.420276 3.0886e-11 Final line search alpha, max atom move = 1 3.0886e-11 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.709 | 16.709 | 16.709 | 0.0 | 88.77 Neigh | 0.48833 | 0.48833 | 0.48833 | 0.0 | 2.59 Comm | 0.5234 | 0.5234 | 0.5234 | 0.0 | 2.78 Output | 0.00045991 | 0.00045991 | 0.00045991 | 0.0 | 0.00 Modify | 0.0021129 | 0.0021129 | 0.0021129 | 0.0 | 0.01 Other | | 1.099 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7442 ave 7442 max 7442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43472 ave 43472 max 43472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43472 Ave neighs/atom = 374.759 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 : 102941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102941 -405.20416 -405.20416 -93.487334 632.8464 -440.71135 -472.59705 -405.20416 0 103000 -405.20497 -405.20497 -13.078579 -2.9094989 -1.1875705 -35.138667 -405.20497 0 103100 -405.20501 -405.20501 -1.3942668 2.3706867 4.7333157 -11.286803 -405.20501 0 103200 -405.20501 -405.20501 0.93517862 3.4803992 0.74360284 -1.4184662 -405.20501 0 103300 -405.20501 -405.20501 -0.88490621 -0.2364373 -1.2567915 -1.1614898 -405.20501 0 103400 -405.20501 -405.20501 2.3731268 3.282586 3.6464951 0.19029937 -405.20501 0 103500 -405.20501 -405.20501 0.39275843 -0.039839081 0.4877395 0.73037487 -405.20501 0 103600 -405.20501 -405.20501 -0.090382854 -0.25015047 -0.14116721 0.12016911 -405.20501 0 103700 -405.20501 -405.20501 0.058309649 0.11392796 -0.045865958 0.10686695 -405.20501 0 103792 -405.20501 -405.20501 0.015111032 -0.00068133223 0.050675142 -0.004660714 -405.20501 0 Loop time of 18.661 on 1 procs for 851 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.204161989 -405.205014678 -405.205014678 Force two-norm initial, final = 0.784073 4.87094e-05 Force max component initial, final = 0.540216 4.32641e-05 Final line search alpha, max atom move = 1 4.32641e-05 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.525 | 15.525 | 15.525 | 0.0 | 83.19 Neigh | 1.4268 | 1.4268 | 1.4268 | 0.0 | 7.65 Comm | 0.73428 | 0.73428 | 0.73428 | 0.0 | 3.93 Output | 0.00038004 | 0.00038004 | 0.00038004 | 0.0 | 0.00 Modify | 0.0019603 | 0.0019603 | 0.0019603 | 0.0 | 0.01 Other | | 0.973 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43505 ave 43505 max 43505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43505 Ave neighs/atom = 375.043 Neighbor list builds = 174 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103792 -405.25823 -405.25823 -96.991536 691.8301 -526.55311 -456.25159 -405.25823 0 103800 -405.25885 -405.25885 -35.694245 -15.831353 -117.71666 26.465281 -405.25885 0 103900 -405.2591 -405.2591 5.2664395 1.9117975 0.97861525 12.908906 -405.2591 0 104000 -405.25911 -405.25911 -0.25759864 -1.3516135 3.4472333 -2.8684157 -405.25911 0 104100 -405.25911 -405.25911 -1.2139327 -0.81786742 -3.1849876 0.36105697 -405.25911 0 104200 -405.25911 -405.25911 1.272027 0.48130245 2.3393572 0.99542139 -405.25911 0 104300 -405.25911 -405.25911 0.13018135 0.014510705 0.092009987 0.28402336 -405.25911 0 104400 -405.25911 -405.25911 -0.0065696499 -0.078543263 -0.097230894 0.15606521 -405.25911 0 104500 -405.25911 -405.25911 5.3115886e-05 -0.0017217741 0.0028380956 -0.00095697387 -405.25911 0 104600 -405.25911 -405.25911 -4.8708837e-07 4.7792704e-07 4.3132339e-07 -2.3705155e-06 -405.25911 0 104653 -405.25911 -405.25911 1.319587e-08 -2.7062597e-09 1.6435613e-08 2.5858255e-08 -405.25911 0 Loop time of 17.96 on 1 procs for 861 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.258230656 -405.259107863 -405.259107863 Force two-norm initial, final = 0.848476 4.19299e-11 Force max component initial, final = 0.590521 2.20738e-11 Final line search alpha, max atom move = 1 2.20738e-11 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.599 | 15.599 | 15.599 | 0.0 | 86.85 Neigh | 0.68967 | 0.68967 | 0.68967 | 0.0 | 3.84 Comm | 0.54472 | 0.54472 | 0.54472 | 0.0 | 3.03 Output | 0.00046945 | 0.00046945 | 0.00046945 | 0.0 | 0.00 Modify | 0.022377 | 0.022377 | 0.022377 | 0.0 | 0.12 Other | | 1.104 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7424 ave 7424 max 7424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43570 ave 43570 max 43570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43570 Ave neighs/atom = 375.603 Neighbor list builds = 75 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 : 104653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104653 -405.3022 -405.3022 -59.04881 743.72314 -580.678 -340.19156 -405.3022 0 104700 -405.30283 -405.30283 23.055408 15.482973 13.309183 40.374067 -405.30283 0 104800 -405.30285 -405.30285 -0.20530564 4.2817678 -5.4267619 0.52907717 -405.30285 0 104900 -405.30285 -405.30285 0.71393576 1.4597908 -0.04951862 0.73153511 -405.30285 0 105000 -405.30285 -405.30285 0.1754151 0.32173496 0.15698333 0.047527009 -405.30285 0 105100 -405.30285 -405.30285 -0.20157088 -0.18006172 -0.13145334 -0.29319759 -405.30285 0 105200 -405.30285 -405.30285 -0.024503704 -0.046003828 -0.018653191 -0.0088540948 -405.30285 0 105300 -405.30285 -405.30285 -0.0071274731 -0.061156953 0.0045520373 0.035222496 -405.30285 0 105400 -405.30285 -405.30285 -0.0003180527 -0.007848622 0.0027688678 0.0041255962 -405.30285 0 105500 -405.30285 -405.30285 -4.8995031e-05 -3.704789e-05 -8.2221406e-05 -2.7715797e-05 -405.30285 0 105600 -405.30285 -405.30285 8.5200579e-08 -1.2595481e-06 2.1678602e-06 -6.5271038e-07 -405.30285 0 105700 -405.30285 -405.30285 -3.4367398e-08 6.8145383e-08 -9.8503391e-08 -7.2744185e-08 -405.30285 0 105716 -405.30285 -405.30285 1.855209e-09 -1.7517096e-09 5.3194889e-09 1.9978477e-09 -405.30285 0 Loop time of 21.9048 on 1 procs for 1063 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.302202635 -405.30285244 -405.30285244 Force two-norm initial, final = 0.862771 8.88141e-12 Force max component initial, final = 0.63476 4.54135e-12 Final line search alpha, max atom move = 1 4.54135e-12 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.377 | 19.377 | 19.377 | 0.0 | 88.46 Neigh | 0.42528 | 0.42528 | 0.42528 | 0.0 | 1.94 Comm | 0.64159 | 0.64159 | 0.64159 | 0.0 | 2.93 Output | 0.00053549 | 0.00053549 | 0.00053549 | 0.0 | 0.00 Modify | 0.018779 | 0.018779 | 0.018779 | 0.0 | 0.09 Other | | 1.442 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7416 ave 7416 max 7416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43544 ave 43544 max 43544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43544 Ave neighs/atom = 375.379 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 105716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105716 -405.32654 -405.32654 -46.954032 698.6246 -632.48303 -207.00367 -405.32654 0 105800 -405.3269 -405.3269 -4.0832087 -0.9240797 0.7711601 -12.096707 -405.3269 0 105900 -405.3269 -405.3269 1.2274907 4.1969083 -2.3308469 1.8164106 -405.3269 0 106000 -405.3269 -405.3269 0.39011471 0.46810964 1.8182363 -1.1160018 -405.3269 0 106100 -405.3269 -405.3269 -0.23662616 0.95516712 0.1748379 -1.8398835 -405.3269 0 106200 -405.3269 -405.3269 -0.060765336 -0.38415025 -0.06394787 0.26580211 -405.3269 0 106300 -405.3269 -405.3269 -0.037522198 -0.0088792929 -0.070407868 -0.033279433 -405.3269 0 106400 -405.3269 -405.3269 -0.018380505 0.023351334 -0.054487966 -0.024004884 -405.3269 0 106500 -405.3269 -405.3269 0.00019754902 -0.00020672571 0.00053614867 0.00026322409 -405.3269 0 106534 -405.3269 -405.3269 0.00027404325 0.00028592175 0.0002561095 0.00028009851 -405.3269 0 Loop time of 16.9017 on 1 procs for 818 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.326537913 -405.326900823 -405.326900823 Force two-norm initial, final = 0.825794 4.34642e-07 Force max component initial, final = 0.596241 2.43916e-07 Final line search alpha, max atom move = 1 2.43916e-07 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.13 | 15.13 | 15.13 | 0.0 | 89.52 Neigh | 0.43973 | 0.43973 | 0.43973 | 0.0 | 2.60 Comm | 0.38741 | 0.38741 | 0.38741 | 0.0 | 2.29 Output | 0.0003767 | 0.0003767 | 0.0003767 | 0.0 | 0.00 Modify | 0.022255 | 0.022255 | 0.022255 | 0.0 | 0.13 Other | | 0.9217 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7416 ave 7416 max 7416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43560 ave 43560 max 43560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43560 Ave neighs/atom = 375.517 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 : 106534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106534 -405.32234 -405.32234 -0.48615963 609.56363 -647.80178 36.779673 -405.32234 0 106600 -405.32254 -405.32254 1.4378632 0.74788997 -1.8495721 5.4152718 -405.32254 0 106700 -405.32254 -405.32254 -0.037906547 0.51460056 -0.6632743 0.034954096 -405.32254 0 106800 -405.32254 -405.32254 0.027697681 -0.1048054 -0.031147222 0.21904566 -405.32254 0 106900 -405.32254 -405.32254 0.002486552 -0.01846515 -0.013301781 0.039226587 -405.32254 0 107000 -405.32254 -405.32254 1.3890137e-07 2.0914735e-06 -1.4821869e-06 -1.9258244e-07 -405.32254 0 107100 -405.32254 -405.32254 1.6364097e-09 -2.6444457e-09 -9.7586028e-10 8.5295351e-09 -405.32254 0 107133 -405.32254 -405.32254 6.3890912e-09 3.3484013e-09 5.8808364e-09 9.9380359e-09 -405.32254 0 Loop time of 12.067 on 1 procs for 599 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.32233827 -405.322542377 -405.322542377 Force two-norm initial, final = 0.760163 1.51109e-11 Force max component initial, final = 0.552847 8.4812e-12 Final line search alpha, max atom move = 1 8.4812e-12 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.754 | 10.754 | 10.754 | 0.0 | 89.12 Neigh | 0.026029 | 0.026029 | 0.026029 | 0.0 | 0.22 Comm | 0.31105 | 0.31105 | 0.31105 | 0.0 | 2.58 Output | 0.00028348 | 0.00028348 | 0.00028348 | 0.0 | 0.00 Modify | 0.0013754 | 0.0013754 | 0.0013754 | 0.0 | 0.01 Other | | 0.9744 | | | 8.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7406 ave 7406 max 7406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43560 ave 43560 max 43560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43560 Ave neighs/atom = 375.517 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 : 107133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107133 -405.28259 -405.28259 80.376502 520.56906 -627.11782 347.67826 -405.28259 0 107200 -405.28322 -405.28322 -20.088829 -40.685774 -2.9396045 -16.641107 -405.28322 0 107300 -405.28323 -405.28323 0.40102348 -1.6059221 -1.7575704 4.5665629 -405.28323 0 107400 -405.28323 -405.28323 0.067992987 -0.097446402 -0.55832783 0.85975319 -405.28323 0 107500 -405.28323 -405.28323 -0.14388232 0.064317158 -0.7242968 0.22833268 -405.28323 0 107600 -405.28323 -405.28323 -0.030966375 -0.068232702 -0.065491143 0.040824722 -405.28323 0 107700 -405.28323 -405.28323 0.0206162 0.064517363 0.078192395 -0.080861157 -405.28323 0 107800 -405.28323 -405.28323 -0.037236329 -0.03150902 -0.021252148 -0.05894782 -405.28323 0 107900 -405.28323 -405.28323 0.00045971759 -0.0024042152 0.0019048409 0.0018785271 -405.28323 0 108000 -405.28323 -405.28323 9.9082551e-08 3.504694e-07 -4.1946832e-07 3.6624658e-07 -405.28323 0 108100 -405.28323 -405.28323 3.4273414e-09 -3.2734541e-08 3.5365673e-08 7.6508919e-09 -405.28323 0 108113 -405.28323 -405.28323 -1.0132796e-07 -5.8004046e-08 -1.1198452e-07 -1.3399533e-07 -405.28323 0 Loop time of 20.1841 on 1 procs for 980 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.282591152 -405.283231544 -405.283231544 Force two-norm initial, final = 0.763323 1.58824e-10 Force max component initial, final = 0.535195 1.14332e-10 Final line search alpha, max atom move = 1 1.14332e-10 Iterations, force evaluations = 980 1960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.163 | 18.163 | 18.163 | 0.0 | 89.99 Neigh | 0.27673 | 0.27673 | 0.27673 | 0.0 | 1.37 Comm | 0.41145 | 0.41145 | 0.41145 | 0.0 | 2.04 Output | 0.00052285 | 0.00052285 | 0.00052285 | 0.0 | 0.00 Modify | 0.022719 | 0.022719 | 0.022719 | 0.0 | 0.11 Other | | 1.309 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7397 ave 7397 max 7397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43560 ave 43560 max 43560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43560 Ave neighs/atom = 375.517 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 : 108113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108113 -405.20414 -405.20414 122.24226 338.34573 -607.50172 635.88279 -405.20414 0 108200 -405.2057 -405.2057 -26.116825 -38.812947 1.9682954 -41.505822 -405.2057 0 108300 -405.20574 -405.20574 -3.9101108 -11.603142 0.76242298 -0.88961371 -405.20574 0 108400 -405.20575 -405.20575 -0.11160088 -2.5959592 0.88866231 1.3724943 -405.20575 0 108500 -405.20575 -405.20575 0.0074906829 0.2801324 0.31922611 -0.57688647 -405.20575 0 108600 -405.20575 -405.20575 0.38994186 0.098137851 0.6899617 0.38172604 -405.20575 0 108700 -405.20575 -405.20575 -0.15688974 -0.051269491 -0.32820057 -0.091199155 -405.20575 0 108800 -405.20575 -405.20575 0.01288153 0.024222054 3.7418864e-07 0.014422163 -405.20575 0 108900 -405.20575 -405.20575 -7.512873e-07 5.4395138e-06 5.4101218e-06 -1.3103497e-05 -405.20575 0 109000 -405.20575 -405.20575 -3.3067429e-08 -5.4796888e-08 -1.2267982e-07 7.827442e-08 -405.20575 0 109100 -405.20575 -405.20575 -2.3927024e-08 -1.9820365e-08 -1.7814044e-08 -3.4146664e-08 -405.20575 0 109121 -405.20575 -405.20575 3.8760914e-09 6.9615941e-09 4.1019644e-09 5.6471579e-10 -405.20575 0 Loop time of 21.6087 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 = -405.204136204 -405.205745804 -405.205745804 Force two-norm initial, final = 0.82853 1.38898e-11 Force max component initial, final = 0.542644 5.94048e-12 Final line search alpha, max atom move = 1 5.94048e-12 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.828 | 18.828 | 18.828 | 0.0 | 87.13 Neigh | 1.1794 | 1.1794 | 1.1794 | 0.0 | 5.46 Comm | 0.61889 | 0.61889 | 0.61889 | 0.0 | 2.86 Output | 0.00047278 | 0.00047278 | 0.00047278 | 0.0 | 0.00 Modify | 0.022738 | 0.022738 | 0.022738 | 0.0 | 0.11 Other | | 0.9592 | | | 4.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7396 ave 7396 max 7396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43543 ave 43543 max 43543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43543 Ave neighs/atom = 375.371 Neighbor list builds = 124 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 109121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109121 -405.08821 -405.08821 212.29803 159.84994 -536.07976 1013.1239 -405.08821 0 109200 -405.09155 -405.09155 35.736565 61.41968 -15.071489 60.861504 -405.09155 0 109300 -405.09161 -405.09161 -2.0354945 -10.499431 0.98357846 3.4093693 -405.09161 0 109400 -405.09161 -405.09161 -3.893747 -9.4149871 6.3783103 -8.6445644 -405.09161 0 109500 -405.09161 -405.09161 -3.6877883 -2.4250316 -3.426598 -5.2117353 -405.09161 0 109600 -405.09161 -405.09161 -0.040464279 -0.095402239 -0.11598399 0.089993395 -405.09161 0 109700 -405.09161 -405.09161 -0.08781747 -0.13037277 -0.037208817 -0.095870829 -405.09161 0 109800 -405.09161 -405.09161 0.0008321882 0.0066760175 0.023162009 -0.027341462 -405.09161 0 109900 -405.09161 -405.09161 -0.00028557817 -0.00048253308 -0.00053885281 0.00016465139 -405.09161 0 110000 -405.09161 -405.09161 7.2655185e-08 2.507964e-07 2.0418998e-07 -2.3702083e-07 -405.09161 0 110100 -405.09161 -405.09161 8.7623591e-09 9.9408641e-10 1.8843207e-08 6.4497835e-09 -405.09161 0 110141 -405.09161 -405.09161 -3.3909976e-09 -5.8041269e-09 -2.9544762e-09 -1.4143898e-09 -405.09161 0 Loop time of 21.6965 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 = -405.088207202 -405.091613096 -405.091613096 Force two-norm initial, final = 1.03177 6.25735e-12 Force max component initial, final = 0.864662 4.95421e-12 Final line search alpha, max atom move = 1 4.95421e-12 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.577 | 18.577 | 18.577 | 0.0 | 85.62 Neigh | 0.93531 | 0.93531 | 0.93531 | 0.0 | 4.31 Comm | 0.6871 | 0.6871 | 0.6871 | 0.0 | 3.17 Output | 0.00048113 | 0.00048113 | 0.00048113 | 0.0 | 0.00 Modify | 0.018661 | 0.018661 | 0.018661 | 0.0 | 0.09 Other | | 1.478 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7431 ave 7431 max 7431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43704 ave 43704 max 43704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43704 Ave neighs/atom = 376.759 Neighbor list builds = 110 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 110141 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110141 -404.94108 -404.94108 259.03898 -37.717721 -492.23141 1307.0661 -404.94108 0 110200 -404.9463 -404.9463 84.750793 145.50811 57.950419 50.793853 -404.9463 0 110300 -404.94652 -404.94652 2.7346786 -1.5760424 4.7140128 5.0660654 -404.94652 0 110400 -404.94653 -404.94653 -1.2214916 -0.95845491 -1.6167755 -1.0892446 -404.94653 0 110500 -404.94653 -404.94653 -0.27956566 -1.3298173 -0.30669953 0.79781984 -404.94653 0 110600 -404.94653 -404.94653 0.038248379 0.13260146 0.2177142 -0.23557052 -404.94653 0 110700 -404.94653 -404.94653 0.060480871 0.18089571 0.05549353 -0.054946631 -404.94653 0 110800 -404.94653 -404.94653 0.0070998526 0.020018828 0.018273165 -0.016992435 -404.94653 0 110900 -404.94653 -404.94653 0.01488952 0.0027570618 -0.0089176102 0.05082911 -404.94653 0 111000 -404.94653 -404.94653 -4.1190332e-05 -0.0019097171 -0.00068114075 0.0024672869 -404.94653 0 111100 -404.94653 -404.94653 -3.2420766e-07 -1.4505119e-06 -5.4559366e-06 5.9338256e-06 -404.94653 0 111200 -404.94653 -404.94653 -1.4662161e-08 -3.377803e-08 -6.9861207e-08 5.9652753e-08 -404.94653 0 111254 -404.94653 -404.94653 5.0099698e-08 2.4373725e-08 8.7733373e-08 3.8191996e-08 -404.94653 0 Loop time of 23.6883 on 1 procs for 1113 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.941077933 -404.94653047 -404.94653047 Force two-norm initial, final = 1.25256 8.4591e-11 Force max component initial, final = 1.11572 7.49196e-11 Final line search alpha, max atom move = 1 7.49196e-11 Iterations, force evaluations = 1113 2225 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.548 | 20.548 | 20.548 | 0.0 | 86.74 Neigh | 1.1698 | 1.1698 | 1.1698 | 0.0 | 4.94 Comm | 0.58325 | 0.58325 | 0.58325 | 0.0 | 2.46 Output | 0.00053978 | 0.00053978 | 0.00053978 | 0.0 | 0.00 Modify | 0.0025773 | 0.0025773 | 0.0025773 | 0.0 | 0.01 Other | | 1.384 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7393 ave 7393 max 7393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43510 ave 43510 max 43510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43510 Ave neighs/atom = 375.086 Neighbor list builds = 132 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 : 111254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111254 -404.77195 -404.77195 320.68759 -194.27225 -411.61898 1567.954 -404.77195 0 111300 -404.77894 -404.77894 -17.853326 -56.099479 -8.0341396 10.573641 -404.77894 0 111400 -404.77926 -404.77926 19.49076 6.4103544 41.245137 10.816789 -404.77926 0 111500 -404.77927 -404.77927 -2.8668464 -3.9182207 3.2442703 -7.926589 -404.77927 0 111600 -404.77927 -404.77927 -0.96763988 -4.0536456 0.063769797 1.0869561 -404.77927 0 111700 -404.77927 -404.77927 -0.097502053 -0.137805 0.13865586 -0.29335702 -404.77927 0 111800 -404.77927 -404.77927 -0.0088717728 -0.045676552 -0.014431537 0.033492771 -404.77927 0 111900 -404.77927 -404.77927 -0.0013300179 -0.0048002486 -0.0041452806 0.0049554754 -404.77927 0 112000 -404.77927 -404.77927 -6.8789098e-05 -0.00022803488 3.6834968e-05 -1.516738e-05 -404.77927 0 112100 -404.77927 -404.77927 9.7399492e-09 -3.2495762e-09 -2.0321762e-08 5.2791186e-08 -404.77927 0 112200 -404.77927 -404.77927 -3.4121215e-09 -2.6651742e-09 4.5536496e-09 -1.212484e-08 -404.77927 0 112300 -404.77927 -404.77927 4.5886729e-09 3.8848765e-09 7.1320507e-09 2.7490916e-09 -404.77927 0 112307 -404.77927 -404.77927 -2.4597776e-09 -1.1467383e-09 -2.6849549e-09 -3.5476397e-09 -404.77927 0 Loop time of 22.2315 on 1 procs for 1053 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.771945438 -404.779271858 -404.779271858 Force two-norm initial, final = 1.46431 5.68647e-12 Force max component initial, final = 1.33872 3.02825e-12 Final line search alpha, max atom move = 1 3.02825e-12 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.382 | 19.382 | 19.382 | 0.0 | 87.18 Neigh | 0.96825 | 0.96825 | 0.96825 | 0.0 | 4.36 Comm | 0.53976 | 0.53976 | 0.53976 | 0.0 | 2.43 Output | 0.00057316 | 0.00057316 | 0.00057316 | 0.0 | 0.00 Modify | 0.022766 | 0.022766 | 0.022766 | 0.0 | 0.10 Other | | 1.318 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7384 ave 7384 max 7384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43462 ave 43462 max 43462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43462 Ave neighs/atom = 374.672 Neighbor list builds = 103 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 : 112307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112307 -404.59084 -404.59084 364.37826 -341.8494 -328.64755 1763.6317 -404.59084 0 112400 -404.59936 -404.59936 16.225221 27.568868 40.783529 -19.676733 -404.59936 0 112500 -404.5994 -404.5994 0.75259324 -1.1870417 0.42986361 3.0149578 -404.5994 0 112600 -404.5994 -404.5994 -0.19348785 3.0642391 -4.3999742 0.75527158 -404.5994 0 112700 -404.59941 -404.59941 0.057333928 0.29860677 -0.10609691 -0.020508072 -404.59941 0 112800 -404.59941 -404.59941 -0.2818214 0.47287685 0.43904001 -1.7573811 -404.59941 0 112900 -404.59941 -404.59941 -0.069760312 -0.56618954 0.98020815 -0.62329954 -404.59941 0 113000 -404.59941 -404.59941 -0.15590385 -0.12669052 0.28707587 -0.62809691 -404.59941 0 113100 -404.59941 -404.59941 0.021024163 0.10735273 0.17207714 -0.21635738 -404.59941 0 113200 -404.59941 -404.59941 -0.041109316 -0.033522959 0.078377208 -0.1681822 -404.59941 0 113300 -404.59941 -404.59941 -0.0065065178 -0.012891939 -0.060779477 0.054151863 -404.59941 0 113374 -404.59941 -404.59941 0.018584504 -0.015837244 0.032293324 0.039297432 -404.59941 0 Loop time of 22.7069 on 1 procs for 1067 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.59084223 -404.599406077 -404.599406077 Force two-norm initial, final = 1.63442 4.97678e-05 Force max component initial, final = 1.50621 3.35532e-05 Final line search alpha, max atom move = 1 3.35532e-05 Iterations, force evaluations = 1067 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.739 | 19.739 | 19.739 | 0.0 | 86.93 Neigh | 1.1135 | 1.1135 | 1.1135 | 0.0 | 4.90 Comm | 0.67316 | 0.67316 | 0.67316 | 0.0 | 2.96 Output | 0.00049067 | 0.00049067 | 0.00049067 | 0.0 | 0.00 Modify | 0.022781 | 0.022781 | 0.022781 | 0.0 | 0.10 Other | | 1.158 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7384 ave 7384 max 7384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43423 ave 43423 max 43423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43423 Ave neighs/atom = 374.336 Neighbor list builds = 130 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 : 113374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113374 -404.40734 -404.40734 377.36834 -434.71815 -257.50844 1824.3316 -404.40734 0 113400 -404.41562 -404.41562 13.049503 -140.96094 -53.250535 233.35998 -404.41562 0 113500 -404.41621 -404.41621 18.71315 26.0063 46.364548 -16.231397 -404.41621 0 113600 -404.41623 -404.41623 -0.73744759 -4.6960623 -2.6473489 5.1310684 -404.41623 0 113700 -404.41623 -404.41623 1.6080992 0.53646202 0.019576861 4.2682588 -404.41623 0 113800 -404.41623 -404.41623 -1.4712029 -1.1272252 -2.2328037 -1.05358 -404.41623 0 113900 -404.41623 -404.41623 -0.63879994 1.0049095 -0.49963037 -2.4216789 -404.41623 0 114000 -404.41623 -404.41623 0.14881883 -1.2599531 1.5970141 0.10939551 -404.41623 0 114100 -404.41623 -404.41623 -0.11772667 -0.36929432 0.027822776 -0.011708472 -404.41623 0 114200 -404.41623 -404.41623 -0.014062471 0.098754669 -0.085469925 -0.055472157 -404.41623 0 114300 -404.41623 -404.41623 -0.058175951 -0.061740576 -0.14730915 0.034521874 -404.41623 0 114400 -404.41623 -404.41623 0.054872932 0.036718581 0.034029708 0.093870506 -404.41623 0 114500 -404.41623 -404.41623 -0.0022197965 -0.0017075063 -0.0045546268 -0.00039725648 -404.41623 0 114600 -404.41623 -404.41623 -7.7549801e-07 6.4606301e-06 -5.8459923e-05 4.9672799e-05 -404.41623 0 114700 -404.41623 -404.41623 2.8346603e-05 1.5946187e-05 3.2402017e-05 3.6691605e-05 -404.41623 0 114800 -404.41623 -404.41623 -1.0736121e-07 -5.6351036e-07 -5.8309136e-07 8.2451808e-07 -404.41623 0 114900 -404.41623 -404.41623 -2.736629e-11 -2.2026593e-09 3.5511576e-09 -1.4305971e-09 -404.41623 0 114901 -404.41623 -404.41623 7.127243e-09 -7.300171e-09 -1.1695771e-08 4.0377671e-08 -404.41623 0 Loop time of 32.2327 on 1 procs for 1527 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.407341078 -404.416229749 -404.416229749 Force two-norm initial, final = 1.69328 3.71572e-11 Force max component initial, final = 1.55852 3.44867e-11 Final line search alpha, max atom move = 1 3.44867e-11 Iterations, force evaluations = 1527 3054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.131 | 28.131 | 28.131 | 0.0 | 87.28 Neigh | 1.1903 | 1.1903 | 1.1903 | 0.0 | 3.69 Comm | 0.98783 | 0.98783 | 0.98783 | 0.0 | 3.06 Output | 0.00078249 | 0.00078249 | 0.00078249 | 0.0 | 0.00 Modify | 0.0035489 | 0.0035489 | 0.0035489 | 0.0 | 0.01 Other | | 1.919 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7393 ave 7393 max 7393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43360 ave 43360 max 43360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43360 Ave neighs/atom = 373.793 Neighbor list builds = 164 Dangerous builds = 95 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 114901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114901 -404.22922 -404.22922 377.69813 -495.12258 -191.13884 1819.3558 -404.22922 0 115000 -404.23764 -404.23764 -10.873807 -21.039545 42.689762 -54.271637 -404.23764 0 115100 -404.23772 -404.23772 -0.00031537495 -0.033987185 4.5152814 -4.4822403 -404.23772 0 115200 -404.23773 -404.23773 -1.2496433 -1.6162432 -2.8765259 0.74383934 -404.23773 0 115300 -404.23773 -404.23773 0.14742134 -0.81049158 -1.0161083 2.2688639 -404.23773 0 115400 -404.23773 -404.23773 0.31241857 1.1814775 0.24545049 -0.48967226 -404.23773 0 115500 -404.23773 -404.23773 -0.020141612 -0.079065488 -0.60486224 0.62350289 -404.23773 0 115600 -404.23773 -404.23773 0.26112342 0.22532005 0.21509763 0.34295259 -404.23773 0 115700 -404.23773 -404.23773 0.011173399 0.0050157829 0.0071677984 0.021336616 -404.23773 0 115800 -404.23773 -404.23773 0.0075606689 -0.0018079207 0.0073801827 0.017109745 -404.23773 0 115900 -404.23773 -404.23773 -0.0012627268 -0.00085010127 -0.00196106 -0.00097701904 -404.23773 0 116000 -404.23773 -404.23773 3.7967324e-07 5.0265708e-07 5.8393248e-07 5.2430163e-08 -404.23773 0 116074 -404.23773 -404.23773 -1.3302405e-08 -8.6182646e-09 1.8828726e-08 -5.0117675e-08 -404.23773 0 Loop time of 24.9063 on 1 procs for 1173 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.229217297 -404.237728826 -404.237728826 Force two-norm initial, final = 1.69264 4.6915e-11 Force max component initial, final = 1.55478 4.28208e-11 Final line search alpha, max atom move = 1 4.28208e-11 Iterations, force evaluations = 1173 2346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.095 | 21.095 | 21.095 | 0.0 | 84.70 Neigh | 1.2579 | 1.2579 | 1.2579 | 0.0 | 5.05 Comm | 0.84716 | 0.84716 | 0.84716 | 0.0 | 3.40 Output | 0.00053811 | 0.00053811 | 0.00053811 | 0.0 | 0.00 Modify | 0.022956 | 0.022956 | 0.022956 | 0.0 | 0.09 Other | | 1.683 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7393 ave 7393 max 7393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 Neighbor list builds = 156 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 116074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116074 -404.06341 -404.06341 337.98556 -535.01786 -160.90086 1709.8754 -404.06341 0 116100 -404.07024 -404.07024 -49.962201 -94.181454 -245.29821 189.59306 -404.07024 0 116200 -404.07082 -404.07082 -9.5235325 1.7755925 -13.495555 -16.850635 -404.07082 0 116300 -404.07083 -404.07083 0.91788392 -2.8650818 1.4410342 4.1776994 -404.07083 0 116400 -404.07083 -404.07083 -0.083438169 1.1207553 0.98529124 -2.3563611 -404.07083 0 116500 -404.07083 -404.07083 7.2928306 4.3926693 11.230313 6.2555094 -404.07083 0 116600 -404.07083 -404.07083 0.63797498 0.10570331 0.52070121 1.2875204 -404.07083 0 116700 -404.07083 -404.07083 -0.98857741 -1.5942313 -1.676704 0.30520304 -404.07083 0 116800 -404.07083 -404.07083 -0.078779724 0.033502627 -0.22107184 -0.048769957 -404.07083 0 116900 -404.07083 -404.07083 -0.13635168 -0.17570905 -0.15609919 -0.077246788 -404.07083 0 117000 -404.07083 -404.07083 -0.026059899 -0.044204653 -0.017159808 -0.016815237 -404.07083 0 117055 -404.07083 -404.07083 0.001031921 0.00065487833 0.0079270981 -0.0054862133 -404.07083 0 Loop time of 20.7016 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 = -404.06340639 -404.070834338 -404.070834338 Force two-norm initial, final = 1.60526 9.28284e-06 Force max component initial, final = 1.46175 6.77862e-06 Final line search alpha, max atom move = 1 6.77862e-06 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.077 | 18.077 | 18.077 | 0.0 | 87.32 Neigh | 0.99527 | 0.99527 | 0.99527 | 0.0 | 4.81 Comm | 0.63504 | 0.63504 | 0.63504 | 0.0 | 3.07 Output | 0.00046635 | 0.00046635 | 0.00046635 | 0.0 | 0.00 Modify | 0.018543 | 0.018543 | 0.018543 | 0.0 | 0.09 Other | | 0.9751 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7403 ave 7403 max 7403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43310 ave 43310 max 43310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43310 Ave neighs/atom = 373.362 Neighbor list builds = 112 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 117055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117055 -403.91468 -403.91468 308.52219 -516.871 -113.53906 1555.9766 -403.91468 0 117100 -403.92048 -403.92048 -10.78069 68.703075 -89.044832 -12.000313 -403.92048 0 117200 -403.92068 -403.92068 -5.822903 16.587566 14.706885 -48.76316 -403.92068 0 117300 -403.92069 -403.92069 -0.37442209 -1.5640864 -4.9740042 5.4148243 -403.92069 0 117400 -403.92069 -403.92069 1.4417655 0.94155135 1.9173857 1.4663595 -403.92069 0 117500 -403.92069 -403.92069 -0.074644228 -0.05802983 -0.024356501 -0.14154635 -403.92069 0 117600 -403.92069 -403.92069 0.043481947 -0.02198324 -0.11800852 0.2704376 -403.92069 0 117700 -403.92069 -403.92069 -0.055077794 -0.03579272 -0.034117129 -0.095323534 -403.92069 0 117800 -403.92069 -403.92069 0.12718621 0.20551882 0.092695181 0.083344622 -403.92069 0 117900 -403.92069 -403.92069 -0.00046088656 -0.00049642481 -0.00012793749 -0.00075829738 -403.92069 0 118000 -403.92069 -403.92069 -4.0725685e-08 -5.238405e-08 -6.2027342e-08 -7.7656616e-09 -403.92069 0 118076 -403.92069 -403.92069 1.0744658e-08 1.4010191e-08 7.7330481e-09 1.0490733e-08 -403.92069 0 Loop time of 21.3788 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 = -403.914679323 -403.920693377 -403.920693377 Force two-norm initial, final = 1.46556 2.25495e-11 Force max component initial, final = 1.33062 1.19871e-11 Final line search alpha, max atom move = 1 1.19871e-11 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.514 | 18.514 | 18.514 | 0.0 | 86.60 Neigh | 0.66801 | 0.66801 | 0.66801 | 0.0 | 3.12 Comm | 0.67917 | 0.67917 | 0.67917 | 0.0 | 3.18 Output | 0.00051713 | 0.00051713 | 0.00051713 | 0.0 | 0.00 Modify | 0.0023742 | 0.0023742 | 0.0023742 | 0.0 | 0.01 Other | | 1.515 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7431 ave 7431 max 7431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43342 ave 43342 max 43342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43342 Ave neighs/atom = 373.638 Neighbor list builds = 98 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 118076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118076 -403.78647 -403.78647 267.93556 -469.97356 -82.740474 1356.5207 -403.78647 0 118100 -403.7906 -403.7906 52.984477 94.226935 14.684889 50.041606 -403.7906 0 118200 -403.79096 -403.79096 46.098715 29.564055 30.999043 77.733048 -403.79096 0 118300 -403.79097 -403.79097 2.118215 4.5258292 6.6145731 -4.7857572 -403.79097 0 118400 -403.79097 -403.79097 -3.1596298 -6.4514142 -3.349967 0.32249188 -403.79097 0 118500 -403.79097 -403.79097 0.11532983 0.065343709 0.0062966512 0.27434912 -403.79097 0 118600 -403.79097 -403.79097 0.049005676 0.093280052 -0.067877128 0.1216141 -403.79097 0 118693 -403.79097 -403.79097 0.0054067651 0.006201341 0.0069746468 0.0030443073 -403.79097 0 Loop time of 13.1911 on 1 procs for 617 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.786469466 -403.790971759 -403.790971759 Force two-norm initial, final = 1.28136 1.18522e-05 Force max component initial, final = 1.16039 5.96737e-06 Final line search alpha, max atom move = 1 5.96737e-06 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.184 | 11.184 | 11.184 | 0.0 | 84.79 Neigh | 0.73609 | 0.73609 | 0.73609 | 0.0 | 5.58 Comm | 0.45661 | 0.45661 | 0.45661 | 0.0 | 3.46 Output | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.00 Modify | 0.0014236 | 0.0014236 | 0.0014236 | 0.0 | 0.01 Other | | 0.8125 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7423 ave 7423 max 7423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43330 ave 43330 max 43330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43330 Ave neighs/atom = 373.534 Neighbor list builds = 91 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 : 118693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 118693 -403.68125 -403.68125 218.3532 -396.20541 -66.719824 1117.9848 -403.68125 0 118700 -403.68346 -403.68346 59.906104 45.86619 528.37895 -394.52683 -403.68346 0 118800 -403.68426 -403.68426 43.341426 73.018093 22.105328 34.900856 -403.68426 0 118900 -403.68428 -403.68428 1.0255392 1.876731 -3.6360808 4.8359675 -403.68428 0 119000 -403.68429 -403.68429 1.4051583 0.19131871 -1.6363801 5.6605361 -403.68429 0 119100 -403.68429 -403.68429 -0.33313681 0.15014347 -1.7209912 0.57143726 -403.68429 0 119200 -403.68429 -403.68429 0.10398492 0.13254992 0.1079473 0.071457529 -403.68429 0 119300 -403.68429 -403.68429 0.00068850913 -0.10362185 0.078022696 0.027664678 -403.68429 0 119400 -403.68429 -403.68429 -0.026333778 -0.028701259 0.059270434 -0.10957051 -403.68429 0 119500 -403.68429 -403.68429 -0.028520766 -0.068641144 0.023890411 -0.040811566 -403.68429 0 119600 -403.68429 -403.68429 -0.036723228 -0.046804202 -0.018076955 -0.045288526 -403.68429 0 119640 -403.68429 -403.68429 -0.031259646 -0.027163111 -0.056419546 -0.010196282 -403.68429 0 Loop time of 20.0414 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 = -403.681249591 -403.684286429 -403.684286429 Force two-norm initial, final = 1.05825 5.85813e-05 Force max component initial, final = 0.956588 4.82823e-05 Final line search alpha, max atom move = 1 4.82823e-05 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.398 | 17.398 | 17.398 | 0.0 | 86.81 Neigh | 1.0337 | 1.0337 | 1.0337 | 0.0 | 5.16 Comm | 0.5406 | 0.5406 | 0.5406 | 0.0 | 2.70 Output | 0.00049543 | 0.00049543 | 0.00049543 | 0.0 | 0.00 Modify | 0.042985 | 0.042985 | 0.042985 | 0.0 | 0.21 Other | | 1.025 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7424 ave 7424 max 7424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43326 ave 43326 max 43326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43326 Ave neighs/atom = 373.5 Neighbor list builds = 120 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 119640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 119640 -403.60069 -403.60069 158.38811 -315.82647 -51.781622 842.77242 -403.60069 0 119700 -403.6024 -403.6024 -28.134874 -27.073682 -36.512068 -20.818871 -403.6024 0 119800 -403.60245 -403.60245 2.1268816 4.9471123 5.443595 -4.0100626 -403.60245 0 119900 -403.60245 -403.60245 0.44816017 2.0829197 0.98422457 -1.7226638 -403.60245 0 120000 -403.60246 -403.60246 0.61117036 0.3587253 0.088276425 1.3865093 -403.60246 0 120100 -403.60246 -403.60246 -0.051231349 -0.059999718 -0.040815009 -0.05287932 -403.60246 0 120200 -403.60246 -403.60246 -0.0064398549 -0.017693322 -0.026345858 0.024719616 -403.60246 0 120300 -403.60246 -403.60246 -0.013429847 -0.051015324 3.1981418e-05 0.010693802 -403.60246 0 120400 -403.60246 -403.60246 4.2942244e-06 -2.1659493e-05 3.1269169e-05 3.2729973e-06 -403.60246 0 120500 -403.60246 -403.60246 -3.3885492e-09 8.9496215e-09 -8.8919172e-12 -1.9106377e-08 -403.60246 0 120600 -403.60246 -403.60246 4.0281791e-08 7.1622702e-08 2.6666143e-08 2.2556529e-08 -403.60246 0 120657 -403.60246 -403.60246 -1.1779782e-09 -4.0997276e-09 -3.5152186e-09 4.0810115e-09 -403.60246 0 Loop time of 21.5402 on 1 procs for 1017 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.600691551 -403.602455582 -403.602455582 Force two-norm initial, final = 0.803565 9.88336e-12 Force max component initial, final = 0.721261 3.50957e-12 Final line search alpha, max atom move = 1 3.50957e-12 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.386 | 18.386 | 18.386 | 0.0 | 85.36 Neigh | 1.0812 | 1.0812 | 1.0812 | 0.0 | 5.02 Comm | 0.63266 | 0.63266 | 0.63266 | 0.0 | 2.94 Output | 0.00049496 | 0.00049496 | 0.00049496 | 0.0 | 0.00 Modify | 0.022754 | 0.022754 | 0.022754 | 0.0 | 0.11 Other | | 1.417 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7424 ave 7424 max 7424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 Neighbor list builds = 128 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 120657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 120657 -403.5459 -403.5459 120.33606 -209.43883 -19.748383 590.19538 -403.5459 0 120700 -403.5467 -403.5467 -31.840039 14.990854 -73.493821 -37.017149 -403.5467 0 120800 -403.54674 -403.54674 -1.166319 -3.9791392 3.2793872 -2.7992049 -403.54674 0 120900 -403.54674 -403.54674 0.89828438 2.6328243 2.0934865 -2.0314576 -403.54674 0 121000 -403.54674 -403.54674 0.30709478 0.77705429 0.05702687 0.087203167 -403.54674 0 121100 -403.54674 -403.54674 -0.020530363 -0.13950876 -0.046834697 0.12475237 -403.54674 0 121200 -403.54674 -403.54674 -0.2462341 -0.29600865 -0.24201508 -0.20067858 -403.54674 0 121300 -403.54674 -403.54674 0.0049563186 0.0371953 0.022019008 -0.044345352 -403.54674 0 121400 -403.54674 -403.54674 -8.2124918e-05 0.0037224182 0.00027190886 -0.0042407019 -403.54674 0 121500 -403.54674 -403.54674 -1.2156989e-07 4.7791934e-07 7.4848441e-08 -9.1747746e-07 -403.54674 0 121600 -403.54674 -403.54674 -7.46209e-09 -1.3415917e-10 -1.251422e-08 -9.7378907e-09 -403.54674 0 121626 -403.54674 -403.54674 -2.1899168e-08 -1.226763e-08 -6.5839247e-08 1.2409372e-08 -403.54674 0 Loop time of 19.9704 on 1 procs for 969 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.545897216 -403.546738562 -403.546738562 Force two-norm initial, final = 0.557845 6.11207e-11 Force max component initial, final = 0.505182 5.63604e-11 Final line search alpha, max atom move = 1 5.63604e-11 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.484 | 17.484 | 17.484 | 0.0 | 87.55 Neigh | 0.67745 | 0.67745 | 0.67745 | 0.0 | 3.39 Comm | 0.44151 | 0.44151 | 0.44151 | 0.0 | 2.21 Output | 0.00052309 | 0.00052309 | 0.00052309 | 0.0 | 0.00 Modify | 0.0022607 | 0.0022607 | 0.0022607 | 0.0 | 0.01 Other | | 1.365 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 Neighbor list builds = 58 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 121626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 121626 -403.51766 -403.51766 52.98791 -111.38411 -14.887464 285.2353 -403.51766 0 121700 -403.51788 -403.51788 -5.5992472 -4.4816364 -9.5413681 -2.7747371 -403.51788 0 121800 -403.51789 -403.51789 -0.96071181 -0.81055649 0.3203986 -2.3919775 -403.51789 0 121900 -403.51789 -403.51789 -0.085720632 0.36721322 -0.69309708 0.068721967 -403.51789 0 122000 -403.51789 -403.51789 -0.28443995 0.2048369 -0.31450132 -0.74365545 -403.51789 0 122100 -403.51789 -403.51789 -0.026719773 -0.072364813 -0.037902018 0.030107513 -403.51789 0 122200 -403.51789 -403.51789 0.10859986 0.027155288 0.098688962 0.19995534 -403.51789 0 122300 -403.51789 -403.51789 -0.036408071 0.0042773652 0.05546664 -0.16896822 -403.51789 0 122400 -403.51789 -403.51789 0.022360017 0.014621294 0.041005048 0.011453711 -403.51789 0 122500 -403.51789 -403.51789 -0.0048169231 0.0025993975 -0.021635351 0.0045851846 -403.51789 0 122600 -403.51789 -403.51789 0.00013209628 -0.0046195169 0.0095804479 -0.0045646421 -403.51789 0 122700 -403.51789 -403.51789 -0.00033131194 0.00038923124 -0.0010761338 -0.00030703322 -403.51789 0 122800 -403.51789 -403.51789 -6.3993832e-08 -5.8548886e-08 -1.0048578e-07 -3.2946833e-08 -403.51789 0 122832 -403.51789 -403.51789 1.4829965e-08 1.7721996e-07 -1.4029096e-07 7.5608961e-09 -403.51789 0 Loop time of 24.3624 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 = -403.51765974 -403.517887058 -403.517887058 Force two-norm initial, final = 0.2744 3.0065e-10 Force max component initial, final = 0.244179 1.51725e-10 Final line search alpha, max atom move = 1 1.51725e-10 Iterations, force evaluations = 1206 2412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.78 | 21.78 | 21.78 | 0.0 | 89.40 Neigh | 0.18572 | 0.18572 | 0.18572 | 0.0 | 0.76 Comm | 0.66953 | 0.66953 | 0.66953 | 0.0 | 2.75 Output | 0.00060463 | 0.00060463 | 0.00060463 | 0.0 | 0.00 Modify | 0.039554 | 0.039554 | 0.039554 | 0.0 | 0.16 Other | | 1.687 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 Neighbor list builds = 19 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 : 122832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 122832 -403.51646 -403.51646 8.9734527 9.1366402 -8.162228 25.945946 -403.51646 0 122900 -403.51647 -403.51647 -0.68128142 -3.1954136 2.3609785 -1.2094091 -403.51647 0 123000 -403.51647 -403.51647 -0.066808242 0.20376193 -0.37216566 -0.032020997 -403.51647 0 123100 -403.51647 -403.51647 0.37906781 0.13487099 0.2833241 0.71900833 -403.51647 0 123200 -403.51647 -403.51647 -0.042562669 -0.14876173 -0.0087661207 0.029839843 -403.51647 0 123300 -403.51647 -403.51647 -0.00067950722 -0.0014301895 -0.00098546977 0.00037713756 -403.51647 0 123336 -403.51647 -403.51647 -0.00047247215 -0.00067465234 -0.0021177462 0.0013749821 -403.51647 0 Loop time of 10.1465 on 1 procs for 504 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.51645761 -403.51647275 -403.51647275 Force two-norm initial, final = 0.0321862 2.25537e-06 Force max component initial, final = 0.0222126 1.81305e-06 Final line search alpha, max atom move = 1 1.81305e-06 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1634 | 9.1634 | 9.1634 | 0.0 | 90.31 Neigh | 0.011273 | 0.011273 | 0.011273 | 0.0 | 0.11 Comm | 0.28708 | 0.28708 | 0.28708 | 0.0 | 2.83 Output | 0.00028777 | 0.00028777 | 0.00028777 | 0.0 | 0.00 Modify | 0.037785 | 0.037785 | 0.037785 | 0.0 | 0.37 Other | | 0.6467 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43264 ave 43264 max 43264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43264 Ave neighs/atom = 372.966 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 : 123336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123336 -403.54212 -403.54212 -61.253977 94.556248 -0.41638092 -277.9018 -403.54212 0 123400 -403.54231 -403.54231 -8.1185664 -2.0489225 -8.727474 -13.579303 -403.54231 0 123500 -403.54232 -403.54232 5.617539 5.4572907 5.7104102 5.6849162 -403.54232 0 123600 -403.54232 -403.54232 -0.13426903 -0.32102982 -1.6634213 1.581644 -403.54232 0 123700 -403.54232 -403.54232 0.13573629 -0.39619008 0.48244449 0.32095447 -403.54232 0 123796 -403.54232 -403.54232 0.01542478 0.061633001 0.046474008 -0.061832669 -403.54232 0 Loop time of 9.90136 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 = -403.542122891 -403.542323284 -403.542323284 Force two-norm initial, final = 0.261716 9.08387e-05 Force max component initial, final = 0.237917 5.29368e-05 Final line search alpha, max atom move = 1 5.29368e-05 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2769 | 8.2769 | 8.2769 | 0.0 | 83.59 Neigh | 0.61214 | 0.61214 | 0.61214 | 0.0 | 6.18 Comm | 0.29506 | 0.29506 | 0.29506 | 0.0 | 2.98 Output | 0.00018692 | 0.00018692 | 0.00018692 | 0.0 | 0.00 Modify | 0.0010242 | 0.0010242 | 0.0010242 | 0.0 | 0.01 Other | | 0.7161 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43280 ave 43280 max 43280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43280 Ave neighs/atom = 373.103 Neighbor list builds = 76 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 123796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 123796 -403.59465 -403.59465 -109.55356 195.61261 18.478249 -542.75153 -403.59465 0 123800 -403.59512 -403.59512 118.50512 69.893212 311.27608 -25.653938 -403.59512 0 123900 -403.59538 -403.59538 -23.355096 -60.01618 -17.907824 7.8587173 -403.59538 0 124000 -403.59539 -403.59539 -2.7755648 -1.826398 -5.2794 -1.2208962 -403.59539 0 124100 -403.59539 -403.59539 0.18559202 0.094050997 0.95983795 -0.4971129 -403.59539 0 124200 -403.5954 -403.5954 0.72704346 1.2097934 -0.0046498799 0.97598692 -403.5954 0 124300 -403.5954 -403.5954 -0.053007732 -0.10134716 -0.14741088 0.089734851 -403.5954 0 124400 -403.5954 -403.5954 -0.053921401 -0.065223287 -0.015806922 -0.080733995 -403.5954 0 124500 -403.5954 -403.5954 -0.0031881941 0.037679429 -0.065622399 0.018378387 -403.5954 0 124600 -403.5954 -403.5954 0.00037326768 0.00050305705 0.00028297374 0.00033377225 -403.5954 0 124700 -403.5954 -403.5954 -9.3566598e-08 -8.1046353e-08 -1.3499984e-07 -6.4653604e-08 -403.5954 0 124795 -403.5954 -403.5954 3.3410325e-09 -1.8104533e-09 7.9375081e-09 3.8960427e-09 -403.5954 0 Loop time of 20.829 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 = -403.594646199 -403.595395068 -403.595395068 Force two-norm initial, final = 0.513969 1.018e-11 Force max component initial, final = 0.464631 6.79447e-12 Final line search alpha, max atom move = 1 6.79447e-12 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.983 | 17.983 | 17.983 | 0.0 | 86.34 Neigh | 0.76291 | 0.76291 | 0.76291 | 0.0 | 3.66 Comm | 0.56552 | 0.56552 | 0.56552 | 0.0 | 2.72 Output | 0.0005219 | 0.0005219 | 0.0005219 | 0.0 | 0.00 Modify | 0.002358 | 0.002358 | 0.002358 | 0.0 | 0.01 Other | | 1.514 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43280 ave 43280 max 43280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43280 Ave neighs/atom = 373.103 Neighbor list builds = 90 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 124795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 124795 -403.67316 -403.67316 -160.66364 291.00072 35.614701 -808.60635 -403.67316 0 124800 -403.67424 -403.67424 -210.92051 -148.07374 -153.94201 -330.74577 -403.67424 0 124900 -403.67476 -403.67476 -18.863858 -16.786259 -17.470931 -22.334385 -403.67476 0 125000 -403.67479 -403.67479 6.5930384 -4.1102545 8.219697 15.669673 -403.67479 0 125100 -403.6748 -403.6748 1.0659641 -2.1509586 3.9522834 1.3965674 -403.6748 0 125200 -403.6748 -403.6748 0.18704654 -2.7908893 -0.18950215 3.541531 -403.6748 0 125300 -403.6748 -403.6748 -0.34383119 -0.40238659 -0.44805435 -0.18105264 -403.6748 0 125400 -403.6748 -403.6748 -0.7608865 -1.1087561 -1.1101247 -0.063778781 -403.6748 0 125500 -403.6748 -403.6748 -0.2495176 -0.24209725 0.13693846 -0.64339401 -403.6748 0 125600 -403.6748 -403.6748 0.003270778 -0.084372048 0.10933004 -0.015145656 -403.6748 0 125700 -403.6748 -403.6748 0.011482351 0.024313476 0.023817339 -0.013683762 -403.6748 0 125800 -403.6748 -403.6748 -0.0019894739 -0.0084038239 -0.0050305797 0.0074659819 -403.6748 0 125900 -403.6748 -403.6748 -1.3247424e-05 0.0028767603 0.0068974152 -0.0098139178 -403.6748 0 126000 -403.6748 -403.6748 2.382611e-08 2.3928067e-06 -1.7859991e-06 -5.3532925e-07 -403.6748 0 126100 -403.6748 -403.6748 3.5292864e-09 1.5108136e-08 3.1778156e-09 -7.6980923e-09 -403.6748 0 126200 -403.6748 -403.6748 2.2990167e-09 -5.1407819e-10 5.0689507e-09 2.3421777e-09 -403.6748 0 126205 -403.6748 -403.6748 -2.6812163e-09 -8.9703155e-09 7.6928332e-11 8.4973844e-10 -403.6748 0 Loop time of 29.6214 on 1 procs for 1410 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.673157324 -403.674795895 -403.674795895 Force two-norm initial, final = 0.765334 7.96127e-12 Force max component initial, final = 0.692139 7.6762e-12 Final line search alpha, max atom move = 1 7.6762e-12 Iterations, force evaluations = 1410 2820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.557 | 25.557 | 25.557 | 0.0 | 86.28 Neigh | 1.3089 | 1.3089 | 1.3089 | 0.0 | 4.42 Comm | 0.89252 | 0.89252 | 0.89252 | 0.0 | 3.01 Output | 0.021175 | 0.021175 | 0.021175 | 0.0 | 0.07 Modify | 0.019526 | 0.019526 | 0.019526 | 0.0 | 0.07 Other | | 1.822 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7432 ave 7432 max 7432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43276 ave 43276 max 43276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43276 Ave neighs/atom = 373.069 Neighbor list builds = 154 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 126205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126205 -403.77639 -403.77639 -204.45174 371.34124 57.918058 -1042.6145 -403.77639 0 126300 -403.77913 -403.77913 2.2121362 12.433858 -31.139423 25.341974 -403.77913 0 126400 -403.77918 -403.77918 -18.480242 -41.079371 -4.9642798 -9.3970744 -403.77918 0 126500 -403.77918 -403.77918 1.5282588 2.5877567 2.7526048 -0.75558508 -403.77918 0 126600 -403.77919 -403.77919 2.4049312 1.1534021 4.5944991 1.4668925 -403.77919 0 126700 -403.77919 -403.77919 0.073843534 0.11079254 0.085331235 0.025406827 -403.77919 0 126792 -403.77919 -403.77919 -0.004634719 -0.045162761 -0.09751527 0.12877387 -403.77919 0 Loop time of 12.9395 on 1 procs for 587 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.776385552 -403.779185189 -403.779185189 Force two-norm initial, final = 0.986876 0.00016538 Force max component initial, final = 0.892294 0.000110217 Final line search alpha, max atom move = 1 0.000110217 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.658 | 10.658 | 10.658 | 0.0 | 82.37 Neigh | 1.1135 | 1.1135 | 1.1135 | 0.0 | 8.61 Comm | 0.29158 | 0.29158 | 0.29158 | 0.0 | 2.25 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.00 Modify | 0.0013158 | 0.0013158 | 0.0013158 | 0.0 | 0.01 Other | | 0.8747 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7440 ave 7440 max 7440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43264 ave 43264 max 43264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43264 Ave neighs/atom = 372.966 Neighbor list builds = 136 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 : 126792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 126792 -403.90282 -403.90282 -247.32166 437.36454 82.777887 -1262.1074 -403.90282 0 126800 -403.90567 -403.90567 24.729524 -33.076005 160.47163 -53.207057 -403.90567 0 126900 -403.90695 -403.90695 -7.9972089 -1.5057785 -16.331858 -6.1539906 -403.90695 0 127000 -403.90698 -403.90698 -2.4357701 -1.0213111 7.2766977 -13.562697 -403.90698 0 127100 -403.90699 -403.90699 -1.6120013 -1.5329121 -1.6291871 -1.6739048 -403.90699 0 127200 -403.90699 -403.90699 -0.12523038 -0.30726323 -0.27866573 0.21023781 -403.90699 0 127209 -403.90699 -403.90699 0.090385299 0.18883223 0.16278971 -0.080466053 -403.90699 0 Loop time of 9.12636 on 1 procs for 417 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.902823772 -403.906986961 -403.906986961 Force two-norm initial, final = 1.19178 0.000269109 Force max component initial, final = 1.07991 0.000161503 Final line search alpha, max atom move = 1 0.000161503 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8511 | 7.8511 | 7.8511 | 0.0 | 86.03 Neigh | 0.62928 | 0.62928 | 0.62928 | 0.0 | 6.90 Comm | 0.29275 | 0.29275 | 0.29275 | 0.0 | 3.21 Output | 0.00024891 | 0.00024891 | 0.00024891 | 0.0 | 0.00 Modify | 0.0010037 | 0.0010037 | 0.0010037 | 0.0 | 0.01 Other | | 0.352 | | | 3.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43244 ave 43244 max 43244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43244 Ave neighs/atom = 372.793 Neighbor list builds = 86 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 127209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 127209 -404.05012 -404.05012 -296.67538 459.32984 109.47434 -1458.8303 -404.05012 0 127300 -404.0556 -404.0556 -23.703501 7.0375297 -70.95698 -7.1910529 -404.0556 0 127400 -404.05573 -404.05573 19.317441 24.707371 13.129946 20.115007 -404.05573 0 127500 -404.05575 -404.05575 0.20866931 -0.79259673 2.6398312 -1.2212265 -404.05575 0 127600 -404.05575 -404.05575 1.4763364 2.2117308 5.4068605 -3.189582 -404.05575 0 127700 -404.05576 -404.05576 -2.5600628 -6.3772934 -1.1789934 -0.12390165 -404.05576 0 127800 -404.05576 -404.05576 0.66784661 0.30107777 0.83848496 0.86397709 -404.05576 0 127900 -404.05576 -404.05576 -0.15997471 -0.026861649 0.0179231 -0.47098558 -404.05576 0 128000 -404.05576 -404.05576 -0.0075816436 -0.028558477 -0.010575872 0.016389419 -404.05576 0 128100 -404.05576 -404.05576 -0.0010404149 -0.0035525711 0.0014441231 -0.0010127967 -404.05576 0 128200 -404.05576 -404.05576 -5.2058481e-05 -6.0830715e-05 4.5342251e-05 -0.00014068698 -404.05576 0 128300 -404.05576 -404.05576 -1.3903106e-05 -1.267177e-05 -1.3493548e-05 -1.5544002e-05 -404.05576 0 128400 -404.05576 -404.05576 2.3708591e-08 9.3350279e-09 4.6304789e-08 1.5485957e-08 -404.05576 0 128500 -404.05576 -404.05576 -2.2521908e-09 -5.4588984e-09 -5.9176393e-09 4.6199652e-09 -404.05576 0 128600 -404.05576 -404.05576 2.456306e-09 -5.4393234e-09 -1.5233091e-09 1.433155e-08 -404.05576 0 128656 -404.05576 -404.05576 1.6430356e-09 2.042703e-09 1.5531476e-09 1.3332561e-09 -404.05576 0 Loop time of 30.1835 on 1 procs for 1447 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.05011851 -404.055756474 -404.055756474 Force two-norm initial, final = 1.36595 2.96253e-12 Force max component initial, final = 1.24792 1.74652e-12 Final line search alpha, max atom move = 1 1.74652e-12 Iterations, force evaluations = 1447 2894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.302 | 26.302 | 26.302 | 0.0 | 87.14 Neigh | 1.1655 | 1.1655 | 1.1655 | 0.0 | 3.86 Comm | 0.82409 | 0.82409 | 0.82409 | 0.0 | 2.73 Output | 0.00072622 | 0.00072622 | 0.00072622 | 0.0 | 0.00 Modify | 0.0033436 | 0.0033436 | 0.0033436 | 0.0 | 0.01 Other | | 1.888 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7403 ave 7403 max 7403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43232 ave 43232 max 43232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43232 Ave neighs/atom = 372.69 Neighbor list builds = 148 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 128656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 128656 -404.21508 -404.21508 -317.75595 483.17931 145.43628 -1581.8834 -404.21508 0 128700 -404.22146 -404.22146 0.58477317 -39.36692 -99.391691 140.51293 -404.22146 0 128800 -404.22189 -404.22189 10.371914 -20.38579 -28.814532 80.316062 -404.22189 0 128900 -404.22197 -404.22197 -9.9302195 -27.730365 0.85236747 -2.9126607 -404.22197 0 129000 -404.22197 -404.22197 -0.71856132 4.3180934 -2.228429 -4.2453483 -404.22197 0 129100 -404.22198 -404.22198 -0.33912556 -0.88826188 -0.75901961 0.6299048 -404.22198 0 129200 -404.22198 -404.22198 0.62119553 -0.50220511 1.4853817 0.88041 -404.22198 0 129300 -404.22198 -404.22198 -0.18195495 0.019455394 0.060996834 -0.62631708 -404.22198 0 129400 -404.22198 -404.22198 -0.012656952 -0.03478991 -0.055180396 0.051999449 -404.22198 0 129466 -404.22198 -404.22198 -0.001575446 -0.054215061 -0.059673848 0.10916257 -404.22198 0 Loop time of 18.3441 on 1 procs for 810 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.215083152 -404.22197569 -404.22197569 Force two-norm initial, final = 1.48104 0.000121246 Force max component initial, final = 1.35278 9.33683e-05 Final line search alpha, max atom move = 1 9.33683e-05 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.52 | 14.52 | 14.52 | 0.0 | 79.15 Neigh | 1.9982 | 1.9982 | 1.9982 | 0.0 | 10.89 Comm | 0.56237 | 0.56237 | 0.56237 | 0.0 | 3.07 Output | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 0.00 Modify | 0.0019343 | 0.0019343 | 0.0019343 | 0.0 | 0.01 Other | | 1.262 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7403 ave 7403 max 7403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43256 ave 43256 max 43256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43256 Ave neighs/atom = 372.897 Neighbor list builds = 244 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 : 129466 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 129466 -404.39261 -404.39261 -337.36663 464.88421 186.10793 -1663.092 -404.39261 0 129500 -404.39965 -404.39965 50.076951 177.52017 20.854496 -48.143813 -404.39965 0 129600 -404.40034 -404.40034 9.8745607 67.190933 24.160357 -61.727608 -404.40034 0 129700 -404.40047 -404.40047 2.9620215 4.0297392 1.3182609 3.5380643 -404.40047 0 129800 -404.40047 -404.40047 -0.076537304 2.0646782 -1.0788341 -1.215456 -404.40047 0 129900 -404.40047 -404.40047 1.2582738 0.94744032 4.0567769 -1.2293958 -404.40047 0 130000 -404.40048 -404.40048 0.60095078 1.1526833 1.6752916 -1.0251226 -404.40048 0 130100 -404.40048 -404.40048 -0.16623446 0.32834134 -0.88384669 0.056801967 -404.40048 0 130200 -404.40048 -404.40048 0.063984736 0.34489296 0.13052892 -0.28346767 -404.40048 0 130258 -404.40048 -404.40048 -0.1508839 -0.16614733 -0.18626208 -0.10024228 -404.40048 0 Loop time of 17.8344 on 1 procs for 792 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.392606529 -404.400475277 -404.400475277 Force two-norm initial, final = 1.55095 0.000234741 Force max component initial, final = 1.42175 0.000159183 Final line search alpha, max atom move = 1 0.000159183 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.274 | 14.274 | 14.274 | 0.0 | 80.04 Neigh | 1.8333 | 1.8333 | 1.8333 | 0.0 | 10.28 Comm | 0.66456 | 0.66456 | 0.66456 | 0.0 | 3.73 Output | 0.00040793 | 0.00040793 | 0.00040793 | 0.0 | 0.00 Modify | 0.022265 | 0.022265 | 0.022265 | 0.0 | 0.12 Other | | 1.04 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7403 ave 7403 max 7403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43280 ave 43280 max 43280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43280 Ave neighs/atom = 373.103 Neighbor list builds = 228 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 : 130258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 130258 -404.57605 -404.57605 -334.46756 435.15736 239.74208 -1678.3021 -404.57605 0 130300 -404.58384 -404.58384 22.070298 16.943996 25.10645 24.160448 -404.58384 0 130400 -404.58436 -404.58436 22.109174 3.9192378 33.909775 28.498511 -404.58436 0 130500 -404.58439 -404.58439 1.3337121 4.6928237 -0.16112347 -0.53056385 -404.58439 0 130600 -404.58439 -404.58439 -3.562091 -3.4593588 -3.5709311 -3.6559833 -404.58439 0 130700 -404.58439 -404.58439 -0.31977983 2.9392968 -4.5351677 0.63653136 -404.58439 0 130800 -404.58439 -404.58439 -0.16320381 0.2422495 0.18537798 -0.91723891 -404.58439 0 130900 -404.58439 -404.58439 -0.37022365 -0.98482059 -0.26044663 0.13459629 -404.58439 0 131000 -404.58439 -404.58439 -0.021888547 0.0075296812 0.011678072 -0.084873395 -404.58439 0 131100 -404.58439 -404.58439 6.5439808e-05 7.6678573e-05 5.6018381e-05 6.3622468e-05 -404.58439 0 131200 -404.58439 -404.58439 2.827331e-08 -4.7924095e-07 1.0906512e-08 5.5315437e-07 -404.58439 0 131300 -404.58439 -404.58439 1.1074294e-08 5.6498824e-08 -2.8735424e-08 5.4594821e-09 -404.58439 0 131385 -404.58439 -404.58439 2.2319116e-10 -3.9692776e-09 -4.3784775e-09 9.0173286e-09 -404.58439 0 Loop time of 23.5064 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 = -404.576049234 -404.58438802 -404.58438802 Force two-norm initial, final = 1.56436 9.4995e-12 Force max component initial, final = 1.43426 7.70792e-12 Final line search alpha, max atom move = 1 7.70792e-12 Iterations, force evaluations = 1127 2254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.337 | 20.337 | 20.337 | 0.0 | 86.52 Neigh | 0.92206 | 0.92206 | 0.92206 | 0.0 | 3.92 Comm | 0.84274 | 0.84274 | 0.84274 | 0.0 | 3.59 Output | 0.00055122 | 0.00055122 | 0.00055122 | 0.0 | 0.00 Modify | 0.0025647 | 0.0025647 | 0.0025647 | 0.0 | 0.01 Other | | 1.402 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7385 ave 7385 max 7385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43328 ave 43328 max 43328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43328 Ave neighs/atom = 373.517 Neighbor list builds = 118 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 131385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 131385 -404.7577 -404.7577 -329.96299 349.30469 299.45805 -1638.6517 -404.7577 0 131400 -404.76439 -404.76439 15.776259 -16.61219 -78.505792 142.44676 -404.76439 0 131500 -404.76573 -404.76573 -37.717735 -47.281976 -54.283736 -11.587493 -404.76573 0 131600 -404.76578 -404.76578 0.25944659 7.3961467 -0.79707221 -5.8207348 -404.76578 0 131700 -404.76578 -404.76578 -0.52427883 -1.3596415 0.60145937 -0.81465435 -404.76578 0 131800 -404.76578 -404.76578 -0.1853489 -0.13079508 0.34633121 -0.77158283 -404.76578 0 131900 -404.76578 -404.76578 -0.045717248 0.019406912 0.0240379 -0.18059656 -404.76578 0 132000 -404.76578 -404.76578 -0.010078235 0.0022957063 0.026281995 -0.058812407 -404.76578 0 132100 -404.76578 -404.76578 0.040139229 0.055833463 0.023040075 0.041544151 -404.76578 0 132200 -404.76578 -404.76578 0.020701615 0.034708505 0.011322268 0.016074073 -404.76578 0 132300 -404.76578 -404.76578 0.0099930509 0.011054276 0.0063823099 0.012542566 -404.76578 0 132400 -404.76578 -404.76578 0.019505408 0.012461227 0.025563613 0.020491383 -404.76578 0 132463 -404.76578 -404.76578 -0.00022839477 -0.0030640944 0.0018099891 0.00056892096 -404.76578 0 Loop time of 22.7974 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 = -404.757695573 -404.765782236 -404.765782236 Force two-norm initial, final = 1.52187 1.58142e-05 Force max component initial, final = 1.39992 3.90751e-06 Final line search alpha, max atom move = 1 3.90751e-06 Iterations, force evaluations = 1078 2156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.533 | 19.533 | 19.533 | 0.0 | 85.68 Neigh | 1.2104 | 1.2104 | 1.2104 | 0.0 | 5.31 Comm | 0.67816 | 0.67816 | 0.67816 | 0.0 | 2.97 Output | 0.00058126 | 0.00058126 | 0.00058126 | 0.0 | 0.00 Modify | 0.0024459 | 0.0024459 | 0.0024459 | 0.0 | 0.01 Other | | 1.373 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7395 ave 7395 max 7395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43384 ave 43384 max 43384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43384 Ave neighs/atom = 374 Neighbor list builds = 134 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 132463 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 132463 -404.92838 -404.92838 -310.09411 213.19512 367.56908 -1511.0465 -404.92838 0 132500 -404.93472 -404.93472 -92.979567 -27.274598 -203.99 -47.674107 -404.93472 0 132600 -404.93541 -404.93541 -19.767974 -5.5811286 -52.603309 -1.1194834 -404.93541 0 132700 -404.93545 -404.93545 6.1963556 5.338397 4.9648866 8.2857832 -404.93545 0 132800 -404.93545 -404.93545 1.4818471 2.5128684 -0.099993684 2.0326666 -404.93545 0 132900 -404.93545 -404.93545 1.419796 1.8816532 1.7375708 0.64016395 -404.93545 0 133000 -404.93545 -404.93545 0.062441552 0.16228988 0.048302982 -0.023268205 -404.93545 0 133100 -404.93545 -404.93545 -0.032778375 0.0060656252 0.0022640078 -0.10666476 -404.93545 0 133200 -404.93545 -404.93545 -0.01971868 0.0063719642 -0.030640517 -0.034887488 -404.93545 0 133300 -404.93545 -404.93545 -0.0040453873 -0.0068846645 -0.0076480101 0.0023965127 -404.93545 0 133348 -404.93545 -404.93545 -0.00082910071 -0.0025747878 0.00024756216 -0.00016007647 -404.93545 0 Loop time of 18.7272 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 = -404.928378046 -404.935453702 -404.935453702 Force two-norm initial, final = 1.40436 2.66955e-06 Force max component initial, final = 1.29052 2.19807e-06 Final line search alpha, max atom move = 1 2.19807e-06 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.071 | 16.071 | 16.071 | 0.0 | 85.82 Neigh | 0.87484 | 0.87484 | 0.87484 | 0.0 | 4.67 Comm | 0.46863 | 0.46863 | 0.46863 | 0.0 | 2.50 Output | 0.037197 | 0.037197 | 0.037197 | 0.0 | 0.20 Modify | 0.018412 | 0.018412 | 0.018412 | 0.0 | 0.10 Other | | 1.257 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7396 ave 7396 max 7396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43388 ave 43388 max 43388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43388 Ave neighs/atom = 374.034 Neighbor list builds = 110 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 133348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133348 -405.07824 -405.07824 -279.77878 32.534851 437.87633 -1309.7475 -405.07824 0 133400 -405.08333 -405.08333 108.22504 160.04025 44.689678 119.9452 -405.08333 0 133500 -405.08366 -405.08366 -4.2791282 -7.5019389 -2.3369749 -2.9984706 -405.08366 0 133600 -405.08367 -405.08367 -0.5900848 -3.8578024 1.7191878 0.36836016 -405.08367 0 133700 -405.08367 -405.08367 2.5856603 6.0738167 2.0548876 -0.37172345 -405.08367 0 133800 -405.08367 -405.08367 0.23009334 0.277705 0.23294592 0.17962911 -405.08367 0 133900 -405.08367 -405.08367 3.1286883e-05 -0.004963227 -0.0061288067 0.011185894 -405.08367 0 133995 -405.08367 -405.08367 -0.00076540307 -0.0023411693 -0.0037379951 0.0037829552 -405.08367 0 Loop time of 13.9602 on 1 procs for 647 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.078235491 -405.083673788 -405.083673788 Force two-norm initial, final = 1.23475 4.97779e-06 Force max component initial, final = 1.1183 3.23075e-06 Final line search alpha, max atom move = 1 3.23075e-06 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.569 | 11.569 | 11.569 | 0.0 | 82.87 Neigh | 0.95005 | 0.95005 | 0.95005 | 0.0 | 6.81 Comm | 0.56307 | 0.56307 | 0.56307 | 0.0 | 4.03 Output | 0.020698 | 0.020698 | 0.020698 | 0.0 | 0.15 Modify | 0.0381 | 0.0381 | 0.0381 | 0.0 | 0.27 Other | | 0.8188 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7397 ave 7397 max 7397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43392 ave 43392 max 43392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43392 Ave neighs/atom = 374.069 Neighbor list builds = 116 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 : 133995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 133995 -405.19802 -405.19802 -212.0963 -144.11171 513.22505 -1005.4022 -405.19802 0 134000 -405.2002 -405.2002 -80.80657 -280.06273 22.828021 14.815 -405.2002 0 134100 -405.20141 -405.20141 17.472079 13.598428 33.735117 5.0826932 -405.20141 0 134200 -405.20149 -405.20149 -0.068910565 -8.9024406 -8.1483902 16.844099 -405.20149 0 134300 -405.20149 -405.20149 -3.0217129 0.96280989 -3.6795609 -6.3483877 -405.20149 0 134400 -405.20149 -405.20149 -1.932012 -0.67553055 -0.081633761 -5.0388716 -405.20149 0 134500 -405.20149 -405.20149 -0.03536324 -1.0899387 -0.25186671 1.2357157 -405.20149 0 134600 -405.20149 -405.20149 -0.063780595 0.020746549 -0.150381 -0.06170733 -405.20149 0 134700 -405.20149 -405.20149 -0.0018107516 0.0083895208 -0.0097190183 -0.0041027573 -405.20149 0 134800 -405.20149 -405.20149 -0.037036401 -0.051128869 -0.015400714 -0.044579619 -405.20149 0 134801 -405.20149 -405.20149 0.0043944589 0.0063902791 0.019015872 -0.012222774 -405.20149 0 Loop time of 17.4935 on 1 procs for 806 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.198023004 -405.201493451 -405.201493451 Force two-norm initial, final = 1.01389 2.15526e-05 Force max component initial, final = 0.858235 1.62257e-05 Final line search alpha, max atom move = 1 1.62257e-05 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.813 | 14.813 | 14.813 | 0.0 | 84.68 Neigh | 1.254 | 1.254 | 1.254 | 0.0 | 7.17 Comm | 0.397 | 0.397 | 0.397 | 0.0 | 2.27 Output | 0.00046492 | 0.00046492 | 0.00046492 | 0.0 | 0.00 Modify | 0.0019164 | 0.0019164 | 0.0019164 | 0.0 | 0.01 Other | | 1.027 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7388 ave 7388 max 7388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43376 ave 43376 max 43376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43376 Ave neighs/atom = 373.931 Neighbor list builds = 151 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 : 134801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 134801 -405.2811 -405.2811 -148.77146 -327.57999 554.0332 -672.76759 -405.2811 0 134900 -405.2828 -405.2828 15.539327 24.333262 3.8954076 18.38931 -405.2828 0 135000 -405.28285 -405.28285 -2.9544963 -8.3271554 -3.0924907 2.5561571 -405.28285 0 135100 -405.28285 -405.28285 -1.3767494 -2.8510193 -4.6737612 3.3945324 -405.28285 0 135200 -405.28285 -405.28285 -1.0108328 -1.2437636 -3.4802477 1.6915128 -405.28285 0 135300 -405.28285 -405.28285 -0.56007673 -1.0901668 0.24341869 -0.83348206 -405.28285 0 135400 -405.28285 -405.28285 0.0028860465 0.037017661 0.022141196 -0.050500718 -405.28285 0 135500 -405.28285 -405.28285 0.0026063938 0.0028384846 0.0031579375 0.0018227593 -405.28285 0 135600 -405.28285 -405.28285 5.4581301e-09 -3.9981658e-08 -7.7643804e-09 6.4120429e-08 -405.28285 0 135628 -405.28285 -405.28285 -1.2173993e-08 6.6516905e-08 7.1712278e-08 -1.7475116e-07 -405.28285 0 Loop time of 17.5739 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 = -405.281096707 -405.282848176 -405.282848176 Force two-norm initial, final = 0.820076 1.72006e-10 Force max component initial, final = 0.57419 1.49166e-10 Final line search alpha, max atom move = 1 1.49166e-10 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.022 | 15.022 | 15.022 | 0.0 | 85.48 Neigh | 0.87946 | 0.87946 | 0.87946 | 0.0 | 5.00 Comm | 0.50901 | 0.50901 | 0.50901 | 0.0 | 2.90 Output | 0.00039792 | 0.00039792 | 0.00039792 | 0.0 | 0.00 Modify | 0.022271 | 0.022271 | 0.022271 | 0.0 | 0.13 Other | | 1.141 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7388 ave 7388 max 7388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43356 ave 43356 max 43356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43356 Ave neighs/atom = 373.759 Neighbor list builds = 116 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 : 135628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 135628 -405.32528 -405.32528 -85.020346 -501.86067 606.04078 -359.24115 -405.32528 0 135700 -405.32591 -405.32591 -17.228041 -21.76998 -18.337406 -11.576738 -405.32591 0 135800 -405.32593 -405.32593 -3.5218024 -6.6129039 -6.3152245 2.3627214 -405.32593 0 135900 -405.32593 -405.32593 -0.94226027 1.1782761 0.072289581 -4.0773465 -405.32593 0 136000 -405.32593 -405.32593 0.62353687 0.21338677 0.055214271 1.6020096 -405.32593 0 136100 -405.32593 -405.32593 -0.10000054 -0.10685047 -0.23099029 0.037839159 -405.32593 0 136200 -405.32593 -405.32593 -0.03213125 -0.022607504 -0.096956903 0.023170656 -405.32593 0 136300 -405.32593 -405.32593 0.062524201 -0.11293092 0.047446219 0.25305731 -405.32593 0 136360 -405.32593 -405.32593 -0.01511859 -0.011164442 -0.0096968336 -0.024494494 -405.32593 0 Loop time of 15.3651 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 = -405.325281325 -405.325934733 -405.325934733 Force two-norm initial, final = 0.746431 2.46516e-05 Force max component initial, final = 0.517175 2.09069e-05 Final line search alpha, max atom move = 1 2.09069e-05 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.442 | 13.442 | 13.442 | 0.0 | 87.48 Neigh | 0.60971 | 0.60971 | 0.60971 | 0.0 | 3.97 Comm | 0.50616 | 0.50616 | 0.50616 | 0.0 | 3.29 Output | 0.00033617 | 0.00033617 | 0.00033617 | 0.0 | 0.00 Modify | 0.022126 | 0.022126 | 0.022126 | 0.0 | 0.14 Other | | 0.7852 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7388 ave 7388 max 7388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43327 ave 43327 max 43327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43327 Ave neighs/atom = 373.509 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 : 136360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136360 -405.33349 -405.33349 1.0919057 -587.52601 649.53996 -58.738233 -405.33349 0 136400 -405.33369 -405.33369 -1.2104421 -8.1614149 0.51111062 4.018978 -405.33369 0 136500 -405.33369 -405.33369 -0.71828506 0.87941583 -1.8180915 -1.2161795 -405.33369 0 136600 -405.33369 -405.33369 0.14550902 1.0680699 -0.013104585 -0.61843828 -405.33369 0 136700 -405.33369 -405.33369 0.013008188 -0.02655772 0.11535949 -0.049777207 -405.33369 0 136800 -405.33369 -405.33369 0.0062570841 -0.015602719 0.039901977 -0.0055280061 -405.33369 0 Loop time of 8.87167 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 = -405.333485237 -405.333693611 -405.333693611 Force two-norm initial, final = 0.749684 3.72301e-05 Force max component initial, final = 0.554322 3.40406e-05 Final line search alpha, max atom move = 1 3.40406e-05 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9919 | 7.9919 | 7.9919 | 0.0 | 90.08 Neigh | 0.12144 | 0.12144 | 0.12144 | 0.0 | 1.37 Comm | 0.13155 | 0.13155 | 0.13155 | 0.0 | 1.48 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.00 Modify | 0.0010202 | 0.0010202 | 0.0010202 | 0.0 | 0.01 Other | | 0.6256 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7387 ave 7387 max 7387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43327 ave 43327 max 43327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43327 Ave neighs/atom = 373.509 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 : 136800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 136800 -405.30755 -405.30755 48.523026 -5.0522933 -76.954188 227.57556 -405.30755 0 136900 -405.30772 -405.30772 1.0011501 2.6741869 -2.0566102 2.3858737 -405.30772 0 137000 -405.30773 -405.30773 -0.31205436 0.38793852 -0.88323461 -0.44086701 -405.30773 0 137100 -405.30773 -405.30773 -0.9769206 -1.2135959 -0.81524373 -0.90192219 -405.30773 0 137200 -405.30773 -405.30773 0.060784083 0.076070601 0.048180327 0.058101321 -405.30773 0 137300 -405.30773 -405.30773 9.9699731e-05 8.5242451e-05 0.00011746196 9.6394777e-05 -405.30773 0 137400 -405.30773 -405.30773 9.6475599e-08 -8.6659914e-07 1.0959729e-06 6.0052999e-08 -405.30773 0 137486 -405.30773 -405.30773 1.0647608e-08 -1.6936728e-08 2.8232594e-08 2.0646959e-08 -405.30773 0 Loop time of 14.0425 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 = -405.307553533 -405.307725345 -405.307725345 Force two-norm initial, final = 0.21537 3.37228e-11 Force max component initial, final = 0.194215 2.40958e-11 Final line search alpha, max atom move = 1 2.40958e-11 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.409 | 12.409 | 12.409 | 0.0 | 88.37 Neigh | 0.39605 | 0.39605 | 0.39605 | 0.0 | 2.82 Comm | 0.26143 | 0.26143 | 0.26143 | 0.0 | 1.86 Output | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.00 Modify | 0.02194 | 0.02194 | 0.02194 | 0.0 | 0.16 Other | | 0.9538 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7387 ave 7387 max 7387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43387 ave 43387 max 43387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43387 Ave neighs/atom = 374.026 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 137486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 137486 -405.2806 -405.2806 46.894709 -686.00258 619.40176 207.28495 -405.2806 0 137500 -405.28095 -405.28095 -14.514627 5.0641716 -43.886232 -4.7218207 -405.28095 0 137600 -405.28099 -405.28099 -1.3440273 -11.402809 5.7578497 1.6128777 -405.28099 0 137700 -405.28099 -405.28099 1.2896384 0.96662301 1.1772482 1.7250438 -405.28099 0 137800 -405.28099 -405.28099 1.031359 0.76831201 0.82252447 1.5032404 -405.28099 0 137900 -405.28099 -405.28099 -0.19497237 -0.43916048 -0.35941089 0.21365427 -405.28099 0 138000 -405.28099 -405.28099 0.0019937892 -0.17505841 0.01462767 0.1664121 -405.28099 0 138100 -405.28099 -405.28099 0.0072559401 0.16252288 0.03373121 -0.17448627 -405.28099 0 138200 -405.28099 -405.28099 0.17932247 0.12022606 -0.052542482 0.47028382 -405.28099 0 138263 -405.28099 -405.28099 0.002113388 -0.0021513035 0.0011006901 0.0073907773 -405.28099 0 Loop time of 15.8287 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 = -405.280596616 -405.280990498 -405.280990498 Force two-norm initial, final = 0.811491 1.47828e-05 Force max component initial, final = 0.58546 6.30729e-06 Final line search alpha, max atom move = 1 6.30729e-06 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.232 | 14.232 | 14.232 | 0.0 | 89.91 Neigh | 0.31937 | 0.31937 | 0.31937 | 0.0 | 2.02 Comm | 0.39055 | 0.39055 | 0.39055 | 0.0 | 2.47 Output | 0.0004108 | 0.0004108 | 0.0004108 | 0.0 | 0.00 Modify | 0.02216 | 0.02216 | 0.02216 | 0.0 | 0.14 Other | | 0.864 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7397 ave 7397 max 7397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43370 ave 43370 max 43370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43370 Ave neighs/atom = 373.879 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 : 138263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 138263 -405.23364 -405.23364 76.291553 -736.00757 587.53913 377.34311 -405.23364 0 138300 -405.23432 -405.23432 -2.6086076 -9.0077889 5.8264873 -4.6445212 -405.23432 0 138400 -405.23437 -405.23437 2.8047717 5.5636953 -4.6711774 7.5217973 -405.23437 0 138500 -405.23437 -405.23437 -0.023398705 0.21072471 -0.47519479 0.19427397 -405.23437 0 138600 -405.23437 -405.23437 0.0049285927 0.045155611 0.036646534 -0.067016367 -405.23437 0 138700 -405.23437 -405.23437 -0.0042235093 -0.0037718796 -0.0046038193 -0.0042948291 -405.23437 0 138800 -405.23437 -405.23437 -0.00090779147 5.1630837e-05 -0.0016890138 -0.0010859915 -405.23437 0 138900 -405.23437 -405.23437 -6.546445e-05 -1.4684644e-05 9.015936e-06 -0.00019072464 -405.23437 0 139000 -405.23437 -405.23437 4.8332635e-08 4.1232401e-07 -1.9742745e-07 -6.9898656e-08 -405.23437 0 139100 -405.23437 -405.23437 2.9069785e-08 5.8969086e-08 3.7423627e-08 -9.1833589e-09 -405.23437 0 139150 -405.23437 -405.23437 -2.0395848e-08 -1.7279221e-08 -1.9111595e-08 -2.4796729e-08 -405.23437 0 Loop time of 18.1337 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 = -405.233640546 -405.234368127 -405.234368127 Force two-norm initial, final = 0.873981 3.39861e-11 Force max component initial, final = 0.628163 2.11616e-11 Final line search alpha, max atom move = 1 2.11616e-11 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.092 | 16.092 | 16.092 | 0.0 | 88.74 Neigh | 0.44184 | 0.44184 | 0.44184 | 0.0 | 2.44 Comm | 0.47137 | 0.47137 | 0.47137 | 0.0 | 2.60 Output | 0.00047016 | 0.00047016 | 0.00047016 | 0.0 | 0.00 Modify | 0.0019979 | 0.0019979 | 0.0019979 | 0.0 | 0.01 Other | | 1.126 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7424 ave 7424 max 7424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 56 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 139150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 139150 -405.17622 -405.17622 91.475375 -716.66061 520.35816 470.72858 -405.17622 0 139200 -405.17713 -405.17713 16.508369 28.867614 -12.507468 33.164962 -405.17713 0 139300 -405.17717 -405.17717 1.7355817 5.5303622 -8.9172311 8.5936139 -405.17717 0 139400 -405.17718 -405.17718 -0.67775777 -1.2872267 -0.085317658 -0.66072897 -405.17718 0 139500 -405.17718 -405.17718 1.189171 2.5072728 1.7523775 -0.69213725 -405.17718 0 139600 -405.17718 -405.17718 -0.16210962 0.036937429 -0.20859431 -0.31467199 -405.17718 0 139700 -405.17718 -405.17718 -0.25537992 -0.4923718 0.13622497 -0.40999293 -405.17718 0 139800 -405.17718 -405.17718 0.00048887153 0.00031886005 -0.00033877737 0.0014865319 -405.17718 0 139900 -405.17718 -405.17718 -8.9140013e-05 -9.0201986e-05 -8.8526957e-05 -8.8691096e-05 -405.17718 0 140000 -405.17718 -405.17718 -1.1779616e-08 -2.05604e-08 8.1525862e-10 -1.5593707e-08 -405.17718 0 140004 -405.17718 -405.17718 -1.6364032e-08 -1.6060971e-08 -1.5078829e-08 -1.7952295e-08 -405.17718 0 Loop time of 17.6163 on 1 procs for 854 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.176222373 -405.177176158 -405.177176158 Force two-norm initial, final = 0.868145 3.8504e-11 Force max component initial, final = 0.61169 1.53212e-11 Final line search alpha, max atom move = 1 1.53212e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.201 | 15.201 | 15.201 | 0.0 | 86.29 Neigh | 0.64322 | 0.64322 | 0.64322 | 0.0 | 3.65 Comm | 0.57111 | 0.57111 | 0.57111 | 0.0 | 3.24 Output | 0.00043535 | 0.00043535 | 0.00043535 | 0.0 | 0.00 Modify | 0.0019565 | 0.0019565 | 0.0019565 | 0.0 | 0.01 Other | | 1.199 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7423 ave 7423 max 7423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 70 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 140004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140004 -405.11712 -405.11712 105.42761 -636.59345 448.73093 504.14535 -405.11712 0 140100 -405.11809 -405.11809 -7.9516802 -11.939867 -26.433755 14.518581 -405.11809 0 140200 -405.1181 -405.1181 -0.073191991 -2.3025587 1.8771526 0.20583007 -405.1181 0 140300 -405.1181 -405.1181 -0.66212951 -0.68468106 0.97162484 -2.2733323 -405.1181 0 140400 -405.1181 -405.1181 0.29720288 0.22430792 0.1216787 0.54562202 -405.1181 0 140500 -405.1181 -405.1181 -0.0093754167 -0.054011719 0.0046066415 0.021278828 -405.1181 0 140600 -405.1181 -405.1181 0.065587453 0.086222623 -0.0023789547 0.11291869 -405.1181 0 140700 -405.1181 -405.1181 -0.0025597274 -0.0019252297 -0.0032222752 -0.0025316775 -405.1181 0 140800 -405.1181 -405.1181 1.8813665e-08 8.945013e-07 3.7228086e-07 -1.2103412e-06 -405.1181 0 140873 -405.1181 -405.1181 2.373437e-08 -1.8810181e-08 1.0821769e-08 7.9191523e-08 -405.1181 0 Loop time of 17.773 on 1 procs for 869 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.117120695 -405.118100387 -405.118100387 Force two-norm initial, final = 0.805792 9.21809e-11 Force max component initial, final = 0.543394 6.75909e-11 Final line search alpha, max atom move = 1 6.75909e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.925 | 15.925 | 15.925 | 0.0 | 89.60 Neigh | 0.28425 | 0.28425 | 0.28425 | 0.0 | 1.60 Comm | 0.39104 | 0.39104 | 0.39104 | 0.0 | 2.20 Output | 0.00039506 | 0.00039506 | 0.00039506 | 0.0 | 0.00 Modify | 0.018257 | 0.018257 | 0.018257 | 0.0 | 0.10 Other | | 1.154 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7431 ave 7431 max 7431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43398 ave 43398 max 43398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43398 Ave neighs/atom = 374.121 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 140873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 140873 -405.06369 -405.06369 104.87163 -526.78136 355.7475 485.64874 -405.06369 0 140900 -405.0644 -405.0644 -67.268959 -47.336232 -68.92161 -85.549036 -405.0644 0 141000 -405.06445 -405.06445 1.7690986 6.9513621 -2.9039977 1.2599312 -405.06445 0 141100 -405.06446 -405.06446 -3.7415399 4.1874095 -13.068411 -2.3436183 -405.06446 0 141200 -405.06446 -405.06446 -0.47425476 -0.77122013 -0.95977292 0.30822877 -405.06446 0 141300 -405.06446 -405.06446 0.058599859 -0.54134334 0.28239443 0.43474849 -405.06446 0 141400 -405.06446 -405.06446 0.15851069 0.18935741 0.086710579 0.19946409 -405.06446 0 141500 -405.06446 -405.06446 -0.00305818 -0.020077802 -0.0038798009 0.014783063 -405.06446 0 141600 -405.06446 -405.06446 0.0073729095 0.017920212 -0.0033229142 0.0075214308 -405.06446 0 141700 -405.06446 -405.06446 7.302348e-06 9.9380429e-06 -3.6772757e-06 1.5646277e-05 -405.06446 0 141742 -405.06446 -405.06446 6.6705852e-09 1.172233e-08 6.9733953e-09 1.3160304e-09 -405.06446 0 Loop time of 17.989 on 1 procs for 869 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.063686875 -405.064463538 -405.064463538 Force two-norm initial, final = 0.696172 8.15537e-11 Force max component initial, final = 0.449701 1.75268e-11 Final line search alpha, max atom move = 1 1.75268e-11 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.904 | 15.904 | 15.904 | 0.0 | 88.41 Neigh | 0.58345 | 0.58345 | 0.58345 | 0.0 | 3.24 Comm | 0.4629 | 0.4629 | 0.4629 | 0.0 | 2.57 Output | 0.0004499 | 0.0004499 | 0.0004499 | 0.0 | 0.00 Modify | 0.0020199 | 0.0020199 | 0.0020199 | 0.0 | 0.01 Other | | 1.037 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43410 ave 43410 max 43410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43410 Ave neighs/atom = 374.224 Neighbor list builds = 67 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 : 141742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 141742 -405.02145 -405.02145 74.438867 -405.01057 253.77607 374.5511 -405.02145 0 141800 -405.02191 -405.02191 36.528466 13.863369 51.020015 44.702014 -405.02191 0 141900 -405.02192 -405.02192 0.79262621 4.876186 -6.0176093 3.5193019 -405.02192 0 142000 -405.02192 -405.02192 -0.039496955 0.41483387 -0.46732996 -0.065994772 -405.02192 0 142100 -405.02192 -405.02192 -0.31556255 -0.27248311 -0.22268542 -0.45151913 -405.02192 0 142200 -405.02192 -405.02192 0.035614195 -0.088832004 0.029015167 0.16665942 -405.02192 0 142300 -405.02192 -405.02192 0.039184524 0.029410325 0.075687983 0.012455263 -405.02192 0 142341 -405.02192 -405.02192 -0.025903581 -0.080492777 -0.044643764 0.047425797 -405.02192 0 Loop time of 12.2776 on 1 procs for 599 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.021453559 -405.021924349 -405.021924349 Force two-norm initial, final = 0.529263 0.000105662 Force max component initial, final = 0.345775 6.8737e-05 Final line search alpha, max atom move = 1 6.8737e-05 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.014 | 11.014 | 11.014 | 0.0 | 89.71 Neigh | 0.234 | 0.234 | 0.234 | 0.0 | 1.91 Comm | 0.24855 | 0.24855 | 0.24855 | 0.0 | 2.02 Output | 0.0003252 | 0.0003252 | 0.0003252 | 0.0 | 0.00 Modify | 0.021736 | 0.021736 | 0.021736 | 0.0 | 0.18 Other | | 0.7593 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7439 ave 7439 max 7439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43398 ave 43398 max 43398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43398 Ave neighs/atom = 374.121 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 : 142341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142341 -404.99417 -404.99417 73.300803 -220.81362 164.41529 276.30073 -404.99417 0 142400 -404.99438 -404.99438 8.4818605 14.411114 12.695997 -1.66153 -404.99438 0 142500 -404.99439 -404.99439 1.7112007 1.3090603 -0.77067915 4.5952211 -404.99439 0 142600 -404.99439 -404.99439 -1.155374 -0.90830156 -2.3956935 -0.1621271 -404.99439 0 142700 -404.99439 -404.99439 -0.23529519 -0.043890014 -0.2611206 -0.40087495 -404.99439 0 142800 -404.99439 -404.99439 0.12331007 0.03539568 0.17371997 0.16081456 -404.99439 0 142900 -404.99439 -404.99439 0.0047564477 0.00063175078 0.023583102 -0.0099455101 -404.99439 0 142905 -404.99439 -404.99439 0.015196733 -0.0027588424 0.017579024 0.030770017 -404.99439 0 Loop time of 11.6517 on 1 procs for 564 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.994173887 -404.994389797 -404.994389797 Force two-norm initial, final = 0.340368 3.35898e-05 Force max component initial, final = 0.235904 2.62703e-05 Final line search alpha, max atom move = 1 2.62703e-05 Iterations, force evaluations = 564 1128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.286 | 10.286 | 10.286 | 0.0 | 88.28 Neigh | 0.19793 | 0.19793 | 0.19793 | 0.0 | 1.70 Comm | 0.36975 | 0.36975 | 0.36975 | 0.0 | 3.17 Output | 0.00029135 | 0.00029135 | 0.00029135 | 0.0 | 0.00 Modify | 0.0013468 | 0.0013468 | 0.0013468 | 0.0 | 0.01 Other | | 0.7965 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43390 ave 43390 max 43390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43390 Ave neighs/atom = 374.052 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 : 142905 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 142905 -404.98404 -404.98404 24.931621 -78.164135 61.417164 91.541834 -404.98404 0 143000 -404.98407 -404.98407 1.7894206 1.5130878 -2.1138886 5.9690625 -404.98407 0 143100 -404.98407 -404.98407 0.37335395 0.68906447 0.78478771 -0.35379033 -404.98407 0 143200 -404.98407 -404.98407 -0.12347669 -0.2781253 -0.17517483 0.082870066 -404.98407 0 143273 -404.98407 -404.98407 -0.031921532 -0.032044164 -0.013207773 -0.050512661 -404.98407 0 Loop time of 7.46927 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 = -404.98404092 -404.984073074 -404.984073074 Force two-norm initial, final = 0.118719 6.35766e-05 Force max component initial, final = 0.0781621 4.31293e-05 Final line search alpha, max atom move = 1 4.31293e-05 Iterations, force evaluations = 368 736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5985 | 6.5985 | 6.5985 | 0.0 | 88.34 Neigh | 0.15564 | 0.15564 | 0.15564 | 0.0 | 2.08 Comm | 0.092829 | 0.092829 | 0.092829 | 0.0 | 1.24 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.00 Modify | 0.021249 | 0.021249 | 0.021249 | 0.0 | 0.28 Other | | 0.6009 | | | 8.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 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 : 143273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143273 -404.99172 -404.99172 -18.608196 64.25167 -56.020298 -64.055959 -404.99172 0 143300 -404.99174 -404.99174 -11.090287 -3.9945475 -17.211282 -12.065032 -404.99174 0 143400 -404.99174 -404.99174 -4.6126912 -5.4213584 -3.7432283 -4.6734868 -404.99174 0 143500 -404.99174 -404.99174 0.99546159 0.098820249 -0.9503655 3.83793 -404.99174 0 143600 -404.99174 -404.99174 -0.044533329 0.10721804 1.3323476 -1.5731656 -404.99174 0 143700 -404.99174 -404.99174 0.21380893 0.23293046 0.30603461 0.10246171 -404.99174 0 143800 -404.99174 -404.99174 -0.16236123 -0.1975896 -0.42912373 0.13962963 -404.99174 0 143900 -404.99174 -404.99174 -0.028803165 -0.015873304 -0.034402779 -0.036133413 -404.99174 0 143948 -404.99174 -404.99174 0.0027586389 -0.00050533312 -0.0050377966 0.013819046 -404.99174 0 Loop time of 13.6551 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 = -404.991717122 -404.991744269 -404.991744269 Force two-norm initial, final = 0.0945093 1.322e-05 Force max component initial, final = 0.0548617 1.17996e-05 Final line search alpha, max atom move = 1 1.17996e-05 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.1 | 12.1 | 12.1 | 0.0 | 88.61 Neigh | 0.16402 | 0.16402 | 0.16402 | 0.0 | 1.20 Comm | 0.29448 | 0.29448 | 0.29448 | 0.0 | 2.16 Output | 0.00034571 | 0.00034571 | 0.00034571 | 0.0 | 0.00 Modify | 0.0015256 | 0.0015256 | 0.0015256 | 0.0 | 0.01 Other | | 1.095 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43414 ave 43414 max 43414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43414 Ave neighs/atom = 374.259 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 : 143948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 143948 -405.01673 -405.01673 -64.298849 198.99668 -155.43995 -236.45327 -405.01673 0 144000 -405.0169 -405.0169 4.1359765 2.6320729 23.759839 -13.983983 -405.0169 0 144100 -405.01691 -405.01691 0.16208577 -1.5732806 0.47020242 1.5893355 -405.01691 0 144200 -405.01691 -405.01691 0.16794483 -0.44157008 -0.52810971 1.4735143 -405.01691 0 144300 -405.01691 -405.01691 -0.35283575 -0.019422194 0.36501079 -1.4040958 -405.01691 0 144400 -405.01691 -405.01691 0.032314371 0.085231725 0.022880299 -0.011168911 -405.01691 0 144500 -405.01691 -405.01691 0.013898828 0.0019493377 -0.053968869 0.093716017 -405.01691 0 144539 -405.01691 -405.01691 -0.00097615923 0.0011070233 -0.00019568684 -0.0038398142 -405.01691 0 Loop time of 12.1478 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 = -405.016726796 -405.01690919 -405.01690919 Force two-norm initial, final = 0.302657 5.69732e-06 Force max component initial, final = 0.201894 3.2787e-06 Final line search alpha, max atom move = 1 3.2787e-06 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.735 | 10.735 | 10.735 | 0.0 | 88.37 Neigh | 0.30914 | 0.30914 | 0.30914 | 0.0 | 2.54 Comm | 0.34637 | 0.34637 | 0.34637 | 0.0 | 2.85 Output | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.00 Modify | 0.0013285 | 0.0013285 | 0.0013285 | 0.0 | 0.01 Other | | 0.756 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7440 ave 7440 max 7440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43436 ave 43436 max 43436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43436 Ave neighs/atom = 374.448 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 : 144539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 144539 -405.05697 -405.05697 -71.775239 380.55973 -241.70897 -354.17648 -405.05697 0 144600 -405.05739 -405.05739 -1.4957255 -10.895315 11.787788 -5.3796492 -405.05739 0 144700 -405.0574 -405.0574 2.3093617 0.72149898 2.9541273 3.2524588 -405.0574 0 144800 -405.0574 -405.0574 -0.018989455 0.76013352 0.11133949 -0.92844137 -405.0574 0 144900 -405.0574 -405.0574 0.01024851 0.045720652 -0.31570072 0.3007256 -405.0574 0 145000 -405.0574 -405.0574 0.092003757 -0.019793594 0.13474121 0.16106365 -405.0574 0 145100 -405.0574 -405.0574 0.0068862594 -0.10748808 0.032770977 0.095375885 -405.0574 0 145200 -405.0574 -405.0574 0.0010833018 -0.091215278 0.11037991 -0.015914731 -405.0574 0 145300 -405.0574 -405.0574 1.9196101e-05 -1.7177217e-06 5.6474212e-05 2.8318125e-06 -405.0574 0 145400 -405.0574 -405.0574 1.2640161e-07 -3.8335845e-07 5.7593564e-07 1.8662764e-07 -405.0574 0 145500 -405.0574 -405.0574 1.5055524e-08 -1.206974e-08 2.9697836e-08 2.7538477e-08 -405.0574 0 145521 -405.0574 -405.0574 3.9898053e-11 -2.1501099e-08 -1.7412732e-09 2.3362067e-08 -405.0574 0 Loop time of 20.0823 on 1 procs for 982 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.056967994 -405.057404353 -405.057404353 Force two-norm initial, final = 0.49998 2.78479e-11 Force max component initial, final = 0.324923 1.99479e-11 Final line search alpha, max atom move = 1 1.99479e-11 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.549 | 17.549 | 17.549 | 0.0 | 87.38 Neigh | 0.39386 | 0.39386 | 0.39386 | 0.0 | 1.96 Comm | 0.73577 | 0.73577 | 0.73577 | 0.0 | 3.66 Output | 0.020912 | 0.020912 | 0.020912 | 0.0 | 0.10 Modify | 0.022617 | 0.022617 | 0.022617 | 0.0 | 0.11 Other | | 1.36 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7441 ave 7441 max 7441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43460 ave 43460 max 43460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43460 Ave neighs/atom = 374.655 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 145521 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 145521 -405.10865 -405.10865 -111.46628 493.75379 -348.66797 -479.48466 -405.10865 0 145600 -405.1094 -405.1094 -7.0023536 -1.2887435 -12.578142 -7.1401755 -405.1094 0 145700 -405.10941 -405.10941 -0.29163388 -0.83361653 -1.5597615 1.5184764 -405.10941 0 145800 -405.10941 -405.10941 0.078038263 0.59732868 0.098460234 -0.46167413 -405.10941 0 145900 -405.10941 -405.10941 -0.91346314 -1.1749593 -1.5942647 0.028834618 -405.10941 0 146000 -405.10941 -405.10941 0.18157305 0.00091927651 0.30057419 0.24322569 -405.10941 0 146100 -405.10941 -405.10941 -0.021143269 -0.023877608 -0.056717486 0.017165287 -405.10941 0 146200 -405.10941 -405.10941 -0.038798377 -0.022339279 -0.023054952 -0.071000899 -405.10941 0 146215 -405.10941 -405.10941 0.025279838 0.018557418 0.016084138 0.041197957 -405.10941 0 Loop time of 14.5253 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 = -405.108654176 -405.109410784 -405.109410784 Force two-norm initial, final = 0.671522 5.59399e-05 Force max component initial, final = 0.421544 3.51757e-05 Final line search alpha, max atom move = 1 3.51757e-05 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.687 | 12.687 | 12.687 | 0.0 | 87.34 Neigh | 0.63129 | 0.63129 | 0.63129 | 0.0 | 4.35 Comm | 0.4154 | 0.4154 | 0.4154 | 0.0 | 2.86 Output | 0.00038171 | 0.00038171 | 0.00038171 | 0.0 | 0.00 Modify | 0.021921 | 0.021921 | 0.021921 | 0.0 | 0.15 Other | | 0.7694 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7442 ave 7442 max 7442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43516 ave 43516 max 43516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43516 Ave neighs/atom = 375.138 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 : 146215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 146215 -405.16665 -405.16665 -104.3989 621.84506 -435.3486 -499.69316 -405.16665 0 146300 -405.16757 -405.16757 1.1596281 -9.323266 3.5980692 9.2040812 -405.16757 0 146400 -405.16758 -405.16758 -2.605589 -7.0016593 -2.679254 1.8641464 -405.16758 0 146500 -405.16758 -405.16758 0.54966563 -2.0773534 0.45439945 3.2719509 -405.16758 0 146600 -405.16758 -405.16758 0.33077848 1.9873086 -1.5515087 0.55653552 -405.16758 0 146700 -405.16758 -405.16758 -0.41385035 -0.69965942 -0.25399497 -0.28789665 -405.16758 0 146800 -405.16758 -405.16758 -0.028079623 -0.04029606 0.0050556029 -0.048998413 -405.16758 0 146900 -405.16758 -405.16758 -0.0070273246 -0.0014766524 -0.0042574985 -0.015347823 -405.16758 0 147000 -405.16758 -405.16758 4.0197614e-06 2.9901852e-05 -3.2700005e-05 1.4857438e-05 -405.16758 0 147100 -405.16758 -405.16758 7.846836e-08 -1.1547741e-06 -7.3078459e-07 2.1209638e-06 -405.16758 0 147200 -405.16758 -405.16758 -7.3188767e-09 -1.0525738e-08 2.1383238e-08 -3.281413e-08 -405.16758 0 147300 -405.16758 -405.16758 -3.213699e-08 -7.5053696e-08 -3.4582616e-08 1.3225343e-08 -405.16758 0 147400 -405.16758 -405.16758 -2.8038746e-09 -7.4253055e-10 9.5992637e-09 -1.7268357e-08 -405.16758 0 147421 -405.16758 -405.16758 1.7918865e-08 1.059284e-08 2.8273149e-08 1.4890607e-08 -405.16758 0 Loop time of 24.7613 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 = -405.166652009 -405.167581622 -405.167581622 Force two-norm initial, final = 0.789061 3.07726e-11 Force max component initial, final = 0.530857 2.41395e-11 Final line search alpha, max atom move = 1 2.41395e-11 Iterations, force evaluations = 1206 2412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.976 | 21.976 | 21.976 | 0.0 | 88.75 Neigh | 0.56784 | 0.56784 | 0.56784 | 0.0 | 2.29 Comm | 0.72273 | 0.72273 | 0.72273 | 0.0 | 2.92 Output | 0.0005877 | 0.0005877 | 0.0005877 | 0.0 | 0.00 Modify | 0.0027289 | 0.0027289 | 0.0027289 | 0.0 | 0.01 Other | | 1.492 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43550 ave 43550 max 43550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43550 Ave neighs/atom = 375.431 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 147421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 147421 -405.22389 -405.22389 -96.523066 691.14298 -495.53958 -485.1726 -405.22389 0 147500 -405.22483 -405.22483 -19.089467 -32.161256 -32.300229 7.1930824 -405.22483 0 147600 -405.22484 -405.22484 -0.078953989 3.8811723 2.6255136 -6.7435479 -405.22484 0 147700 -405.22484 -405.22484 1.749798 2.3974335 3.4493376 -0.5973771 -405.22484 0 147800 -405.22484 -405.22484 -0.081306229 -0.51360015 2.1977323 -1.9280508 -405.22484 0 147900 -405.22484 -405.22484 0.17197977 0.13064362 0.057171333 0.32812437 -405.22484 0 148000 -405.22484 -405.22484 -0.083713644 -0.26473731 -0.099188841 0.11278521 -405.22484 0 148100 -405.22484 -405.22484 0.0097748957 0.029086209 0.052502821 -0.052264343 -405.22484 0 148200 -405.22484 -405.22484 -0.0023930724 -0.005734604 -0.0058439077 0.0043992945 -405.22484 0 148300 -405.22484 -405.22484 0.0076621264 0.0074534223 0.0085014373 0.0070315196 -405.22484 0 148400 -405.22484 -405.22484 -1.0495112e-05 2.0869715e-05 1.39835e-05 -6.6338552e-05 -405.22484 0 148500 -405.22484 -405.22484 3.0000924e-07 2.7949084e-07 3.0323256e-07 3.1730431e-07 -405.22484 0 148600 -405.22484 -405.22484 3.6946047e-08 6.0886777e-08 1.1732129e-08 3.8219236e-08 -405.22484 0 148678 -405.22484 -405.22484 2.0319057e-09 8.7472601e-10 2.9861621e-09 2.2348289e-09 -405.22484 0 Loop time of 25.9553 on 1 procs for 1257 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.223885332 -405.224843404 -405.224843404 Force two-norm initial, final = 0.847482 3.96377e-12 Force max component initial, final = 0.589965 2.54945e-12 Final line search alpha, max atom move = 1 2.54945e-12 Iterations, force evaluations = 1257 2514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.984 | 22.984 | 22.984 | 0.0 | 88.55 Neigh | 0.71173 | 0.71173 | 0.71173 | 0.0 | 2.74 Comm | 0.69566 | 0.69566 | 0.69566 | 0.0 | 2.68 Output | 0.00058079 | 0.00058079 | 0.00058079 | 0.0 | 0.00 Modify | 0.0028234 | 0.0028234 | 0.0028234 | 0.0 | 0.01 Other | | 1.561 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43562 ave 43562 max 43562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43562 Ave neighs/atom = 375.534 Neighbor list builds = 79 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 : 148678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 148678 -405.27171 -405.27171 -78.438044 728.04079 -568.77814 -394.57678 -405.27171 0 148700 -405.27238 -405.27238 34.082139 132.33085 -54.88016 24.795731 -405.27238 0 148800 -405.27244 -405.27244 -5.3044666 -5.1371367 -21.484511 10.708248 -405.27244 0 148900 -405.27244 -405.27244 1.0483366 2.6455182 1.1688584 -0.66936676 -405.27244 0 149000 -405.27244 -405.27244 -0.0097397889 -0.26191855 -0.71163184 0.94433102 -405.27244 0 149100 -405.27244 -405.27244 -0.085656394 -0.10455085 -0.015042369 -0.13737596 -405.27244 0 149200 -405.27244 -405.27244 0.07444552 0.14713034 0.17352166 -0.09731544 -405.27244 0 149300 -405.27244 -405.27244 -0.010508769 -0.019509752 -0.0082391421 -0.0037774146 -405.27244 0 149400 -405.27244 -405.27244 -0.00011921631 0.0079570842 -0.0055679428 -0.0027467903 -405.27244 0 149500 -405.27244 -405.27244 3.108019e-07 5.2327386e-07 5.2981706e-07 -1.2068524e-07 -405.27244 0 149576 -405.27244 -405.27244 1.9873913e-08 4.151225e-08 1.0805086e-08 7.3044023e-09 -405.27244 0 Loop time of 18.8109 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 = -405.271712509 -405.272443946 -405.272443946 Force two-norm initial, final = 0.865473 4.96701e-11 Force max component initial, final = 0.621408 3.54161e-11 Final line search alpha, max atom move = 1 3.54161e-11 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.576 | 16.576 | 16.576 | 0.0 | 88.12 Neigh | 0.6029 | 0.6029 | 0.6029 | 0.0 | 3.21 Comm | 0.47116 | 0.47116 | 0.47116 | 0.0 | 2.50 Output | 0.0004499 | 0.0004499 | 0.0004499 | 0.0 | 0.00 Modify | 0.038874 | 0.038874 | 0.038874 | 0.0 | 0.21 Other | | 1.121 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7416 ave 7416 max 7416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43572 ave 43572 max 43572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43572 Ave neighs/atom = 375.621 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 : 149576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 149576 -405.30046 -405.30046 -54.850596 688.71664 -606.78415 -246.48428 -405.30046 0 149600 -405.30084 -405.30084 -25.387453 -45.858315 -31.678953 1.374909 -405.30084 0 149700 -405.30087 -405.30087 -2.7839156 -3.0918136 -3.3742248 -1.8857084 -405.30087 0 149800 -405.30087 -405.30087 -0.6232911 -2.9917561 -1.6590616 2.7809444 -405.30087 0 149900 -405.30087 -405.30087 -0.098058338 1.4323463 1.988198 -3.7147193 -405.30087 0 150000 -405.30087 -405.30087 0.043409325 0.36814734 -1.067289 0.82936961 -405.30087 0 150100 -405.30087 -405.30087 0.0010995121 0.0062365831 0.00040882596 -0.0033468728 -405.30087 0 150200 -405.30087 -405.30087 0.0032023879 0.0057659963 0.0054263086 -0.001585141 -405.30087 0 150300 -405.30087 -405.30087 3.5419474e-06 -0.00051000849 0.00050187244 1.876189e-05 -405.30087 0 150400 -405.30087 -405.30087 1.0719372e-09 -5.907028e-09 1.4012377e-08 -4.889537e-09 -405.30087 0 150432 -405.30087 -405.30087 -1.2997519e-08 -2.4469728e-08 -1.8191786e-13 -1.4522646e-08 -405.30087 0 Loop time of 17.7692 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 = -405.300458362 -405.300868491 -405.300868491 Force two-norm initial, final = 0.814418 2.51493e-11 Force max component initial, final = 0.587809 2.08757e-11 Final line search alpha, max atom move = 1 2.08757e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.308 | 15.308 | 15.308 | 0.0 | 86.15 Neigh | 0.5309 | 0.5309 | 0.5309 | 0.0 | 2.99 Comm | 0.40064 | 0.40064 | 0.40064 | 0.0 | 2.25 Output | 0.0004704 | 0.0004704 | 0.0004704 | 0.0 | 0.00 Modify | 0.042755 | 0.042755 | 0.042755 | 0.0 | 0.24 Other | | 1.486 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7416 ave 7416 max 7416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43588 ave 43588 max 43588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43588 Ave neighs/atom = 375.759 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 150432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 150432 -405.30115 -405.30115 -21.511448 599.28095 -621.63266 -42.182637 -405.30115 0 150500 -405.30134 -405.30134 -0.69534303 -3.507085 1.8112251 -0.39016923 -405.30134 0 150600 -405.30134 -405.30134 0.16799703 -0.8948343 2.7450538 -1.3462284 -405.30134 0 150700 -405.30134 -405.30134 -0.083559269 1.0819699 -0.59838362 -0.7342641 -405.30134 0 150800 -405.30134 -405.30134 -0.14265046 0.41146323 -0.527778 -0.31163661 -405.30134 0 150900 -405.30134 -405.30134 0.080079419 -0.1612835 0.17511201 0.22640974 -405.30134 0 151000 -405.30134 -405.30134 -0.10132349 -0.074258466 -0.18975206 -0.039959947 -405.30134 0 151100 -405.30134 -405.30134 0.00086065731 0.001602534 0.00018009059 0.00079934728 -405.30134 0 151200 -405.30134 -405.30134 1.9339069e-07 4.0922316e-07 4.2917297e-08 1.2803161e-07 -405.30134 0 151209 -405.30134 -405.30134 -4.2023835e-08 -3.4738746e-08 -6.805005e-08 -2.3282709e-08 -405.30134 0 Loop time of 15.6868 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 = -405.301149885 -405.301343631 -405.301343631 Force two-norm initial, final = 0.738142 2.72722e-10 Force max component initial, final = 0.530532 6.93604e-11 Final line search alpha, max atom move = 1 6.93604e-11 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.256 | 14.256 | 14.256 | 0.0 | 90.88 Neigh | 0.075313 | 0.075313 | 0.075313 | 0.0 | 0.48 Comm | 0.26103 | 0.26103 | 0.26103 | 0.0 | 1.66 Output | 0.00037766 | 0.00037766 | 0.00037766 | 0.0 | 0.00 Modify | 0.0017803 | 0.0017803 | 0.0017803 | 0.0 | 0.01 Other | | 1.092 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7406 ave 7406 max 7406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43588 ave 43588 max 43588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43588 Ave neighs/atom = 375.759 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 : 151209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 151209 -405.26665 -405.26665 70.855793 505.04864 -614.32717 321.84591 -405.26665 0 151300 -405.26719 -405.26719 -0.37560173 2.0579618 -0.24759189 -2.9371751 -405.26719 0 151400 -405.26719 -405.26719 0.14000097 1.0565764 0.29597867 -0.93255217 -405.26719 0 151500 -405.26719 -405.26719 -0.16406722 -0.32469644 -0.15447269 -0.013032539 -405.26719 0 151600 -405.26719 -405.26719 -0.042311685 -0.057818 0.032686972 -0.10180403 -405.26719 0 151700 -405.26719 -405.26719 -0.0050615203 -0.019638795 0.0044492097 5.0248084e-06 -405.26719 0 151800 -405.26719 -405.26719 0.0029835635 0.051646877 0.024111369 -0.066807556 -405.26719 0 151900 -405.26719 -405.26719 -0.01549225 -0.022013118 -0.0071049015 -0.017358732 -405.26719 0 152000 -405.26719 -405.26719 -0.00013875222 -0.00011376087 -0.00016438068 -0.0001381151 -405.26719 0 152100 -405.26719 -405.26719 9.0850988e-10 -6.9597953e-08 -9.2327059e-08 1.6465054e-07 -405.26719 0 152166 -405.26719 -405.26719 -2.1003986e-08 -1.4614502e-09 -3.1550675e-08 -2.9999834e-08 -405.26719 0 Loop time of 19.6009 on 1 procs for 957 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.266646343 -405.267194375 -405.267194375 Force two-norm initial, final = 0.737815 3.87198e-11 Force max component initial, final = 0.524289 2.69379e-11 Final line search alpha, max atom move = 1 2.69379e-11 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.709 | 17.709 | 17.709 | 0.0 | 90.35 Neigh | 0.31633 | 0.31633 | 0.31633 | 0.0 | 1.61 Comm | 0.35951 | 0.35951 | 0.35951 | 0.0 | 1.83 Output | 0.00044179 | 0.00044179 | 0.00044179 | 0.0 | 0.00 Modify | 0.002192 | 0.002192 | 0.002192 | 0.0 | 0.01 Other | | 1.214 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7397 ave 7397 max 7397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43572 ave 43572 max 43572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43572 Ave neighs/atom = 375.621 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 : 152166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 152166 -405.19352 -405.19352 124.62246 332.10834 -583.31006 625.0691 -405.19352 0 152200 -405.19481 -405.19481 13.698459 34.414739 -13.596026 20.276663 -405.19481 0 152300 -405.19492 -405.19492 -1.8770101 -3.0974998 -2.3054525 -0.22807781 -405.19492 0 152400 -405.19493 -405.19493 1.1879066 1.3486551 1.2316283 0.98343647 -405.19493 0 152500 -405.19493 -405.19493 -0.83583456 -0.99104426 -1.1056702 -0.4107892 -405.19493 0 152600 -405.19493 -405.19493 0.066509935 -0.1843685 0.21450496 0.16939335 -405.19493 0 152700 -405.19493 -405.19493 -0.033906381 -0.087133943 -0.032408171 0.017822972 -405.19493 0 152800 -405.19493 -405.19493 0.061511218 0.067508329 0.021917636 0.095107689 -405.19493 0 152900 -405.19493 -405.19493 -0.005715621 0.018575253 -0.00029271044 -0.035429405 -405.19493 0 153000 -405.19493 -405.19493 0.0033316258 0.0021218159 0.00018057391 0.0076924876 -405.19493 0 153100 -405.19493 -405.19493 -0.00020341738 -4.8882961e-05 -0.0004298294 -0.00013153978 -405.19493 0 153200 -405.19493 -405.19493 5.0081489e-07 1.4106057e-05 3.7566935e-06 -1.6360306e-05 -405.19493 0 153300 -405.19493 -405.19493 6.6433576e-08 3.7135832e-08 1.0413781e-07 5.8027082e-08 -405.19493 0 153351 -405.19493 -405.19493 -4.2472435e-08 -7.6326413e-08 -4.6710212e-08 -4.3806813e-09 -405.19493 0 Loop time of 24.8308 on 1 procs for 1185 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.193517334 -405.194926407 -405.194926407 Force two-norm initial, final = 0.804725 7.83388e-11 Force max component initial, final = 0.533423 6.51321e-11 Final line search alpha, max atom move = 1 6.51321e-11 Iterations, force evaluations = 1185 2370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.224 | 22.224 | 22.224 | 0.0 | 89.50 Neigh | 0.92408 | 0.92408 | 0.92408 | 0.0 | 3.72 Comm | 0.43837 | 0.43837 | 0.43837 | 0.0 | 1.77 Output | 0.0005753 | 0.0005753 | 0.0005753 | 0.0 | 0.00 Modify | 0.043382 | 0.043382 | 0.043382 | 0.0 | 0.17 Other | | 1.2 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7396 ave 7396 max 7396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43543 ave 43543 max 43543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43543 Ave neighs/atom = 375.371 Neighbor list builds = 100 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 153351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 153351 -405.08279 -405.08279 199.02922 154.10843 -521.60332 964.58255 -405.08279 0 153400 -405.08577 -405.08577 11.318191 30.103222 30.126406 -26.275054 -405.08577 0 153500 -405.08587 -405.08587 2.2075878 6.0383043 7.1579239 -6.5734646 -405.08587 0 153600 -405.08587 -405.08587 1.1642257 2.9688619 1.5836826 -1.0598674 -405.08587 0 153700 -405.08588 -405.08588 1.2946702 1.448288 1.3689258 1.0667968 -405.08588 0 153800 -405.08588 -405.08588 0.59752398 0.43995252 0.54002543 0.81259398 -405.08588 0 153900 -405.08588 -405.08588 0.078388201 0.19966835 0.46185007 -0.42635382 -405.08588 0 154000 -405.08588 -405.08588 0.13121716 0.07394804 0.10425513 0.21544829 -405.08588 0 154100 -405.08588 -405.08588 -0.00033540978 -0.00057815965 0.00022018936 -0.00064825906 -405.08588 0 154120 -405.08588 -405.08588 5.1445221e-07 -4.0991081e-05 -4.0722605e-05 8.3257043e-05 -405.08588 0 Loop time of 16.3342 on 1 procs for 769 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.082791352 -405.08587537 -405.08587537 Force two-norm initial, final = 0.987097 1.20588e-07 Force max component initial, final = 0.823243 7.10442e-08 Final line search alpha, max atom move = 1 7.10442e-08 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.359 | 14.359 | 14.359 | 0.0 | 87.91 Neigh | 0.61891 | 0.61891 | 0.61891 | 0.0 | 3.79 Comm | 0.32544 | 0.32544 | 0.32544 | 0.0 | 1.99 Output | 0.00040174 | 0.00040174 | 0.00040174 | 0.0 | 0.00 Modify | 0.022187 | 0.022187 | 0.022187 | 0.0 | 0.14 Other | | 1.008 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7385 ave 7385 max 7385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43498 ave 43498 max 43498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43498 Ave neighs/atom = 374.983 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 : 154120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 154120 -404.9403 -404.9403 277.37538 -24.211948 -442.87529 1299.2134 -404.9403 0 154200 -404.9454 -404.9454 14.050675 -10.73343 14.847984 38.03747 -404.9454 0 154300 -404.94547 -404.94547 -3.0422973 2.1980502 -3.6231597 -7.7017824 -404.94547 0 154400 -404.94548 -404.94548 -0.67978865 -2.4479713 3.8716134 -3.4630081 -404.94548 0 154500 -404.94548 -404.94548 0.77750218 0.31274469 0.18235271 1.8374091 -404.94548 0 154600 -404.94548 -404.94548 -0.025471441 -0.55124516 -0.38432383 0.85915467 -404.94548 0 154700 -404.94548 -404.94548 -0.027692373 -0.014447956 -0.14696773 0.078338566 -404.94548 0 154800 -404.94548 -404.94548 0.00049931109 -0.0054047435 0.12368433 -0.11678165 -404.94548 0 154900 -404.94548 -404.94548 0.0073000553 0.0067792385 0.0070886616 0.008032266 -404.94548 0 155000 -404.94548 -404.94548 0.001717496 0.0042426057 1.7421446e-05 0.00089246099 -404.94548 0 155100 -404.94548 -404.94548 0.0010955203 0.0042002916 0.0012438684 -0.002157599 -404.94548 0 155200 -404.94548 -404.94548 1.1772828e-06 -1.3691619e-05 1.5981666e-05 1.2418016e-06 -404.94548 0 155281 -404.94548 -404.94548 -1.3004949e-08 -1.3287621e-08 -1.4857887e-08 -1.0869341e-08 -404.94548 0 Loop time of 27.4442 on 1 procs for 1161 steps with 116 atoms 88.3% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.940296307 -404.945476682 -404.945476682 Force two-norm initial, final = 1.22962 6.33697e-11 Force max component initial, final = 1.10902 1.29069e-11 Final line search alpha, max atom move = 1 1.29069e-11 Iterations, force evaluations = 1161 2322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.754 | 24.754 | 24.754 | 0.0 | 90.20 Neigh | 0.70413 | 0.70413 | 0.70413 | 0.0 | 2.57 Comm | 0.66716 | 0.66716 | 0.66716 | 0.0 | 2.43 Output | 0.00055146 | 0.00055146 | 0.00055146 | 0.0 | 0.00 Modify | 0.0027571 | 0.0027571 | 0.0027571 | 0.0 | 0.01 Other | | 1.316 | | | 4.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7393 ave 7393 max 7393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43502 ave 43502 max 43502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43502 Ave neighs/atom = 375.017 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 155281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 155281 -404.77523 -404.77523 331.02311 -194.94204 -379.4674 1567.4788 -404.77523 0 155300 -404.78138 -404.78138 -237.79247 21.956605 -275.47772 -459.85629 -404.78138 0 155400 -404.78215 -404.78215 26.527896 3.0981439 2.6423238 73.843221 -404.78215 0 155500 -404.78223 -404.78223 1.7025322 3.3934009 0.33723418 1.3769614 -404.78223 0 155600 -404.78223 -404.78223 -0.091685609 -1.6319074 2.3686612 -1.0118107 -404.78223 0 155700 -404.78223 -404.78223 0.15391003 -1.3897351 1.2412454 0.61021971 -404.78223 0 155800 -404.78224 -404.78224 -0.42667608 -0.47912417 -0.55122852 -0.24967556 -404.78224 0 155900 -404.78224 -404.78224 -0.13434783 -0.16515341 -0.16612803 -0.07176204 -404.78224 0 156000 -404.78224 -404.78224 0.0097572183 0.012111973 0.025773063 -0.0086133808 -404.78224 0 156100 -404.78224 -404.78224 0.023991618 -0.0079079139 0.060687682 0.019195086 -404.78224 0 156200 -404.78224 -404.78224 -0.0022534452 -0.014427705 0.0032263701 0.0044409996 -404.78224 0 156279 -404.78224 -404.78224 0.00087355622 0.0012690072 0.0067486807 -0.0053970193 -404.78224 0 Loop time of 22.6546 on 1 procs for 998 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.77523088 -404.78223507 -404.78223507 Force two-norm initial, final = 1.45462 7.81077e-06 Force max component initial, final = 1.33832 5.76412e-06 Final line search alpha, max atom move = 1 5.76412e-06 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.417 | 19.417 | 19.417 | 0.0 | 85.71 Neigh | 1.528 | 1.528 | 1.528 | 0.0 | 6.74 Comm | 0.69675 | 0.69675 | 0.69675 | 0.0 | 3.08 Output | 0.00048614 | 0.00048614 | 0.00048614 | 0.0 | 0.00 Modify | 0.022755 | 0.022755 | 0.022755 | 0.0 | 0.10 Other | | 0.9895 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7384 ave 7384 max 7384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43466 ave 43466 max 43466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43466 Ave neighs/atom = 374.707 Neighbor list builds = 172 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 156279 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 156279 -404.59755 -404.59755 369.49345 -330.46069 -299.09168 1738.0327 -404.59755 0 156300 -404.60506 -404.60506 58.322844 44.471843 -39.041749 169.53844 -404.60506 0 156400 -404.60584 -404.60584 -15.503855 -12.488315 8.1197203 -42.14297 -404.60584 0 156500 -404.60585 -404.60585 2.6501675 -1.1170377 6.1298066 2.9377335 -404.60585 0 156600 -404.60585 -404.60585 0.8358632 6.9939403 -4.3504725 -0.13587824 -404.60585 0 156700 -404.60585 -404.60585 0.6305298 0.68172483 0.69176455 0.51810002 -404.60585 0 156800 -404.60585 -404.60585 -0.39214611 0.02381818 0.066144295 -1.2664008 -404.60585 0 156900 -404.60585 -404.60585 -0.31407725 -0.027151921 -0.0055761098 -0.90950372 -404.60585 0 157000 -404.60585 -404.60585 0.051114895 0.0054486627 0.055091974 0.09280405 -404.60585 0 157100 -404.60585 -404.60585 -0.054760778 -0.14649449 -0.048721881 0.030934037 -404.60585 0 157200 -404.60585 -404.60585 -0.0015545067 -0.00034705931 -0.0093299488 0.0050134879 -404.60585 0 157264 -404.60585 -404.60585 0.00042738133 -0.0048318666 -0.001958181 0.0080721915 -404.60585 0 Loop time of 20.7261 on 1 procs for 985 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.597552859 -404.605852706 -404.605852706 Force two-norm initial, final = 1.60565 9.34471e-06 Force max component initial, final = 1.48433 6.89229e-06 Final line search alpha, max atom move = 1 6.89229e-06 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.909 | 17.909 | 17.909 | 0.0 | 86.41 Neigh | 0.80779 | 0.80779 | 0.80779 | 0.0 | 3.90 Comm | 0.54464 | 0.54464 | 0.54464 | 0.0 | 2.63 Output | 0.00046396 | 0.00046396 | 0.00046396 | 0.0 | 0.00 Modify | 0.022582 | 0.022582 | 0.022582 | 0.0 | 0.11 Other | | 1.442 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7384 ave 7384 max 7384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43419 ave 43419 max 43419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43419 Ave neighs/atom = 374.302 Neighbor list builds = 98 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 157264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 157264 -404.41702 -404.41702 370.97691 -439.18003 -240.98845 1793.0992 -404.41702 0 157300 -404.42516 -404.42516 13.80516 14.08618 19.903591 7.4257102 -404.42516 0 157400 -404.42561 -404.42561 -7.1745282 -3.8662001 -6.5808161 -11.076568 -404.42561 0 157500 -404.42562 -404.42562 3.6943217 7.4026504 -2.1951076 5.8754223 -404.42562 0 157600 -404.42562 -404.42562 -0.72913986 -0.54199348 2.1867554 -3.8321815 -404.42562 0 157700 -404.42562 -404.42562 1.5820691 1.0956977 0.33616231 3.3143474 -404.42562 0 157800 -404.42562 -404.42562 0.25203867 -0.024721432 0.16166699 0.61917045 -404.42562 0 157900 -404.42562 -404.42562 -0.20482244 -0.08099401 0.030922475 -0.56439579 -404.42562 0 158000 -404.42562 -404.42562 0.016728562 0.0078973567 -0.037376249 0.079664577 -404.42562 0 158100 -404.42562 -404.42562 0.013718185 -0.020796506 -0.023184288 0.08513535 -404.42562 0 158200 -404.42562 -404.42562 -0.028275831 -0.0023776972 0.042896393 -0.12534619 -404.42562 0 158300 -404.42562 -404.42562 -0.014006517 -0.0094772962 -0.023303716 -0.0092385384 -404.42562 0 158400 -404.42562 -404.42562 -4.095931e-05 -6.0462133e-05 -5.2553933e-05 -9.8618633e-06 -404.42562 0 158418 -404.42562 -404.42562 1.0056837e-06 7.1079371e-07 1.2955151e-06 1.0107421e-06 -404.42562 0 Loop time of 24.3432 on 1 procs for 1154 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.417015872 -404.42562497 -404.42562497 Force two-norm initial, final = 1.66528 3.06307e-09 Force max component initial, final = 1.53183 1.10709e-09 Final line search alpha, max atom move = 1 1.10709e-09 Iterations, force evaluations = 1154 2308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.03 | 21.03 | 21.03 | 0.0 | 86.39 Neigh | 1.2592 | 1.2592 | 1.2592 | 0.0 | 5.17 Comm | 0.5786 | 0.5786 | 0.5786 | 0.0 | 2.38 Output | 0.0006175 | 0.0006175 | 0.0006175 | 0.0 | 0.00 Modify | 0.002636 | 0.002636 | 0.002636 | 0.0 | 0.01 Other | | 1.472 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7393 ave 7393 max 7393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43388 ave 43388 max 43388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43388 Ave neighs/atom = 374.034 Neighbor list builds = 126 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 158418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 158418 -404.24132 -404.24132 353.81225 -514.2313 -195.10316 1770.7712 -404.24132 0 158500 -404.24947 -404.24947 -10.455858 -34.014066 13.636673 -10.99018 -404.24947 0 158600 -404.24951 -404.24951 -1.7849389 2.1759122 -1.1014464 -6.4292824 -404.24951 0 158700 -404.24951 -404.24951 -2.4451361 -2.5692944 -0.33944051 -4.4266734 -404.24951 0 158800 -404.24951 -404.24951 1.0251143 0.99525067 -0.072563034 2.1526554 -404.24951 0 158900 -404.24951 -404.24951 0.039378538 -0.47714196 0.19831105 0.39696653 -404.24951 0 159000 -404.24951 -404.24951 -0.22006019 -0.31224147 0.068373795 -0.41631288 -404.24951 0 159074 -404.24951 -404.24951 -0.011995425 0.0014995268 -0.0021176189 -0.035368184 -404.24951 0 Loop time of 14.1448 on 1 procs for 656 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.241322669 -404.249514992 -404.249514992 Force two-norm initial, final = 1.65674 3.19934e-05 Force max component initial, final = 1.51324 3.0218e-05 Final line search alpha, max atom move = 1 3.0218e-05 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.976 | 11.976 | 11.976 | 0.0 | 84.67 Neigh | 0.87275 | 0.87275 | 0.87275 | 0.0 | 6.17 Comm | 0.3793 | 0.3793 | 0.3793 | 0.0 | 2.68 Output | 0.00028062 | 0.00028062 | 0.00028062 | 0.0 | 0.00 Modify | 0.001462 | 0.001462 | 0.001462 | 0.0 | 0.01 Other | | 0.915 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7393 ave 7393 max 7393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 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 : 159074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 159074 -404.07737 -404.07737 345.82086 -529.29625 -135.81574 1702.5746 -404.07737 0 159100 -404.08413 -404.08413 14.417365 7.1509181 13.003442 23.097735 -404.08413 0 159200 -404.08463 -404.08463 -26.346791 -47.971412 -7.022435 -24.046527 -404.08463 0 159300 -404.08466 -404.08466 1.500107 -1.9144628 -0.27545512 6.6902389 -404.08466 0 159400 -404.08466 -404.08466 0.064645779 -3.5782402 0.15536516 3.6168124 -404.08466 0 159500 -404.08466 -404.08466 -1.1066013 -0.36703606 -2.224398 -0.72836988 -404.08466 0 159600 -404.08466 -404.08466 -0.1346464 -0.056409771 0.038983226 -0.38651264 -404.08466 0 159700 -404.08466 -404.08466 0.03236675 0.010952007 0.023840766 0.062307477 -404.08466 0 159800 -404.08466 -404.08466 0.00014425652 0.0024113066 0.0081001238 -0.010078661 -404.08466 0 159900 -404.08466 -404.08466 -0.00015792968 0.0052856682 -0.0043768129 -0.0013826443 -404.08466 0 160000 -404.08466 -404.08466 0.00012251213 0.0019755663 -0.0012311305 -0.00037689946 -404.08466 0 160100 -404.08466 -404.08466 7.1545522e-06 7.9083663e-05 6.0629628e-05 -0.00011824963 -404.08466 0 160200 -404.08466 -404.08466 -8.7184608e-08 -5.6998815e-07 1.3985392e-07 1.6858041e-07 -404.08466 0 160242 -404.08466 -404.08466 -4.2831438e-09 -5.8555728e-09 1.3063213e-08 -2.0057072e-08 -404.08466 0 Loop time of 24.3513 on 1 procs for 1168 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.077365514 -404.084658453 -404.084658453 Force two-norm initial, final = 1.59497 5.33714e-11 Force max component initial, final = 1.45546 1.7143e-11 Final line search alpha, max atom move = 1 1.7143e-11 Iterations, force evaluations = 1168 2336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.088 | 21.088 | 21.088 | 0.0 | 86.60 Neigh | 0.90999 | 0.90999 | 0.90999 | 0.0 | 3.74 Comm | 0.88686 | 0.88686 | 0.88686 | 0.0 | 3.64 Output | 0.00061679 | 0.00061679 | 0.00061679 | 0.0 | 0.00 Modify | 0.002661 | 0.002661 | 0.002661 | 0.0 | 0.01 Other | | 1.463 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7403 ave 7403 max 7403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43322 ave 43322 max 43322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43322 Ave neighs/atom = 373.466 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 : 160242 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160242 -403.93035 -403.93035 313.97533 -511.40404 -98.404194 1551.7342 -403.93035 0 160300 -403.93607 -403.93607 -18.856198 -18.635525 -21.434735 -16.498333 -403.93607 0 160400 -403.93628 -403.93628 16.451574 -4.2204813 30.226303 23.348901 -403.93628 0 160500 -403.93628 -403.93628 -0.43967344 -1.4577869 0.78092779 -0.64216123 -403.93628 0 160600 -403.93628 -403.93628 0.15931412 -0.13144595 0.18059385 0.42879445 -403.93628 0 160700 -403.93628 -403.93628 0.053541134 -0.67822776 0.0013985655 0.83745259 -403.93628 0 160800 -403.93628 -403.93628 0.020117087 -0.023264983 0.068502945 0.0151133 -403.93628 0 160900 -403.93628 -403.93628 -0.052632149 -0.030228694 -0.088302908 -0.039364845 -403.93628 0 160940 -403.93628 -403.93628 0.0079805458 0.0026723794 0.012687617 0.0085816406 -403.93628 0 Loop time of 14.8723 on 1 procs for 698 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.930345015 -403.936284473 -403.936284473 Force two-norm initial, final = 1.45871 1.75589e-05 Force max component initial, final = 1.32695 1.08521e-05 Final line search alpha, max atom move = 1 1.08521e-05 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.631 | 12.631 | 12.631 | 0.0 | 84.93 Neigh | 0.83913 | 0.83913 | 0.83913 | 0.0 | 5.64 Comm | 0.4312 | 0.4312 | 0.4312 | 0.0 | 2.90 Output | 0.00033665 | 0.00033665 | 0.00033665 | 0.0 | 0.00 Modify | 0.0015554 | 0.0015554 | 0.0015554 | 0.0 | 0.01 Other | | 0.9694 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7431 ave 7431 max 7431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43310 ave 43310 max 43310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43310 Ave neighs/atom = 373.362 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 : 160940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 160940 -403.80382 -403.80382 254.94935 -479.1477 -87.655759 1331.6515 -403.80382 0 161000 -403.80805 -403.80805 7.1682226 -19.213331 38.274456 2.4435432 -403.80805 0 161100 -403.80818 -403.80818 -0.98500874 2.2276325 -1.9945048 -3.1881539 -403.80818 0 161200 -403.80818 -403.80818 0.08234419 -3.2370075 2.7583906 0.72564953 -403.80818 0 161300 -403.80818 -403.80818 0.60899941 -0.10767666 0.77414518 1.1605297 -403.80818 0 161400 -403.80818 -403.80818 -0.39319228 -0.51541525 -0.59966525 -0.06449634 -403.80818 0 161500 -403.80818 -403.80818 -0.28965054 -0.44700671 -0.50465807 0.082713164 -403.80818 0 161600 -403.80818 -403.80818 0.041201475 0.00025958048 0.024990858 0.098353987 -403.80818 0 161647 -403.80818 -403.80818 -0.013937396 -0.034544604 0.010689554 -0.017957137 -403.80818 0 Loop time of 14.9346 on 1 procs for 707 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.803817571 -403.808184429 -403.808184429 Force two-norm initial, final = 1.26338 6.01443e-05 Force max component initial, final = 1.13909 2.9562e-05 Final line search alpha, max atom move = 1 2.9562e-05 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.965 | 12.965 | 12.965 | 0.0 | 86.81 Neigh | 0.5694 | 0.5694 | 0.5694 | 0.0 | 3.81 Comm | 0.41436 | 0.41436 | 0.41436 | 0.0 | 2.77 Output | 0.00036788 | 0.00036788 | 0.00036788 | 0.0 | 0.00 Modify | 0.0015893 | 0.0015893 | 0.0015893 | 0.0 | 0.01 Other | | 0.9842 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7423 ave 7423 max 7423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 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 : 161647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 161647 -403.70002 -403.70002 205.70341 -401.67905 -65.421688 1084.211 -403.70002 0 161700 -403.70283 -403.70283 -17.238056 19.974553 -80.259641 8.5709193 -403.70283 0 161800 -403.70294 -403.70294 -1.2132909 -5.8163 -0.16358227 2.3400097 -403.70294 0 161900 -403.70294 -403.70294 1.0904831 -2.8228362 2.4087508 3.6855346 -403.70294 0 162000 -403.70294 -403.70294 -0.87536564 -0.83569908 -0.31537775 -1.4750201 -403.70294 0 162100 -403.70294 -403.70294 -0.011820249 -0.071094174 0.002882006 0.032751422 -403.70294 0 162200 -403.70294 -403.70294 0.019822109 0.032742557 0.019721495 0.0070022754 -403.70294 0 162300 -403.70294 -403.70294 -0.0014430819 0.016921214 -0.031595716 0.010345257 -403.70294 0 162344 -403.70294 -403.70294 -0.0029018608 -0.028688435 0.013269354 0.0067134982 -403.70294 0 Loop time of 14.9556 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 = -403.70001775 -403.70294109 -403.70294109 Force two-norm initial, final = 1.03235 3.58517e-05 Force max component initial, final = 0.927658 2.45545e-05 Final line search alpha, max atom move = 1 2.45545e-05 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.615 | 12.615 | 12.615 | 0.0 | 84.35 Neigh | 0.9297 | 0.9297 | 0.9297 | 0.0 | 6.22 Comm | 0.37603 | 0.37603 | 0.37603 | 0.0 | 2.51 Output | 0.00034213 | 0.00034213 | 0.00034213 | 0.0 | 0.00 Modify | 0.0016544 | 0.0016544 | 0.0016544 | 0.0 | 0.01 Other | | 1.032 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7424 ave 7424 max 7424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 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 : 162344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 162344 -403.62072 -403.62072 164.61348 -308.44139 -41.506654 843.78848 -403.62072 0 162400 -403.62239 -403.62239 -2.0890935 -20.74978 23.424156 -8.9416558 -403.62239 0 162500 -403.62245 -403.62245 -6.313167 -5.7985257 -13.505378 0.36440298 -403.62245 0 162600 -403.62245 -403.62245 -1.9442445 -1.4831441 -1.6742821 -2.6753072 -403.62245 0 162700 -403.62245 -403.62245 0.2868351 0.92909806 0.054475434 -0.12306819 -403.62245 0 162800 -403.62245 -403.62245 -0.095085272 0.011009422 -0.097978645 -0.19828659 -403.62245 0 162900 -403.62245 -403.62245 -0.050001226 -0.057372317 -0.049673399 -0.042957964 -403.62245 0 163000 -403.62245 -403.62245 -0.084458271 0.0073558633 -0.081039601 -0.17969107 -403.62245 0 163100 -403.62245 -403.62245 0.057653022 0.069254109 0.040350677 0.063354281 -403.62245 0 163119 -403.62245 -403.62245 -0.04892028 -0.061576997 -0.038526711 -0.046657133 -403.62245 0 Loop time of 16.3464 on 1 procs for 775 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.620717925 -403.622448625 -403.622448625 Force two-norm initial, final = 0.80087 9.45155e-05 Force max component initial, final = 0.722098 5.27107e-05 Final line search alpha, max atom move = 1 5.27107e-05 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.101 | 14.101 | 14.101 | 0.0 | 86.26 Neigh | 0.69202 | 0.69202 | 0.69202 | 0.0 | 4.23 Comm | 0.49453 | 0.49453 | 0.49453 | 0.0 | 3.03 Output | 0.00037861 | 0.00037861 | 0.00037861 | 0.0 | 0.00 Modify | 0.0017343 | 0.0017343 | 0.0017343 | 0.0 | 0.01 Other | | 1.057 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7424 ave 7424 max 7424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 Neighbor list builds = 88 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 163119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 163119 -403.56713 -403.56713 102.31727 -216.16847 -31.468747 554.58903 -403.56713 0 163200 -403.56789 -403.56789 0.52934317 2.6160554 6.9755779 -8.0036038 -403.56789 0 163300 -403.56791 -403.56791 1.6652568 2.9044783 4.3265779 -2.2352857 -403.56791 0 163400 -403.56791 -403.56791 4.282686 3.252261 3.3562566 6.2395405 -403.56791 0 163500 -403.56791 -403.56791 -0.12551809 -0.32925835 -0.40318256 0.35588663 -403.56791 0 163600 -403.56791 -403.56791 0.33610164 -0.15188449 0.46372805 0.69646136 -403.56791 0 163700 -403.56791 -403.56791 -0.016320776 -0.066283845 -0.032007836 0.049329352 -403.56791 0 163800 -403.56791 -403.56791 5.4731419e-05 0.0011420401 0.00086615275 -0.0018439986 -403.56791 0 163900 -403.56791 -403.56791 1.7916732e-08 -3.6234151e-07 -7.8591673e-07 1.2020084e-06 -403.56791 0 164000 -403.56791 -403.56791 6.5868609e-09 6.9820312e-10 1.6572908e-08 2.4894719e-09 -403.56791 0 164083 -403.56791 -403.56791 4.0638673e-11 -3.1994878e-09 -2.2532036e-09 5.5746075e-09 -403.56791 0 Loop time of 20.5507 on 1 procs for 964 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.567130514 -403.567909024 -403.567909024 Force two-norm initial, final = 0.531554 1.11539e-11 Force max component initial, final = 0.474685 4.77122e-12 Final line search alpha, max atom move = 1 4.77122e-12 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.276 | 17.276 | 17.276 | 0.0 | 84.07 Neigh | 1.0205 | 1.0205 | 1.0205 | 0.0 | 4.97 Comm | 0.63298 | 0.63298 | 0.63298 | 0.0 | 3.08 Output | 0.000453 | 0.000453 | 0.000453 | 0.0 | 0.00 Modify | 0.0022616 | 0.0022616 | 0.0022616 | 0.0 | 0.01 Other | | 1.618 | | | 7.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 Neighbor list builds = 127 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 : 164083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164083 -403.53995 -403.53995 72.142764 -91.884199 -2.9131378 311.22563 -403.53995 0 164100 -403.54015 -403.54015 -10.151546 -16.751591 -3.673915 -10.029133 -403.54015 0 164200 -403.54018 -403.54018 0.70909943 0.90974617 -0.42814093 1.645693 -403.54018 0 164300 -403.54018 -403.54018 -0.23201425 -0.45968118 0.002321194 -0.23868277 -403.54018 0 164400 -403.54018 -403.54018 0.024333421 0.013024679 -0.0013206566 0.06129624 -403.54018 0 164440 -403.54018 -403.54018 0.0093613098 -0.023431129 -0.019471993 0.070987051 -403.54018 0 Loop time of 7.42035 on 1 procs for 357 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.539951515 -403.540177992 -403.540177992 Force two-norm initial, final = 0.288618 7.69498e-05 Force max component initial, final = 0.266413 6.0765e-05 Final line search alpha, max atom move = 1 6.0765e-05 Iterations, force evaluations = 357 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7042 | 6.7042 | 6.7042 | 0.0 | 90.35 Neigh | 0.20234 | 0.20234 | 0.20234 | 0.0 | 2.73 Comm | 0.16694 | 0.16694 | 0.16694 | 0.0 | 2.25 Output | 0.00020194 | 0.00020194 | 0.00020194 | 0.0 | 0.00 Modify | 0.00080156 | 0.00080156 | 0.00080156 | 0.0 | 0.01 Other | | 0.3459 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 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 : 164440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 164440 -403.53969 -403.53969 7.3006301 9.8986074 1.9781532 10.02513 -403.53969 0 164500 -403.5397 -403.5397 -0.92512003 -1.6670133 1.4541119 -2.5624587 -403.5397 0 164600 -403.5397 -403.5397 2.0480588 -0.45991459 4.3291277 2.2749632 -403.5397 0 164700 -403.5397 -403.5397 -2.1498749 -3.1526188 -2.0635607 -1.233445 -403.5397 0 164800 -403.5397 -403.5397 -0.41589326 -0.042998117 0.27846902 -1.4831507 -403.5397 0 164900 -403.5397 -403.5397 -0.0015287518 -0.012213736 0.065290862 -0.057663381 -403.5397 0 165000 -403.5397 -403.5397 -0.0065952166 -0.0015058698 -0.0090185237 -0.0092612562 -403.5397 0 165100 -403.5397 -403.5397 -0.00017270224 -0.00031134248 -0.00023039249 2.3628231e-05 -403.5397 0 165200 -403.5397 -403.5397 2.226949e-05 3.4239219e-05 2.0129493e-05 1.2439759e-05 -403.5397 0 165300 -403.5397 -403.5397 3.5346366e-09 -1.1400492e-09 2.3623503e-09 9.3816089e-09 -403.5397 0 165327 -403.5397 -403.5397 -1.7036473e-09 -5.1100973e-09 -2.0616317e-09 2.0607871e-09 -403.5397 0 Loop time of 17.8886 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 = -403.539685422 -403.53970227 -403.53970227 Force two-norm initial, final = 0.0243865 6.11108e-12 Force max component initial, final = 0.00858223 4.37462e-12 Final line search alpha, max atom move = 1 4.37462e-12 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.293 | 16.293 | 16.293 | 0.0 | 91.08 Neigh | 0.095652 | 0.095652 | 0.095652 | 0.0 | 0.53 Comm | 0.45386 | 0.45386 | 0.45386 | 0.0 | 2.54 Output | 0.0004344 | 0.0004344 | 0.0004344 | 0.0 | 0.00 Modify | 0.0020676 | 0.0020676 | 0.0020676 | 0.0 | 0.01 Other | | 1.044 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43276 ave 43276 max 43276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43276 Ave neighs/atom = 373.069 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 : 165327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 165327 -403.56629 -403.56629 -50.798252 102.82801 9.8424121 -265.06518 -403.56629 0 165400 -403.56648 -403.56648 8.8254703 5.3319343 8.0417036 13.102773 -403.56648 0 165500 -403.56649 -403.56649 0.18790683 1.0238556 0.52535992 -0.98549501 -403.56649 0 165600 -403.56649 -403.56649 -0.66579586 -0.80745569 -1.9613494 0.77141751 -403.56649 0 165700 -403.56649 -403.56649 -0.022986292 0.0008936991 -0.041957142 -0.027895432 -403.56649 0 165800 -403.56649 -403.56649 0.028554523 0.049126614 -0.055518164 0.09205512 -403.56649 0 165900 -403.56649 -403.56649 0.0018317686 0.0028518529 0.0012899955 0.0013534574 -403.56649 0 166000 -403.56649 -403.56649 -0.0002610985 -0.00021313613 -0.00016211371 -0.00040804568 -403.56649 0 166100 -403.56649 -403.56649 -1.2424397e-07 -4.8117685e-07 -3.6857549e-07 4.7702044e-07 -403.56649 0 166127 -403.56649 -403.56649 -4.2549356e-08 9.8582991e-08 -1.0817983e-07 -1.1805122e-07 -403.56649 0 Loop time of 16.6285 on 1 procs for 800 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.566288674 -403.566490321 -403.566490321 Force two-norm initial, final = 0.254653 2.1356e-10 Force max component initial, final = 0.226916 1.01063e-10 Final line search alpha, max atom move = 1 1.01063e-10 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.602 | 14.602 | 14.602 | 0.0 | 87.81 Neigh | 0.46495 | 0.46495 | 0.46495 | 0.0 | 2.80 Comm | 0.44461 | 0.44461 | 0.44461 | 0.0 | 2.67 Output | 0.0003922 | 0.0003922 | 0.0003922 | 0.0 | 0.00 Modify | 0.018022 | 0.018022 | 0.018022 | 0.0 | 0.11 Other | | 1.098 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43288 ave 43288 max 43288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43288 Ave neighs/atom = 373.172 Neighbor list builds = 67 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 166127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 166127 -403.61951 -403.61951 -113.73798 197.34902 15.872884 -554.43585 -403.61951 0 166200 -403.62025 -403.62025 30.242602 20.834465 32.42274 37.470601 -403.62025 0 166300 -403.62028 -403.62028 10.263397 6.6472819 12.355904 11.787006 -403.62028 0 166400 -403.62028 -403.62028 -3.6654436 -3.7437253 -3.2228448 -4.0297606 -403.62028 0 166500 -403.62028 -403.62028 -0.5186746 -0.64993138 -0.50684846 -0.39924395 -403.62028 0 166600 -403.62028 -403.62028 0.33721995 0.20951121 0.18360548 0.61854317 -403.62028 0 166700 -403.62028 -403.62028 -0.12762272 -0.10444554 -0.12844994 -0.14997268 -403.62028 0 166800 -403.62028 -403.62028 -0.0037149379 0.01224355 -0.0057380254 -0.017650338 -403.62028 0 166900 -403.62028 -403.62028 -2.3863039e-05 0.0011774708 -0.00094453909 -0.00030452078 -403.62028 0 167000 -403.62028 -403.62028 -3.5473119e-09 4.4653585e-08 -3.7738959e-08 -1.7556561e-08 -403.62028 0 167065 -403.62028 -403.62028 1.2510334e-08 -4.442636e-09 2.8268664e-08 1.3704975e-08 -403.62028 0 Loop time of 20.0316 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 = -403.619514728 -403.620283999 -403.620283999 Force two-norm initial, final = 0.524074 2.73055e-11 Force max component initial, final = 0.474614 2.41968e-11 Final line search alpha, max atom move = 1 2.41968e-11 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.485 | 17.485 | 17.485 | 0.0 | 87.29 Neigh | 1.0901 | 1.0901 | 1.0901 | 0.0 | 5.44 Comm | 0.50077 | 0.50077 | 0.50077 | 0.0 | 2.50 Output | 0.020927 | 0.020927 | 0.020927 | 0.0 | 0.10 Modify | 0.0021524 | 0.0021524 | 0.0021524 | 0.0 | 0.01 Other | | 0.9326 | | | 4.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43300 ave 43300 max 43300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43300 Ave neighs/atom = 373.276 Neighbor list builds = 128 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 167065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167065 -403.69862 -403.69862 -158.42573 296.1694 35.904547 -807.35114 -403.69862 0 167100 -403.70017 -403.70017 13.253701 13.716802 12.92806 13.116242 -403.70017 0 167200 -403.70028 -403.70028 5.4044331 15.700228 9.767617 -9.2545459 -403.70028 0 167300 -403.70028 -403.70028 -1.1565019 -1.7062826 -1.7319829 -0.031240246 -403.70028 0 167400 -403.70028 -403.70028 -0.61336371 -0.51152176 -0.27575558 -1.0528138 -403.70028 0 167500 -403.70028 -403.70028 0.2618789 0.56971444 0.052697897 0.16322435 -403.70028 0 167600 -403.70028 -403.70028 0.00020155751 0.0012353794 0.0013118187 -0.0019425256 -403.70028 0 167700 -403.70028 -403.70028 3.1370317e-08 -7.5814256e-08 1.67289e-07 2.636204e-09 -403.70028 0 167800 -403.70028 -403.70028 -2.4296319e-08 -2.6389916e-08 -1.2497878e-08 -3.4001164e-08 -403.70028 0 167840 -403.70028 -403.70028 -5.1103696e-09 -6.0101197e-09 -5.3587322e-09 -3.9622569e-09 -403.70028 0 Loop time of 16.1513 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 = -403.698615591 -403.700279728 -403.700279728 Force two-norm initial, final = 0.766195 1.23221e-11 Force max component initial, final = 0.691034 5.14282e-12 Final line search alpha, max atom move = 1 5.14282e-12 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.727 | 13.727 | 13.727 | 0.0 | 84.99 Neigh | 0.72958 | 0.72958 | 0.72958 | 0.0 | 4.52 Comm | 0.45965 | 0.45965 | 0.45965 | 0.0 | 2.85 Output | 0.0003922 | 0.0003922 | 0.0003922 | 0.0 | 0.00 Modify | 0.0018001 | 0.0018001 | 0.0018001 | 0.0 | 0.01 Other | | 1.233 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7441 ave 7441 max 7441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43288 ave 43288 max 43288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43288 Ave neighs/atom = 373.172 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 : 167840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 167840 -403.80222 -403.80222 -210.93525 375.87143 46.266243 -1054.9434 -403.80222 0 167900 -403.80494 -403.80494 16.135857 16.267567 40.513347 -8.3733444 -403.80494 0 168000 -403.80506 -403.80506 9.4824389 23.161593 11.151353 -5.86563 -403.80506 0 168100 -403.80507 -403.80507 2.1836874 2.7814468 1.0538462 2.7157691 -403.80507 0 168200 -403.80508 -403.80508 0.6628232 0.1087994 2.0249316 -0.1452614 -403.80508 0 168300 -403.80508 -403.80508 0.090279701 -0.28490051 -0.28120236 0.83694197 -403.80508 0 168400 -403.80508 -403.80508 0.044790321 -0.0077967073 0.036333885 0.10583379 -403.80508 0 168500 -403.80508 -403.80508 -0.00088754948 -0.0023165118 -9.0676958e-05 -0.00025545972 -403.80508 0 168600 -403.80508 -403.80508 1.5971676e-05 0.0001044868 -5.9195704e-05 2.6239369e-06 -403.80508 0 168694 -403.80508 -403.80508 8.0708611e-08 -4.2731755e-08 1.8562587e-07 9.9231717e-08 -403.80508 0 Loop time of 18.7149 on 1 procs for 854 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.802219647 -403.805075739 -403.805075739 Force two-norm initial, final = 0.997531 1.84447e-10 Force max component initial, final = 0.902805 1.5883e-10 Final line search alpha, max atom move = 1 1.5883e-10 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.724 | 15.724 | 15.724 | 0.0 | 84.02 Neigh | 1.4089 | 1.4089 | 1.4089 | 0.0 | 7.53 Comm | 0.49063 | 0.49063 | 0.49063 | 0.0 | 2.62 Output | 0.00040436 | 0.00040436 | 0.00040436 | 0.0 | 0.00 Modify | 0.0020163 | 0.0020163 | 0.0020163 | 0.0 | 0.01 Other | | 1.089 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7440 ave 7440 max 7440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43276 ave 43276 max 43276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43276 Ave neighs/atom = 373.069 Neighbor list builds = 182 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 : 168694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 168694 -403.92883 -403.92883 -244.13995 448.29983 79.042523 -1259.7622 -403.92883 0 168700 -403.93164 -403.93164 -142.58661 -41.830002 -318.21954 -67.710285 -403.93164 0 168800 -403.93289 -403.93289 13.184524 18.786891 24.467455 -3.7007734 -403.93289 0 168900 -403.933 -403.933 3.709146 5.2237727 8.0461183 -2.1424531 -403.933 0 169000 -403.933 -403.933 -2.7627705 -0.93220096 -9.2168528 1.8607424 -403.933 0 169100 -403.93301 -403.93301 -0.61015439 2.1099218 -6.2427158 2.3023308 -403.93301 0 169200 -403.93301 -403.93301 0.073461688 -1.8991449 -0.208465 2.3279949 -403.93301 0 169300 -403.93301 -403.93301 0.20145615 0.51881164 0.33809434 -0.25253754 -403.93301 0 169400 -403.93301 -403.93301 0.37022484 0.38225876 0.24756826 0.48084751 -403.93301 0 169500 -403.93301 -403.93301 -0.019948654 0.0079794356 -0.005841163 -0.061984235 -403.93301 0 169600 -403.93301 -403.93301 -0.0067179705 -0.015313715 -0.0097847187 0.0049445225 -403.93301 0 169700 -403.93301 -403.93301 -0.023148929 -0.02412866 -0.015654982 -0.029663145 -403.93301 0 169800 -403.93301 -403.93301 -0.0090046186 -0.0029055157 -0.004339171 -0.019769169 -403.93301 0 169900 -403.93301 -403.93301 -6.8368249e-05 1.2493061e-05 -0.0003469597 0.00012936189 -403.93301 0 170000 -403.93301 -403.93301 8.2265238e-09 -2.9578824e-07 -2.1798063e-07 5.3844844e-07 -403.93301 0 170100 -403.93301 -403.93301 -4.3065354e-08 -4.8149529e-07 3.3556178e-07 1.6737456e-08 -403.93301 0 170101 -403.93301 -403.93301 2.7578051e-08 3.2886076e-08 3.8676148e-08 1.1171928e-08 -403.93301 0 Loop time of 29.7262 on 1 procs for 1407 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.928832602 -403.933007689 -403.933007689 Force two-norm initial, final = 1.19264 9.13611e-11 Force max component initial, final = 1.07785 3.30848e-11 Final line search alpha, max atom move = 1 3.30848e-11 Iterations, force evaluations = 1407 2814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.784 | 25.784 | 25.784 | 0.0 | 86.74 Neigh | 1.3299 | 1.3299 | 1.3299 | 0.0 | 4.47 Comm | 0.82037 | 0.82037 | 0.82037 | 0.0 | 2.76 Output | 0.00071645 | 0.00071645 | 0.00071645 | 0.0 | 0.00 Modify | 0.0031626 | 0.0031626 | 0.0031626 | 0.0 | 0.01 Other | | 1.788 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43244 ave 43244 max 43244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43244 Ave neighs/atom = 372.793 Neighbor list builds = 175 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 : 170101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170101 -404.07588 -404.07588 -289.76638 474.57947 103.78282 -1447.6614 -404.07588 0 170200 -404.08134 -404.08134 -28.684278 -37.512957 1.8148722 -50.354748 -404.08134 0 170300 -404.08145 -404.08145 4.1026894 4.2911591 -5.9546155 13.971525 -404.08145 0 170400 -404.08146 -404.08146 0.78247444 -1.0039818 -4.6851043 8.0365095 -404.08146 0 170500 -404.08146 -404.08146 2.2352154 0.84455419 0.7252204 5.1358717 -404.08146 0 170600 -404.08146 -404.08146 0.43029933 0.30761286 0.5745503 0.40873483 -404.08146 0 170700 -404.08146 -404.08146 2.7798824 2.8276502 3.2095579 2.3024391 -404.08146 0 170800 -404.08146 -404.08146 -0.30775335 -0.52948559 -0.55629923 0.16252476 -404.08146 0 170900 -404.08146 -404.08146 -0.06159261 0.033562193 0.052256032 -0.27059606 -404.08146 0 170923 -404.08146 -404.08146 -0.048510558 -0.064811603 -0.05570775 -0.025012321 -404.08146 0 Loop time of 17.8484 on 1 procs for 822 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.075882019 -404.081461521 -404.081461521 Force two-norm initial, final = 1.36027 8.10989e-05 Force max component initial, final = 1.2383 5.5411e-05 Final line search alpha, max atom move = 1 5.5411e-05 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.738 | 14.738 | 14.738 | 0.0 | 82.57 Neigh | 1.2493 | 1.2493 | 1.2493 | 0.0 | 7.00 Comm | 0.46027 | 0.46027 | 0.46027 | 0.0 | 2.58 Output | 0.00041914 | 0.00041914 | 0.00041914 | 0.0 | 0.00 Modify | 0.022319 | 0.022319 | 0.022319 | 0.0 | 0.13 Other | | 1.378 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7403 ave 7403 max 7403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43224 ave 43224 max 43224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43224 Ave neighs/atom = 372.621 Neighbor list builds = 158 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 170923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 170923 -404.23987 -404.23987 -315.46828 486.38065 136.80828 -1569.5938 -404.23987 0 171000 -404.24646 -404.24646 -16.666632 -30.377657 -54.178528 34.55629 -404.24646 0 171100 -404.24666 -404.24666 12.365674 4.4073671 32.496304 0.19334996 -404.24666 0 171200 -404.24668 -404.24668 0.34782371 -0.073750481 -1.6160694 2.733291 -404.24668 0 171300 -404.24668 -404.24668 -1.0539978 -2.1680355 0.0014979646 -0.99545568 -404.24668 0 171400 -404.24668 -404.24668 -0.28220324 -0.48510791 -0.19678778 -0.16471404 -404.24668 0 171500 -404.24668 -404.24668 0.030185176 0.023583601 0.024939696 0.042032231 -404.24668 0 171600 -404.24668 -404.24668 -0.014533936 -0.0064620059 0.0039847999 -0.041124602 -404.24668 0 171700 -404.24668 -404.24668 -0.061157131 0.031471324 0.0018291844 -0.2167719 -404.24668 0 171800 -404.24668 -404.24668 -2.3914041e-05 2.1560811e-05 -7.3928857e-05 -1.9374075e-05 -404.24668 0 171900 -404.24668 -404.24668 3.3196079e-08 3.2936058e-08 3.123728e-08 3.5414898e-08 -404.24668 0 171980 -404.24668 -404.24668 6.1467962e-09 9.0765615e-09 6.5392457e-09 2.8245815e-09 -404.24668 0 Loop time of 22.7951 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 = -404.239873949 -404.246683452 -404.246683452 Force two-norm initial, final = 1.47079 1.40268e-11 Force max component initial, final = 1.3422 7.75731e-12 Final line search alpha, max atom move = 1 7.75731e-12 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.306 | 19.306 | 19.306 | 0.0 | 84.69 Neigh | 1.5565 | 1.5565 | 1.5565 | 0.0 | 6.83 Comm | 0.54378 | 0.54378 | 0.54378 | 0.0 | 2.39 Output | 0.000489 | 0.000489 | 0.000489 | 0.0 | 0.00 Modify | 0.022763 | 0.022763 | 0.022763 | 0.0 | 0.10 Other | | 1.366 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7403 ave 7403 max 7403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43260 ave 43260 max 43260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43260 Ave neighs/atom = 372.931 Neighbor list builds = 186 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 : 171980 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 171980 -404.41563 -404.41563 -339.66103 454.45973 174.89993 -1648.3427 -404.41563 0 172000 -404.42215 -404.42215 -72.467931 45.912251 -80.948253 -182.36779 -404.42215 0 172100 -404.42327 -404.42327 -63.253362 -126.0849 -10.475283 -53.199908 -404.42327 0 172200 -404.42336 -404.42336 -3.722267 16.639224 -9.9800868 -17.825938 -404.42336 0 172300 -404.42337 -404.42337 0.94835373 0.035642815 3.5199964 -0.71057803 -404.42337 0 172400 -404.42337 -404.42337 1.3821005 1.6217527 0.14797868 2.3765702 -404.42337 0 172500 -404.42337 -404.42337 -2.2614254 -1.5256917 -3.6434472 -1.6151374 -404.42337 0 172600 -404.42337 -404.42337 1.043266 1.1440714 1.2011402 0.78458655 -404.42337 0 172700 -404.42337 -404.42337 -0.22553312 0.15965684 0.066266251 -0.90252243 -404.42337 0 172800 -404.42337 -404.42337 -0.28059719 0.020740511 0.076257185 -0.93878926 -404.42337 0 172900 -404.42337 -404.42337 -0.24409467 0.0032167935 0.023383732 -0.75888453 -404.42337 0 173000 -404.42337 -404.42337 -0.23352558 -0.034894288 -0.043415115 -0.62226733 -404.42337 0 173100 -404.42337 -404.42337 -0.0013913245 -0.0054303954 -0.0013734796 0.0026299014 -404.42337 0 173156 -404.42337 -404.42337 0.0011949558 0.0011011469 0.0042276486 -0.001743928 -404.42337 0 Loop time of 25.1514 on 1 procs for 1176 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.415631669 -404.423367892 -404.423367892 Force two-norm initial, final = 1.53484 8.29385e-06 Force max component initial, final = 1.40909 3.61289e-06 Final line search alpha, max atom move = 1 3.61289e-06 Iterations, force evaluations = 1176 2352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.513 | 21.513 | 21.513 | 0.0 | 85.53 Neigh | 1.4588 | 1.4588 | 1.4588 | 0.0 | 5.80 Comm | 0.57331 | 0.57331 | 0.57331 | 0.0 | 2.28 Output | 0.00057316 | 0.00057316 | 0.00057316 | 0.0 | 0.00 Modify | 0.0026236 | 0.0026236 | 0.0026236 | 0.0 | 0.01 Other | | 1.603 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7403 ave 7403 max 7403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43292 ave 43292 max 43292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43292 Ave neighs/atom = 373.207 Neighbor list builds = 180 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 173156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 173156 -404.59644 -404.59644 -338.33444 424.53041 227.1001 -1666.6338 -404.59644 0 173200 -404.60386 -404.60386 1.2314125 -135.40516 -31.296389 170.39578 -404.60386 0 173300 -404.60453 -404.60453 38.920602 36.316814 36.714028 43.730964 -404.60453 0 173400 -404.60455 -404.60455 -0.84031416 -1.8989776 0.24682899 -0.86879386 -404.60455 0 173500 -404.60455 -404.60455 0.0076397033 2.0421606 -0.051653869 -1.9675876 -404.60455 0 173600 -404.60455 -404.60455 -0.011743473 -0.63245457 -0.17579347 0.77301762 -404.60455 0 173700 -404.60455 -404.60455 0.83904249 1.2082405 1.5953281 -0.28644112 -404.60455 0 173800 -404.60455 -404.60455 -0.26400462 -0.3276518 -0.37020549 -0.09415656 -404.60455 0 173900 -404.60455 -404.60455 -0.15215132 0.071150376 0.14150615 -0.66911048 -404.60455 0 174000 -404.60455 -404.60455 0.00038098877 0.0032211361 0.0047295259 -0.0068076958 -404.60455 0 174004 -404.60455 -404.60455 6.356521e-05 0.00022608328 0.00030705572 -0.00034244337 -404.60455 0 Loop time of 18.0772 on 1 procs for 848 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.596441878 -404.604549516 -404.604549516 Force two-norm initial, final = 1.54974 1.17145e-06 Force max component initial, final = 1.42423 2.92705e-07 Final line search alpha, max atom move = 1 2.92705e-07 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.419 | 15.419 | 15.419 | 0.0 | 85.29 Neigh | 0.94633 | 0.94633 | 0.94633 | 0.0 | 5.23 Comm | 0.37333 | 0.37333 | 0.37333 | 0.0 | 2.07 Output | 0.00046349 | 0.00046349 | 0.00046349 | 0.0 | 0.00 Modify | 0.0019767 | 0.0019767 | 0.0019767 | 0.0 | 0.01 Other | | 1.336 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7385 ave 7385 max 7385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43328 ave 43328 max 43328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43328 Ave neighs/atom = 373.517 Neighbor list builds = 126 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 174004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174004 -404.77417 -404.77417 -313.18637 355.64641 290.30792 -1585.5134 -404.77417 0 174100 -404.78185 -404.78185 -10.080787 3.2968068 -15.507625 -18.031542 -404.78185 0 174200 -404.78191 -404.78191 4.5157127 14.227478 -0.31964284 -0.36069716 -404.78191 0 174300 -404.78191 -404.78191 -0.48071844 2.590681 -6.4942133 2.4613769 -404.78191 0 174400 -404.78192 -404.78192 0.4109782 -1.3033469 1.4205079 1.1157736 -404.78192 0 174500 -404.78192 -404.78192 -0.31636971 -0.19490453 -0.44925768 -0.30494691 -404.78192 0 174600 -404.78192 -404.78192 0.33974959 0.40246955 0.5001384 0.11664083 -404.78192 0 174700 -404.78192 -404.78192 -0.028598732 -0.012311264 -0.025670854 -0.047814078 -404.78192 0 174800 -404.78192 -404.78192 -0.00020419674 -0.00020088055 -0.0003459116 -6.5798076e-05 -404.78192 0 174811 -404.78192 -404.78192 9.1700551e-06 9.4222124e-05 -0.00026062791 0.00019391595 -404.78192 0 Loop time of 17.3355 on 1 procs for 807 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.774170197 -404.781915639 -404.781915639 Force two-norm initial, final = 1.47688 2.9543e-07 Force max component initial, final = 1.35448 2.22577e-07 Final line search alpha, max atom move = 1 2.22577e-07 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.775 | 14.775 | 14.775 | 0.0 | 85.23 Neigh | 1.0339 | 1.0339 | 1.0339 | 0.0 | 5.96 Comm | 0.48887 | 0.48887 | 0.48887 | 0.0 | 2.82 Output | 0.00043368 | 0.00043368 | 0.00043368 | 0.0 | 0.00 Modify | 0.0018523 | 0.0018523 | 0.0018523 | 0.0 | 0.01 Other | | 1.035 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7395 ave 7395 max 7395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43376 ave 43376 max 43376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43376 Ave neighs/atom = 373.931 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 : 174811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 174811 -404.9397 -404.9397 -297.59531 205.95994 354.71314 -1453.459 -404.9397 0 174900 -404.94611 -404.94611 44.599836 82.353886 52.434915 -0.98929319 -404.94611 0 175000 -404.9463 -404.9463 14.06434 5.7985631 11.378852 25.015605 -404.9463 0 175100 -404.94631 -404.94631 0.69305363 2.2527733 1.6104825 -1.7840949 -404.94631 0 175200 -404.94631 -404.94631 4.7676236 1.6956783 2.9594737 9.6477188 -404.94631 0 175300 -404.94631 -404.94631 -0.40345893 0.23610055 -0.026978804 -1.4194985 -404.94631 0 175400 -404.94631 -404.94631 1.3184488 2.4273304 -0.042193768 1.5702096 -404.94631 0 175500 -404.94631 -404.94631 0.39050671 0.41710315 0.1846908 0.56972618 -404.94631 0 175600 -404.94631 -404.94631 -0.072606317 -0.089305762 -0.13211209 0.0035989043 -404.94631 0 175700 -404.94631 -404.94631 2.2145951e-05 0.00093091477 -0.0011740708 0.00030959391 -404.94631 0 175786 -404.94631 -404.94631 1.3943249e-07 -4.9484013e-07 -4.7889113e-07 1.3920287e-06 -404.94631 0 Loop time of 21.0575 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 = -404.939698713 -404.946306908 -404.946306908 Force two-norm initial, final = 1.35207 1.33404e-09 Force max component initial, final = 1.24129 1.18913e-09 Final line search alpha, max atom move = 1 1.18913e-09 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.598 | 17.598 | 17.598 | 0.0 | 83.57 Neigh | 1.4366 | 1.4366 | 1.4366 | 0.0 | 6.82 Comm | 0.56774 | 0.56774 | 0.56774 | 0.0 | 2.70 Output | 0.00043583 | 0.00043583 | 0.00043583 | 0.0 | 0.00 Modify | 0.0022123 | 0.0022123 | 0.0022123 | 0.0 | 0.01 Other | | 1.453 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7396 ave 7396 max 7396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43388 ave 43388 max 43388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43388 Ave neighs/atom = 374.034 Neighbor list builds = 173 Dangerous builds = 99 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 175786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 175786 -405.08291 -405.08291 -270.89424 25.069107 415.3235 -1253.0753 -405.08291 0 175800 -405.08662 -405.08662 160.70286 33.194603 403.48368 45.430296 -405.08662 0 175900 -405.08784 -405.08784 -51.433115 -53.177132 -86.849909 -14.272305 -405.08784 0 176000 -405.08789 -405.08789 -6.6926187 -2.0663936 -7.8529415 -10.158521 -405.08789 0 176100 -405.08789 -405.08789 0.14024087 -2.647235 1.3755641 1.6923935 -405.08789 0 176200 -405.08789 -405.08789 -0.4616912 -0.45548075 -0.89730672 -0.032286139 -405.08789 0 176300 -405.08789 -405.08789 0.091461277 0.066416536 0.14709623 0.060871066 -405.08789 0 176400 -405.08789 -405.08789 0.11323846 0.18856899 0.36457687 -0.21343049 -405.08789 0 176500 -405.08789 -405.08789 -0.10292089 -0.10727049 -0.085757372 -0.11573481 -405.08789 0 176600 -405.08789 -405.08789 -0.043889181 -0.015822167 -0.16794465 0.05209927 -405.08789 0 176700 -405.08789 -405.08789 0.027700311 0.063564531 -0.0022468586 0.021783262 -405.08789 0 176747 -405.08789 -405.08789 -0.015167119 -0.0035728927 -0.018881088 -0.023047377 -405.08789 0 Loop time of 20.2797 on 1 procs for 961 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.082912066 -405.087891702 -405.087891702 Force two-norm initial, final = 1.18034 3.43937e-05 Force max component initial, final = 1.06989 1.96826e-05 Final line search alpha, max atom move = 1 1.96826e-05 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.404 | 17.404 | 17.404 | 0.0 | 85.82 Neigh | 0.97792 | 0.97792 | 0.97792 | 0.0 | 4.82 Comm | 0.62618 | 0.62618 | 0.62618 | 0.0 | 3.09 Output | 0.00049973 | 0.00049973 | 0.00049973 | 0.0 | 0.00 Modify | 0.022564 | 0.022564 | 0.022564 | 0.0 | 0.11 Other | | 1.249 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7397 ave 7397 max 7397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43360 ave 43360 max 43360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43360 Ave neighs/atom = 373.793 Neighbor list builds = 119 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 : 176747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 176747 -405.19512 -405.19512 -201.88863 -152.19037 488.03012 -941.50564 -405.19512 0 176800 -405.19804 -405.19804 17.339803 -62.217819 43.352504 70.884725 -405.19804 0 176900 -405.19817 -405.19817 -1.3965754 2.852761 -4.7266292 -2.3158579 -405.19817 0 177000 -405.19818 -405.19818 1.2321974 3.4924871 3.1799167 -2.9758115 -405.19818 0 177100 -405.19818 -405.19818 -0.2717866 -0.53884531 0.16751289 -0.44402739 -405.19818 0 177200 -405.19818 -405.19818 0.27132738 -0.41626443 0.67964554 0.55060104 -405.19818 0 177300 -405.19818 -405.19818 -0.046424105 0.079455037 -0.0037099716 -0.21501738 -405.19818 0 177400 -405.19818 -405.19818 0.036075399 -0.0014888459 0.25965534 -0.1499403 -405.19818 0 177500 -405.19818 -405.19818 -0.0070490195 -0.004963655 0.0051516731 -0.021335077 -405.19818 0 177532 -405.19818 -405.19818 0.015424731 0.014762704 -0.0082377027 0.039749191 -405.19818 0 Loop time of 16.5274 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 = -405.195118438 -405.198178835 -405.198178835 Force two-norm initial, final = 0.95424 4.33461e-05 Force max component initial, final = 0.803685 3.39367e-05 Final line search alpha, max atom move = 1 3.39367e-05 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.439 | 14.439 | 14.439 | 0.0 | 87.36 Neigh | 0.67209 | 0.67209 | 0.67209 | 0.0 | 4.07 Comm | 0.38887 | 0.38887 | 0.38887 | 0.0 | 2.35 Output | 0.00040722 | 0.00040722 | 0.00040722 | 0.0 | 0.00 Modify | 0.0018096 | 0.0018096 | 0.0018096 | 0.0 | 0.01 Other | | 1.025 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7388 ave 7388 max 7388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43376 ave 43376 max 43376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43376 Ave neighs/atom = 373.931 Neighbor list builds = 90 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 177532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 177532 -405.2701 -405.2701 -125.52632 -330.78091 553.27621 -599.07428 -405.2701 0 177600 -405.2715 -405.2715 -3.6957309 -3.8191887 -0.53224041 -6.7357634 -405.2715 0 177700 -405.27153 -405.27153 -2.11252 0.89477519 -5.2366812 -1.995654 -405.27153 0 177800 -405.27153 -405.27153 2.4263948 0.51066985 6.2973008 0.4712139 -405.27153 0 177900 -405.27153 -405.27153 -0.053470878 0.83856028 -0.71577345 -0.28319946 -405.27153 0 178000 -405.27153 -405.27153 0.37864438 0.35938888 0.53253738 0.24400688 -405.27153 0 178003 -405.27153 -405.27153 0.1000987 0.13382311 0.098619278 0.067853717 -405.27153 0 Loop time of 10.0284 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 = -405.270099336 -405.27153146 -405.27153146 Force two-norm initial, final = 0.772966 0.000198171 Force max component initial, final = 0.511293 0.000114219 Final line search alpha, max atom move = 1 0.000114219 Iterations, force evaluations = 471 942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4792 | 8.4792 | 8.4792 | 0.0 | 84.55 Neigh | 0.58052 | 0.58052 | 0.58052 | 0.0 | 5.79 Comm | 0.25026 | 0.25026 | 0.25026 | 0.0 | 2.50 Output | 0.00025225 | 0.00025225 | 0.00025225 | 0.0 | 0.00 Modify | 0.0010498 | 0.0010498 | 0.0010498 | 0.0 | 0.01 Other | | 0.7171 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7388 ave 7388 max 7388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43376 ave 43376 max 43376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43376 Ave neighs/atom = 373.931 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 : 178003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178003 -405.30625 -405.30625 -49.531271 -483.63415 598.05867 -263.01833 -405.30625 0 178100 -405.30673 -405.30673 -0.62216979 7.2000021 -6.9847351 -2.0817764 -405.30673 0 178200 -405.30673 -405.30673 1.4555986 5.8635926 -2.3434688 0.84667208 -405.30673 0 178300 -405.30673 -405.30673 -0.16705322 -0.58284095 0.9790591 -0.89737781 -405.30673 0 178400 -405.30673 -405.30673 0.065146546 0.2939568 -0.14405824 0.045541074 -405.30673 0 178500 -405.30673 -405.30673 0.025329276 -0.015606672 0.044958819 0.046635679 -405.30673 0 178508 -405.30673 -405.30673 0.0080338482 0.019507251 0.012236204 -0.0076419104 -405.30673 0 Loop time of 10.5254 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 = -405.306250203 -405.306732266 -405.306732266 Force two-norm initial, final = 0.699512 3.82917e-05 Force max component initial, final = 0.510368 1.66528e-05 Final line search alpha, max atom move = 1 1.66528e-05 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1768 | 9.1768 | 9.1768 | 0.0 | 87.19 Neigh | 0.39971 | 0.39971 | 0.39971 | 0.0 | 3.80 Comm | 0.23876 | 0.23876 | 0.23876 | 0.0 | 2.27 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.00 Modify | 0.021575 | 0.021575 | 0.021575 | 0.0 | 0.20 Other | | 0.6883 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7397 ave 7397 max 7397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43384 ave 43384 max 43384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43384 Ave neighs/atom = 374 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 178508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178508 -405.30698 -405.30698 26.65647 -587.53282 625.83308 41.669148 -405.30698 0 178600 -405.30717 -405.30717 -1.215187 1.3304237 -3.1452131 -1.8307714 -405.30717 0 178700 -405.30718 -405.30718 -0.092286921 -0.4860047 -0.49552421 0.70466814 -405.30718 0 178800 -405.30718 -405.30718 -0.60203805 -1.681579 0.57964445 -0.70417963 -405.30718 0 178900 -405.30718 -405.30718 -0.065523698 -0.055922048 -0.069688267 -0.070960777 -405.30718 0 178947 -405.30718 -405.30718 0.00036814108 -0.0038491389 0.0024169432 0.002536619 -405.30718 0 Loop time of 8.82569 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 = -405.306983165 -405.307175394 -405.307175394 Force two-norm initial, final = 0.733804 4.81291e-06 Force max component initial, final = 0.5341 3.28609e-06 Final line search alpha, max atom move = 1 3.28609e-06 Iterations, force evaluations = 439 878 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9446 | 7.9446 | 7.9446 | 0.0 | 90.02 Neigh | 0.05501 | 0.05501 | 0.05501 | 0.0 | 0.62 Comm | 0.26968 | 0.26968 | 0.26968 | 0.0 | 3.06 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.00 Modify | 0.0010138 | 0.0010138 | 0.0010138 | 0.0 | 0.01 Other | | 0.5552 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7387 ave 7387 max 7387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43387 ave 43387 max 43387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43387 Ave neighs/atom = 374.026 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 178947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 178947 -405.27113 -405.27113 67.23235 -6.4422873 -106.04347 314.18281 -405.27113 0 179000 -405.27144 -405.27144 1.4708686 -5.7294469 6.9741627 3.1678901 -405.27144 0 179100 -405.27146 -405.27146 0.53775644 -0.90598622 -0.11673023 2.6359858 -405.27146 0 179200 -405.27146 -405.27146 -0.051686617 0.045226337 -1.2640479 1.0637617 -405.27146 0 179300 -405.27146 -405.27146 0.094742441 0.072709454 0.12728622 0.084231644 -405.27146 0 179400 -405.27146 -405.27146 0.10163557 0.029809633 0.013466737 0.26163033 -405.27146 0 179500 -405.27146 -405.27146 -0.054266861 -0.052993051 -0.069352637 -0.040454895 -405.27146 0 179597 -405.27146 -405.27146 0.0037344908 0.023563107 0.035849318 -0.048208953 -405.27146 0 Loop time of 13.2639 on 1 procs for 650 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.271131805 -405.271455541 -405.271455541 Force two-norm initial, final = 0.297203 6.8987e-05 Force max component initial, final = 0.268136 4.11407e-05 Final line search alpha, max atom move = 1 4.11407e-05 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.838 | 11.838 | 11.838 | 0.0 | 89.25 Neigh | 0.28693 | 0.28693 | 0.28693 | 0.0 | 2.16 Comm | 0.39205 | 0.39205 | 0.39205 | 0.0 | 2.96 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.00 Modify | 0.0014834 | 0.0014834 | 0.0014834 | 0.0 | 0.01 Other | | 0.7455 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7387 ave 7387 max 7387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43391 ave 43391 max 43391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43391 Ave neighs/atom = 374.06 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 179597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 179597 -405.23621 -405.23621 61.772551 -679.45442 584.46341 280.30867 -405.23621 0 179600 -405.23643 -405.23643 -37.722963 -156.10275 -90.430399 133.36426 -405.23643 0 179700 -405.2367 -405.2367 -1.5854455 -12.364754 3.8821995 3.7262177 -405.2367 0 179800 -405.23671 -405.23671 0.073067938 -0.95270954 -1.2659537 2.4378671 -405.23671 0 179900 -405.23671 -405.23671 -1.5972184 -2.3022942 -1.4857644 -1.0035966 -405.23671 0 180000 -405.23671 -405.23671 0.037544276 0.027303812 0.10775439 -0.022425369 -405.23671 0 180100 -405.23671 -405.23671 0.02271645 0.1281205 0.023634342 -0.083605496 -405.23671 0 180200 -405.23671 -405.23671 0.00020528092 -0.00032296552 -0.0025057188 0.0034445271 -405.23671 0 180248 -405.23671 -405.23671 0.00051656192 0.00063782785 0.001207676 -0.00029581807 -405.23671 0 Loop time of 13.5416 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 = -405.236206367 -405.236709254 -405.236709254 Force two-norm initial, final = 0.806619 1.58594e-06 Force max component initial, final = 0.579901 1.03046e-06 Final line search alpha, max atom move = 1 1.03046e-06 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.828 | 11.828 | 11.828 | 0.0 | 87.34 Neigh | 0.48791 | 0.48791 | 0.48791 | 0.0 | 3.60 Comm | 0.35062 | 0.35062 | 0.35062 | 0.0 | 2.59 Output | 0.00032377 | 0.00032377 | 0.00032377 | 0.0 | 0.00 Modify | 0.017896 | 0.017896 | 0.017896 | 0.0 | 0.13 Other | | 0.857 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7397 ave 7397 max 7397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43370 ave 43370 max 43370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43370 Ave neighs/atom = 373.879 Neighbor list builds = 66 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 180248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180248 -405.18282 -405.18282 88.368111 -725.48421 552.75596 437.83257 -405.18282 0 180300 -405.18366 -405.18366 -3.8952736 15.54051 3.131955 -30.358286 -405.18366 0 180400 -405.18369 -405.18369 7.6559097 3.9628306 3.3501311 15.654767 -405.18369 0 180500 -405.1837 -405.1837 -3.4770284 -3.0586922 -4.1046254 -3.2677677 -405.1837 0 180600 -405.1837 -405.1837 -0.038248652 0.43202677 0.091012105 -0.63778484 -405.1837 0 180700 -405.1837 -405.1837 0.0087777457 -0.018419735 0.021715925 0.023037047 -405.1837 0 180800 -405.1837 -405.1837 0.011330289 -0.01313312 -0.0037247535 0.050848741 -405.1837 0 180900 -405.1837 -405.1837 0.0023266206 0.0025751617 -0.023692163 0.028096864 -405.1837 0 180937 -405.1837 -405.1837 -0.015389637 -0.015906417 -0.011400076 -0.018862419 -405.1837 0 Loop time of 14.3916 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 = -405.182819119 -405.183695464 -405.183695464 Force two-norm initial, final = 0.874098 2.83281e-05 Force max component initial, final = 0.619219 1.6098e-05 Final line search alpha, max atom move = 1 1.6098e-05 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.522 | 12.522 | 12.522 | 0.0 | 87.01 Neigh | 0.57825 | 0.57825 | 0.57825 | 0.0 | 4.02 Comm | 0.33897 | 0.33897 | 0.33897 | 0.0 | 2.36 Output | 0.00034904 | 0.00034904 | 0.00034904 | 0.0 | 0.00 Modify | 0.001581 | 0.001581 | 0.001581 | 0.0 | 0.01 Other | | 0.9502 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7424 ave 7424 max 7424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 76 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 180937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 180937 -405.12059 -405.12059 103.90816 -700.09295 493.29448 518.52294 -405.12059 0 181000 -405.12166 -405.12166 3.1565072 15.588883 -9.7460344 3.6266725 -405.12166 0 181100 -405.12168 -405.12168 -3.1100075 -7.3211337 -1.2019183 -0.80697059 -405.12168 0 181200 -405.12168 -405.12168 0.19553648 0.12294269 -0.34633977 0.81000653 -405.12168 0 181300 -405.12168 -405.12168 -0.13011951 -0.08326458 -0.010282006 -0.29681195 -405.12168 0 181400 -405.12168 -405.12168 0.18912599 0.047506976 0.13473148 0.38513953 -405.12168 0 181500 -405.12168 -405.12168 0.017332499 -0.008987206 0.012431988 0.048552716 -405.12168 0 181600 -405.12168 -405.12168 0.026918715 -0.0014797897 0.057377844 0.02485809 -405.12168 0 181700 -405.12168 -405.12168 3.1501748e-05 -0.00014051971 8.9782689e-05 0.00014524226 -405.12168 0 181800 -405.12168 -405.12168 -3.3223953e-07 -2.871076e-05 -2.1822129e-05 4.9536171e-05 -405.12168 0 181900 -405.12168 -405.12168 -5.097353e-08 6.191254e-08 -5.4429795e-08 -1.6040333e-07 -405.12168 0 181954 -405.12168 -405.12168 9.6101221e-09 2.3784884e-09 6.9177639e-09 1.9534114e-08 -405.12168 0 Loop time of 20.7856 on 1 procs for 1017 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.120587508 -405.121684849 -405.121684849 Force two-norm initial, final = 0.868975 1.93938e-11 Force max component initial, final = 0.597594 1.66724e-11 Final line search alpha, max atom move = 1 1.66724e-11 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.454 | 18.454 | 18.454 | 0.0 | 88.78 Neigh | 0.42949 | 0.42949 | 0.42949 | 0.0 | 2.07 Comm | 0.61747 | 0.61747 | 0.61747 | 0.0 | 2.97 Output | 0.00054836 | 0.00054836 | 0.00054836 | 0.0 | 0.00 Modify | 0.042977 | 0.042977 | 0.042977 | 0.0 | 0.21 Other | | 1.241 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7432 ave 7432 max 7432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43386 ave 43386 max 43386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43386 Ave neighs/atom = 374.017 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 181954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 181954 -405.0582 -405.0582 111.95549 -617.46313 428.23795 525.09164 -405.0582 0 182000 -405.05924 -405.05924 -17.335852 -10.490511 -34.155402 -7.3616423 -405.05924 0 182100 -405.05928 -405.05928 8.0323818 10.212093 6.4319814 7.4530709 -405.05928 0 182200 -405.05928 -405.05928 0.72451415 0.18536544 0.41948335 1.5686937 -405.05928 0 182300 -405.05928 -405.05928 -0.5634089 -0.66048562 -0.3707108 -0.65903028 -405.05928 0 182400 -405.05928 -405.05928 -0.15037605 -0.21258598 -0.62762623 0.38908405 -405.05928 0 182500 -405.05928 -405.05928 -0.035844701 -0.079429362 -0.047771574 0.019666833 -405.05928 0 182600 -405.05928 -405.05928 -0.024653284 -0.069736366 0.011117043 -0.015340527 -405.05928 0 182657 -405.05928 -405.05928 0.008295729 -0.0029241501 0.0056047436 0.022206593 -405.05928 0 Loop time of 14.5425 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 = -405.058202758 -405.059280757 -405.059280757 Force two-norm initial, final = 0.798426 2.1246e-05 Force max component initial, final = 0.52711 1.89553e-05 Final line search alpha, max atom move = 1 1.89553e-05 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.132 | 13.132 | 13.132 | 0.0 | 90.30 Neigh | 0.35717 | 0.35717 | 0.35717 | 0.0 | 2.46 Comm | 0.32058 | 0.32058 | 0.32058 | 0.0 | 2.20 Output | 0.00032878 | 0.00032878 | 0.00032878 | 0.0 | 0.00 Modify | 0.0015521 | 0.0015521 | 0.0015521 | 0.0 | 0.01 Other | | 0.7305 | | | 5.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7431 ave 7431 max 7431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 48 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 182657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 182657 -405.0028 -405.0028 105.58031 -518.10604 327.34084 507.50614 -405.0028 0 182700 -405.0036 -405.0036 -5.0107632 -7.403833 0.65227756 -8.280734 -405.0036 0 182800 -405.00363 -405.00363 0.19568571 -2.6337355 -0.50565543 3.7264481 -405.00363 0 182900 -405.00363 -405.00363 -0.63897751 -0.75770009 0.10074248 -1.2599749 -405.00363 0 183000 -405.00363 -405.00363 -0.46254796 1.7758847 -3.7039157 0.54038711 -405.00363 0 183100 -405.00363 -405.00363 0.091802029 0.071753836 0.19777386 0.0058783937 -405.00363 0 183189 -405.00363 -405.00363 -0.030257035 -0.028673286 -0.043078568 -0.019019252 -405.00363 0 Loop time of 11.2401 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 = -405.002802328 -405.003630844 -405.003630844 Force two-norm initial, final = 0.69386 7.69451e-05 Force max component initial, final = 0.442335 3.67759e-05 Final line search alpha, max atom move = 1 3.67759e-05 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4977 | 9.4977 | 9.4977 | 0.0 | 84.50 Neigh | 0.59219 | 0.59219 | 0.59219 | 0.0 | 5.27 Comm | 0.39917 | 0.39917 | 0.39917 | 0.0 | 3.55 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.00 Modify | 0.0012369 | 0.0012369 | 0.0012369 | 0.0 | 0.01 Other | | 0.7495 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43406 ave 43406 max 43406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43406 Ave neighs/atom = 374.19 Neighbor list builds = 70 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 183189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 183189 -404.9595 -404.9595 73.513551 -394.28314 231.26261 383.56119 -404.9595 0 183200 -404.95989 -404.95989 19.759835 13.914141 25.177317 20.188045 -404.95989 0 183300 -404.95999 -404.95999 8.8868371 7.9495249 5.9540603 12.756926 -404.95999 0 183400 -404.95999 -404.95999 -1.4404423 -2.2545491 -3.1191142 1.0523364 -404.95999 0 183500 -404.95999 -404.95999 0.2379484 -0.53404255 -2.0581487 3.3060364 -404.95999 0 183600 -404.95999 -404.95999 -0.59150474 -0.64306395 -0.38891711 -0.74253317 -404.95999 0 183700 -404.95999 -404.95999 0.12000924 -0.16193914 0.10540105 0.4165658 -404.95999 0 183800 -404.95999 -404.95999 -0.013722511 -0.039290427 -0.13020165 0.12832454 -404.95999 0 183900 -404.95999 -404.95999 -0.0012777125 0.0039385343 -0.009909983 0.002138311 -404.95999 0 184000 -404.95999 -404.95999 -0.0019580721 -0.0037866305 -0.0022037306 0.00011614475 -404.95999 0 184072 -404.95999 -404.95999 -0.0029249261 -0.0036150901 -0.0024109652 -0.0027487231 -404.95999 0 Loop time of 18.4775 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 = -404.959502548 -404.959991219 -404.959991219 Force two-norm initial, final = 0.521167 6.5013e-06 Force max component initial, final = 0.336648 3.0874e-06 Final line search alpha, max atom move = 1 3.0874e-06 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.056 | 16.056 | 16.056 | 0.0 | 86.89 Neigh | 0.70809 | 0.70809 | 0.70809 | 0.0 | 3.83 Comm | 0.5443 | 0.5443 | 0.5443 | 0.0 | 2.95 Output | 0.00047135 | 0.00047135 | 0.00047135 | 0.0 | 0.00 Modify | 0.022446 | 0.022446 | 0.022446 | 0.0 | 0.12 Other | | 1.147 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7439 ave 7439 max 7439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 Neighbor list builds = 92 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 184072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184072 -404.93196 -404.93196 67.729186 -215.04746 146.98523 271.24979 -404.93196 0 184100 -404.93215 -404.93215 5.882278 11.131261 -0.27732992 6.7929033 -404.93215 0 184200 -404.93217 -404.93217 0.52580978 0.56360331 0.97389488 0.039931153 -404.93217 0 184300 -404.93217 -404.93217 -0.60429979 -1.4653161 -0.79049577 0.44291249 -404.93217 0 184400 -404.93217 -404.93217 -0.27493197 -0.34711413 -0.027356039 -0.45032574 -404.93217 0 184444 -404.93217 -404.93217 0.0042092927 -0.027691968 -0.038818061 0.079137908 -404.93217 0 Loop time of 7.78758 on 1 procs for 372 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.93196003 -404.932171735 -404.932171735 Force two-norm initial, final = 0.328926 9.17757e-05 Force max component initial, final = 0.231615 6.75718e-05 Final line search alpha, max atom move = 1 6.75718e-05 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7595 | 6.7595 | 6.7595 | 0.0 | 86.80 Neigh | 0.44232 | 0.44232 | 0.44232 | 0.0 | 5.68 Comm | 0.18998 | 0.18998 | 0.18998 | 0.0 | 2.44 Output | 0.00019217 | 0.00019217 | 0.00019217 | 0.0 | 0.00 Modify | 0.00084257 | 0.00084257 | 0.00084257 | 0.0 | 0.01 Other | | 0.3947 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43422 ave 43422 max 43422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43422 Ave neighs/atom = 374.328 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 184444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184444 -404.92216 -404.92216 24.374045 -70.245663 54.569071 88.798728 -404.92216 0 184500 -404.92219 -404.92219 3.4706264 2.931451 2.5492677 4.9311605 -404.92219 0 184600 -404.92219 -404.92219 -0.16691268 -1.3191552 0.59254614 0.22587108 -404.92219 0 184700 -404.92219 -404.92219 -0.068032088 -0.027840983 -0.55955354 0.38329826 -404.92219 0 184800 -404.92219 -404.92219 -0.03452897 -0.15561769 0.10517046 -0.053139681 -404.92219 0 184900 -404.92219 -404.92219 0.0073376286 0.030937936 -0.047532412 0.038607362 -404.92219 0 184941 -404.92219 -404.92219 -0.0096318357 0.015329974 -0.058308775 0.014083294 -404.92219 0 Loop time of 10.0841 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 = -404.922161705 -404.922192311 -404.922192311 Force two-norm initial, final = 0.110772 6.34225e-05 Force max component initial, final = 0.0758274 4.97911e-05 Final line search alpha, max atom move = 1 4.97911e-05 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1011 | 9.1011 | 9.1011 | 0.0 | 90.25 Neigh | 0.07127 | 0.07127 | 0.07127 | 0.0 | 0.71 Comm | 0.18579 | 0.18579 | 0.18579 | 0.0 | 1.84 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.00 Modify | 0.0011203 | 0.0011203 | 0.0011203 | 0.0 | 0.01 Other | | 0.7246 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43414 ave 43414 max 43414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43414 Ave neighs/atom = 374.259 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 : 184941 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 184941 -404.9308 -404.9308 -20.455526 68.969987 -57.151244 -73.185323 -404.9308 0 185000 -404.93083 -404.93083 -5.2657417 -8.6327418 -1.6622513 -5.5022321 -404.93083 0 185100 -404.93083 -404.93083 1.0188554 -0.31669916 1.5983802 1.7748851 -404.93083 0 185200 -404.93083 -404.93083 0.78793195 1.0481258 2.2540429 -0.93837284 -404.93083 0 185300 -404.93083 -404.93083 0.38475138 0.053733797 0.52394272 0.57657763 -404.93083 0 185400 -404.93083 -404.93083 -0.047351236 -0.10319655 -0.051104123 0.012246963 -404.93083 0 185500 -404.93083 -404.93083 -0.068945814 -0.024355092 -0.069203657 -0.11327869 -404.93083 0 185600 -404.93083 -404.93083 0.014039048 0.022093308 -0.0067228326 0.026746668 -404.93083 0 185700 -404.93083 -404.93083 -0.0064695201 -0.005590387 -0.004980927 -0.0088372463 -404.93083 0 185800 -404.93083 -404.93083 -2.9898103e-07 -7.977415e-08 3.634184e-07 -1.1805874e-06 -404.93083 0 185900 -404.93083 -404.93083 9.3733093e-09 1.5267341e-08 8.7249466e-09 4.1276403e-09 -404.93083 0 185913 -404.93083 -404.93083 -1.4007742e-08 -3.2978324e-10 -3.2513092e-08 -9.1803502e-09 -404.93083 0 Loop time of 19.6231 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 = -404.930800203 -404.930831977 -404.930831977 Force two-norm initial, final = 0.102597 3.02317e-11 Force max component initial, final = 0.0624959 2.77645e-11 Final line search alpha, max atom move = 1 2.77645e-11 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.59 | 17.59 | 17.59 | 0.0 | 89.64 Neigh | 0.19147 | 0.19147 | 0.19147 | 0.0 | 0.98 Comm | 0.37236 | 0.37236 | 0.37236 | 0.0 | 1.90 Output | 0.020886 | 0.020886 | 0.020886 | 0.0 | 0.11 Modify | 0.0185 | 0.0185 | 0.0185 | 0.0 | 0.09 Other | | 1.43 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43442 ave 43442 max 43442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43442 Ave neighs/atom = 374.5 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 : 185913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 185913 -404.95734 -404.95734 -64.231497 209.15304 -153.87499 -247.97254 -404.95734 0 186000 -404.95754 -404.95754 4.1806178 2.7508531 6.3365083 3.454492 -404.95754 0 186100 -404.95754 -404.95754 0.61581919 -0.88236857 0.35314007 2.3766861 -404.95754 0 186200 -404.95754 -404.95754 0.12606887 0.59200364 -1.2086626 0.99486554 -404.95754 0 186300 -404.95754 -404.95754 -0.10892975 -0.19468545 -0.046016008 -0.08608779 -404.95754 0 186308 -404.95754 -404.95754 0.041113522 0.036775249 0.060783031 0.025782286 -404.95754 0 Loop time of 8.36899 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 = -404.957339915 -404.957540813 -404.957540813 Force two-norm initial, final = 0.314476 9.11462e-05 Force max component initial, final = 0.21175 5.19051e-05 Final line search alpha, max atom move = 1 5.19051e-05 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1835 | 7.1835 | 7.1835 | 0.0 | 85.83 Neigh | 0.44486 | 0.44486 | 0.44486 | 0.0 | 5.32 Comm | 0.17707 | 0.17707 | 0.17707 | 0.0 | 2.12 Output | 0.00020409 | 0.00020409 | 0.00020409 | 0.0 | 0.00 Modify | 0.00091505 | 0.00091505 | 0.00091505 | 0.0 | 0.01 Other | | 0.5625 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7440 ave 7440 max 7440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43476 ave 43476 max 43476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43476 Ave neighs/atom = 374.793 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 186308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 186308 -404.99969 -404.99969 -78.941254 377.39908 -237.7522 -376.47064 -404.99969 0 186400 -405.00017 -405.00017 -4.549643 0.9157225 -18.365838 3.801187 -405.00017 0 186500 -405.00018 -405.00018 -0.25564807 -0.14167682 -1.1816347 0.55636727 -405.00018 0 186600 -405.00018 -405.00018 0.21573424 0.10583342 0.0077774128 0.53359189 -405.00018 0 186700 -405.00018 -405.00018 0.15039617 0.17822166 0.35167186 -0.078705024 -405.00018 0 186800 -405.00018 -405.00018 0.01977725 0.05313471 0.021067045 -0.014870004 -405.00018 0 186900 -405.00018 -405.00018 -0.05033333 -0.037265521 -0.03338978 -0.080344688 -405.00018 0 187000 -405.00018 -405.00018 0.0035641909 0.0032464619 0.0023829597 0.005063151 -405.00018 0 187094 -405.00018 -405.00018 -1.7864946e-06 -6.2522043e-07 -2.9346337e-06 -1.7996297e-06 -405.00018 0 Loop time of 16.155 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 = -404.999693818 -405.000176664 -405.000176664 Force two-norm initial, final = 0.509915 3.02893e-09 Force max component initial, final = 0.322255 2.50595e-09 Final line search alpha, max atom move = 1 2.50595e-09 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.403 | 14.403 | 14.403 | 0.0 | 89.15 Neigh | 0.3967 | 0.3967 | 0.3967 | 0.0 | 2.46 Comm | 0.32738 | 0.32738 | 0.32738 | 0.0 | 2.03 Output | 0.00034285 | 0.00034285 | 0.00034285 | 0.0 | 0.00 Modify | 0.0018404 | 0.0018404 | 0.0018404 | 0.0 | 0.01 Other | | 1.026 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7441 ave 7441 max 7441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43472 ave 43472 max 43472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43472 Ave neighs/atom = 374.759 Neighbor list builds = 47 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 187094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187094 -405.05415 -405.05415 -104.47821 504.5941 -326.35086 -491.67787 -405.05415 0 187100 -405.0547 -405.0547 -94.281435 -118.42312 -35.208504 -129.21268 -405.0547 0 187200 -405.05495 -405.05495 6.3094904 -4.1526351 -4.5818653 27.662972 -405.05495 0 187300 -405.05496 -405.05496 3.7379199 3.8084973 4.0768595 3.3284029 -405.05496 0 187400 -405.05496 -405.05496 -0.80583476 0.45003064 -1.5424531 -1.3250818 -405.05496 0 187500 -405.05496 -405.05496 -0.079742238 0.14638343 -0.66358894 0.27797879 -405.05496 0 187600 -405.05496 -405.05496 -0.30243048 -0.76165042 -0.36369866 0.21805763 -405.05496 0 187700 -405.05496 -405.05496 -0.072943482 -0.054097788 -0.077838704 -0.086893954 -405.05496 0 187743 -405.05496 -405.05496 0.076106796 0.11142741 0.082139645 0.034753337 -405.05496 0 Loop time of 14.5351 on 1 procs for 649 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.054153402 -405.054964181 -405.054964181 Force two-norm initial, final = 0.677021 0.000122171 Force max component initial, final = 0.430835 9.51085e-05 Final line search alpha, max atom move = 1 9.51085e-05 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.829 | 11.829 | 11.829 | 0.0 | 81.38 Neigh | 1.4238 | 1.4238 | 1.4238 | 0.0 | 9.80 Comm | 0.37807 | 0.37807 | 0.37807 | 0.0 | 2.60 Output | 0.00033879 | 0.00033879 | 0.00033879 | 0.0 | 0.00 Modify | 0.0015326 | 0.0015326 | 0.0015326 | 0.0 | 0.01 Other | | 0.9029 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7442 ave 7442 max 7442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43516 ave 43516 max 43516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43516 Ave neighs/atom = 375.138 Neighbor list builds = 168 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 187743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 187743 -405.11556 -405.11556 -116.81902 603.5248 -405.07274 -548.90912 -405.11556 0 187800 -405.11657 -405.11657 14.987159 25.015323 -8.7116173 28.657772 -405.11657 0 187900 -405.1166 -405.1166 -5.2520766 -7.3293973 -2.0142765 -6.412556 -405.1166 0 188000 -405.1166 -405.1166 0.18976718 0.4766549 3.2681897 -3.1755431 -405.1166 0 188100 -405.1166 -405.1166 -0.13223245 -0.2291797 0.14576818 -0.31328584 -405.1166 0 188200 -405.1166 -405.1166 0.042183211 -0.46817389 0.14340205 0.45132147 -405.1166 0 188300 -405.11661 -405.11661 0.18465199 0.18087078 0.17516305 0.19792216 -405.11661 0 188400 -405.11661 -405.11661 -0.006696851 -0.020794061 -0.071236389 0.071939898 -405.11661 0 188446 -405.11661 -405.11661 0.014360318 0.041101709 -0.014237341 0.016216588 -405.11661 0 Loop time of 14.7858 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 = -405.115563359 -405.116605014 -405.116605014 Force two-norm initial, final = 0.792636 6.14443e-05 Force max component initial, final = 0.515263 3.50769e-05 Final line search alpha, max atom move = 1 3.50769e-05 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.829 | 12.829 | 12.829 | 0.0 | 86.76 Neigh | 0.67773 | 0.67773 | 0.67773 | 0.0 | 4.58 Comm | 0.33134 | 0.33134 | 0.33134 | 0.0 | 2.24 Output | 0.00034499 | 0.00034499 | 0.00034499 | 0.0 | 0.00 Modify | 0.0015781 | 0.0015781 | 0.0015781 | 0.0 | 0.01 Other | | 0.9461 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43512 ave 43512 max 43512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43512 Ave neighs/atom = 375.103 Neighbor list builds = 76 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 188446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 188446 -405.17711 -405.17711 -113.59965 677.73131 -473.57913 -544.95113 -405.17711 0 188500 -405.17815 -405.17815 63.764502 88.090269 95.292841 7.9103953 -405.17815 0 188600 -405.1782 -405.1782 -2.5219922 -0.34170988 -8.2115435 0.98727674 -405.1782 0 188700 -405.1782 -405.1782 -3.3408399 -4.3052211 -5.059254 -0.65804465 -405.1782 0 188800 -405.1782 -405.1782 0.44095131 3.0821456 -1.678631 -0.08066065 -405.1782 0 188900 -405.1782 -405.1782 -0.48857976 -1.1022432 0.53779667 -0.90129273 -405.1782 0 189000 -405.1782 -405.1782 0.35575831 0.15666421 0.39976945 0.51084128 -405.1782 0 189100 -405.1782 -405.1782 -0.0059804607 0.0017778763 -0.0092086822 -0.010510576 -405.1782 0 189112 -405.1782 -405.1782 -0.042217533 -0.061855505 -0.061024879 -0.0037722143 -405.1782 0 Loop time of 14.1721 on 1 procs for 666 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.177111809 -405.178203419 -405.178203419 Force two-norm initial, final = 0.858997 7.45864e-05 Force max component initial, final = 0.578563 5.27807e-05 Final line search alpha, max atom move = 1 5.27807e-05 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.064 | 12.064 | 12.064 | 0.0 | 85.13 Neigh | 0.81278 | 0.81278 | 0.81278 | 0.0 | 5.74 Comm | 0.41535 | 0.41535 | 0.41535 | 0.0 | 2.93 Output | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 0.00 Modify | 0.017873 | 0.017873 | 0.017873 | 0.0 | 0.13 Other | | 0.8618 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43550 ave 43550 max 43550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43550 Ave neighs/atom = 375.431 Neighbor list builds = 84 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 189112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 189112 -405.23026 -405.23026 -81.991125 716.04784 -536.47698 -425.54424 -405.23026 0 189200 -405.23109 -405.23109 1.6589299 15.277583 3.9490332 -14.249826 -405.23109 0 189300 -405.2311 -405.2311 -0.60501981 1.90661 -3.9979074 0.27623794 -405.2311 0 189400 -405.2311 -405.2311 0.05641376 0.18550832 -2.4300376 2.4137705 -405.2311 0 189500 -405.2311 -405.2311 1.3181572 0.50681951 2.3521095 1.0955427 -405.2311 0 189600 -405.2311 -405.2311 0.0296153 -0.020711633 0.031077229 0.078480305 -405.2311 0 189700 -405.2311 -405.2311 0.0891405 0.037414183 0.10145305 0.12855426 -405.2311 0 189800 -405.2311 -405.2311 -0.0074102521 -0.0087743534 -0.0099768213 -0.0034795817 -405.2311 0 189900 -405.2311 -405.2311 1.9241873e-06 -1.1127971e-05 1.2019754e-05 4.8807788e-06 -405.2311 0 190000 -405.2311 -405.2311 8.5159013e-09 -3.3184689e-08 1.1218684e-08 4.7513709e-08 -405.2311 0 190095 -405.2311 -405.2311 7.9638664e-11 7.3502954e-09 6.3953815e-09 -1.3506761e-08 -405.2311 0 Loop time of 20.5299 on 1 procs for 983 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.230256791 -405.231104653 -405.231104653 Force two-norm initial, final = 0.855796 1.83794e-11 Force max component initial, final = 0.611214 1.15304e-11 Final line search alpha, max atom move = 1 1.15304e-11 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.8 | 17.8 | 17.8 | 0.0 | 86.70 Neigh | 0.73714 | 0.73714 | 0.73714 | 0.0 | 3.59 Comm | 0.68233 | 0.68233 | 0.68233 | 0.0 | 3.32 Output | 0.00046301 | 0.00046301 | 0.00046301 | 0.0 | 0.00 Modify | 0.022716 | 0.022716 | 0.022716 | 0.0 | 0.11 Other | | 1.287 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7416 ave 7416 max 7416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43548 ave 43548 max 43548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43548 Ave neighs/atom = 375.414 Neighbor list builds = 82 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 190095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 190095 -405.26524 -405.26524 -66.093537 676.2252 -572.04194 -302.46387 -405.26524 0 190100 -405.2656 -405.2656 -141.61033 -106.58978 -284.10337 -34.137839 -405.2656 0 190200 -405.26573 -405.26573 9.8049052 -0.78651892 8.9390377 21.262197 -405.26573 0 190300 -405.26573 -405.26573 -2.4340191 -5.4009524 -2.6871996 0.78609468 -405.26573 0 190400 -405.26573 -405.26573 0.18621264 1.3524652 0.033979025 -0.82780628 -405.26573 0 190500 -405.26573 -405.26573 0.63784084 -0.53559927 0.71329441 1.7358274 -405.26573 0 190600 -405.26573 -405.26573 -0.017012161 -0.0010613287 -0.031784495 -0.018190659 -405.26573 0 190700 -405.26573 -405.26573 -0.037088207 0.040023692 -0.10030265 -0.050985668 -405.26573 0 190800 -405.26573 -405.26573 -0.05264905 0.052880846 -0.0044490238 -0.20637897 -405.26573 0 190900 -405.26573 -405.26573 -0.00052271666 -0.0027553552 -0.00089758414 0.0020847893 -405.26573 0 191000 -405.26573 -405.26573 -7.2871594e-09 9.7987124e-08 -1.4543556e-07 2.5586959e-08 -405.26573 0 191100 -405.26573 -405.26573 -2.0610057e-09 6.3614524e-09 -8.2473086e-09 -4.2971609e-09 -405.26573 0 191105 -405.26573 -405.26573 4.0204885e-09 2.695064e-09 4.1787143e-09 5.1876872e-09 -405.26573 0 Loop time of 20.8429 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 = -405.265237816 -405.265733041 -405.265733041 Force two-norm initial, final = 0.803719 8.26027e-12 Force max component initial, final = 0.57718 4.42813e-12 Final line search alpha, max atom move = 1 4.42813e-12 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.493 | 18.493 | 18.493 | 0.0 | 88.73 Neigh | 0.39886 | 0.39886 | 0.39886 | 0.0 | 1.91 Comm | 0.62328 | 0.62328 | 0.62328 | 0.0 | 2.99 Output | 0.00054026 | 0.00054026 | 0.00054026 | 0.0 | 0.00 Modify | 0.0022752 | 0.0022752 | 0.0022752 | 0.0 | 0.01 Other | | 1.325 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7406 ave 7406 max 7406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43580 ave 43580 max 43580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43580 Ave neighs/atom = 375.69 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 : 191105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 191105 -405.27304 -405.27304 -31.343506 585.0015 -595.13674 -83.895277 -405.27304 0 191200 -405.27324 -405.27324 -3.0417408 -6.7615234 0.21968436 -2.5833834 -405.27324 0 191300 -405.27324 -405.27324 -2.1532915 -0.11209546 0.085205366 -6.4329845 -405.27324 0 191400 -405.27324 -405.27324 -0.12830722 1.4214072 -0.68765943 -1.1186694 -405.27324 0 191500 -405.27324 -405.27324 -0.25139583 -0.32619838 -0.336559 -0.091430127 -405.27324 0 191600 -405.27324 -405.27324 -0.050050834 -0.026011018 -0.13718064 0.013039155 -405.27324 0 191700 -405.27325 -405.27325 -0.26890792 -0.70489619 -0.067911762 -0.03391582 -405.27325 0 191800 -405.27325 -405.27325 -0.016021529 -0.023279712 0.0072626952 -0.032047571 -405.27325 0 191900 -405.27325 -405.27325 -1.2174111e-05 -4.2057878e-05 -3.1862408e-05 3.7397952e-05 -405.27325 0 192000 -405.27325 -405.27325 -2.3453978e-08 2.3293392e-07 -7.111252e-08 -2.3218334e-07 -405.27325 0 192036 -405.27325 -405.27325 4.1472065e-08 5.7403706e-08 1.5556436e-08 5.1456054e-08 -405.27325 0 Loop time of 19.0026 on 1 procs for 931 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.273041299 -405.273249559 -405.273249559 Force two-norm initial, final = 0.716464 6.89477e-11 Force max component initial, final = 0.507944 4.89691e-11 Final line search alpha, max atom move = 1 4.89691e-11 Iterations, force evaluations = 931 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.09 | 17.09 | 17.09 | 0.0 | 89.94 Neigh | 0.079549 | 0.079549 | 0.079549 | 0.0 | 0.42 Comm | 0.42174 | 0.42174 | 0.42174 | 0.0 | 2.22 Output | 0.00043631 | 0.00043631 | 0.00043631 | 0.0 | 0.00 Modify | 0.059276 | 0.059276 | 0.059276 | 0.0 | 0.31 Other | | 1.351 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7397 ave 7397 max 7397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43592 ave 43592 max 43592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43592 Ave neighs/atom = 375.793 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 : 192036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192036 -405.24628 -405.24628 38.318704 480.91888 -583.10818 217.14542 -405.24628 0 192100 -405.24659 -405.24659 -4.5659884 1.8434166 -7.0371319 -8.5042498 -405.24659 0 192200 -405.24659 -405.24659 0.54734085 -1.0645197 2.4293072 0.27723503 -405.24659 0 192300 -405.24659 -405.24659 -0.47359224 0.88461957 -0.46652067 -1.8388756 -405.24659 0 192400 -405.24659 -405.24659 0.0093017492 -0.15526717 0.020367165 0.16280525 -405.24659 0 192500 -405.24659 -405.24659 0.0050747379 -0.05859263 0.067004768 0.0068120756 -405.24659 0 192600 -405.24659 -405.24659 0.023045404 0.031744673 0.067463452 -0.030071912 -405.24659 0 192700 -405.24659 -405.24659 0.029790518 0.059184402 0.11555749 -0.085370335 -405.24659 0 192800 -405.24659 -405.24659 -0.0087673005 0.011687787 -0.029341701 -0.0086479875 -405.24659 0 192900 -405.24659 -405.24659 0.011880995 -0.0075515983 -0.00072096383 0.043915548 -405.24659 0 192907 -405.24659 -405.24659 -0.0086221058 -0.013382004 0.0012451436 -0.013729457 -405.24659 0 Loop time of 17.8128 on 1 procs for 871 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.24627804 -405.246592474 -405.246592474 Force two-norm initial, final = 0.674899 1.78417e-05 Force max component initial, final = 0.49761 1.17158e-05 Final line search alpha, max atom move = 1 1.17158e-05 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.096 | 16.096 | 16.096 | 0.0 | 90.36 Neigh | 0.14792 | 0.14792 | 0.14792 | 0.0 | 0.83 Comm | 0.36323 | 0.36323 | 0.36323 | 0.0 | 2.04 Output | 0.00043225 | 0.00043225 | 0.00043225 | 0.0 | 0.00 Modify | 0.022383 | 0.022383 | 0.022383 | 0.0 | 0.13 Other | | 1.183 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7397 ave 7397 max 7397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43596 ave 43596 max 43596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43596 Ave neighs/atom = 375.828 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 : 192907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 192907 -405.18088 -405.18088 131.38328 335.26273 -527.86782 586.75493 -405.18088 0 193000 -405.18204 -405.18204 3.5541698 -3.2592506 17.685463 -3.7637033 -405.18204 0 193100 -405.18206 -405.18206 3.5182571 2.6798279 3.1663933 4.7085501 -405.18206 0 193200 -405.18206 -405.18206 0.93239232 -0.94128458 -0.086782635 3.8252442 -405.18206 0 193300 -405.18206 -405.18206 -0.030682243 -0.049181821 0.17627866 -0.21914357 -405.18206 0 193400 -405.18206 -405.18206 0.031602779 0.050129661 0.14245916 -0.097780486 -405.18206 0 193500 -405.18206 -405.18206 -0.006398199 0.026268965 -0.035146193 -0.010317368 -405.18206 0 193600 -405.18206 -405.18206 0.00064332083 0.013756961 -0.010023919 -0.0018030794 -405.18206 0 193673 -405.18206 -405.18206 0.00016252066 -2.369117e-05 0.00030803836 0.00020321478 -405.18206 0 Loop time of 15.9995 on 1 procs for 766 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.180883399 -405.182056621 -405.182056621 Force two-norm initial, final = 0.750929 9.63605e-07 Force max component initial, final = 0.500736 2.62976e-07 Final line search alpha, max atom move = 1 2.62976e-07 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.345 | 14.345 | 14.345 | 0.0 | 89.66 Neigh | 0.37975 | 0.37975 | 0.37975 | 0.0 | 2.37 Comm | 0.30475 | 0.30475 | 0.30475 | 0.0 | 1.90 Output | 0.00035906 | 0.00035906 | 0.00035906 | 0.0 | 0.00 Modify | 0.0017965 | 0.0017965 | 0.0017965 | 0.0 | 0.01 Other | | 0.9678 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7386 ave 7386 max 7386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43547 ave 43547 max 43547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43547 Ave neighs/atom = 375.405 Neighbor list builds = 46 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 193673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 193673 -405.07766 -405.07766 190.85695 142.91664 -490.3084 919.96259 -405.07766 0 193700 -405.08012 -405.08012 0.84060008 10.199172 2.6605429 -10.337915 -405.08012 0 193800 -405.08035 -405.08035 2.3199691 -0.53458933 -6.5024938 13.99699 -405.08035 0 193900 -405.08036 -405.08036 -0.62394246 0.23945552 -9.8184415 7.7071586 -405.08036 0 194000 -405.08037 -405.08037 -1.9148833 -1.4327299 0.49365007 -4.8055701 -405.08037 0 194100 -405.08037 -405.08037 1.1637297 1.6017436 0.28480189 1.6046435 -405.08037 0 194200 -405.08037 -405.08037 0.28684151 0.070225778 0.60676006 0.18353869 -405.08037 0 194300 -405.08037 -405.08037 -0.23558184 -0.10787239 0.07208519 -0.67095832 -405.08037 0 194400 -405.08037 -405.08037 -0.069738992 -0.062677991 -0.099453286 -0.0470857 -405.08037 0 194437 -405.08037 -405.08037 0.019629048 0.019116171 0.019370052 0.020400919 -405.08037 0 Loop time of 16.4874 on 1 procs for 764 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.077659567 -405.080366151 -405.080366151 Force two-norm initial, final = 0.936578 4.2689e-05 Force max component initial, final = 0.785174 1.74089e-05 Final line search alpha, max atom move = 1 1.74089e-05 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.083 | 14.083 | 14.083 | 0.0 | 85.42 Neigh | 0.84788 | 0.84788 | 0.84788 | 0.0 | 5.14 Comm | 0.55321 | 0.55321 | 0.55321 | 0.0 | 3.36 Output | 0.00039697 | 0.00039697 | 0.00039697 | 0.0 | 0.00 Modify | 0.0018108 | 0.0018108 | 0.0018108 | 0.0 | 0.01 Other | | 1.001 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7385 ave 7385 max 7385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43518 ave 43518 max 43518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43518 Ave neighs/atom = 375.155 Neighbor list builds = 114 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 194437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 194437 -404.94205 -404.94205 257.62155 -35.807357 -414.74452 1223.4165 -404.94205 0 194500 -404.94658 -404.94658 -0.44199642 34.773901 -6.0903053 -30.009585 -404.94658 0 194600 -404.94669 -404.94669 5.6016633 2.0197977 11.570811 3.2143809 -404.94669 0 194700 -404.94669 -404.94669 -10.432113 -9.7814602 -13.1922 -8.3226782 -404.94669 0 194800 -404.94669 -404.94669 0.35214102 0.36365042 -1.7210632 2.4138358 -404.94669 0 194900 -404.94669 -404.94669 0.097689294 0.48223692 0.19542743 -0.38459646 -404.94669 0 195000 -404.94669 -404.94669 -0.022000197 -0.0036934498 0.11337711 -0.17568425 -404.94669 0 195100 -404.94669 -404.94669 -0.054559622 -0.12353954 -0.099967482 0.059828157 -404.94669 0 195200 -404.94669 -404.94669 -0.007403957 0.01290502 -0.008726604 -0.026390287 -404.94669 0 195249 -404.94669 -404.94669 0.0028995237 0.0017982252 0.021937702 -0.015037356 -404.94669 0 Loop time of 17.3673 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 = -404.942045724 -404.946692436 -404.946692436 Force two-norm initial, final = 1.15854 3.21472e-05 Force max component initial, final = 1.04433 1.87331e-05 Final line search alpha, max atom move = 1 1.87331e-05 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.029 | 15.029 | 15.029 | 0.0 | 86.54 Neigh | 0.8552 | 0.8552 | 0.8552 | 0.0 | 4.92 Comm | 0.48603 | 0.48603 | 0.48603 | 0.0 | 2.80 Output | 0.00038719 | 0.00038719 | 0.00038719 | 0.0 | 0.00 Modify | 0.0018687 | 0.0018687 | 0.0018687 | 0.0 | 0.01 Other | | 0.995 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7393 ave 7393 max 7393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43470 ave 43470 max 43470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43470 Ave neighs/atom = 374.741 Neighbor list builds = 102 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 195249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 195249 -404.78262 -404.78262 331.82073 -197.95651 -333.56202 1526.9807 -404.78262 0 195300 -404.78894 -404.78894 14.051649 -80.278887 -18.888128 141.32196 -404.78894 0 195400 -404.78918 -404.78918 2.1274588 16.44123 -14.978351 4.9194974 -404.78918 0 195500 -404.78919 -404.78919 1.5940343 -2.5805228 -0.19940869 7.5620345 -404.78919 0 195600 -404.78919 -404.78919 0.37428785 0.14679795 0.16311768 0.81294792 -404.78919 0 195700 -404.78919 -404.78919 -2.2163226 -2.5384676 -0.25096649 -3.8595336 -404.78919 0 195800 -404.78919 -404.78919 -0.23666186 -0.050726216 -0.065875084 -0.59338429 -404.78919 0 195900 -404.78919 -404.78919 -0.01213269 0.034139543 -0.018118526 -0.052419087 -404.78919 0 196000 -404.78919 -404.78919 0.00028559617 -0.0049247494 0.0059925597 -0.00021102183 -404.78919 0 196057 -404.78919 -404.78919 -7.4181191e-06 -4.1002955e-06 -1.0659148e-05 -7.4949135e-06 -404.78919 0 Loop time of 17.7215 on 1 procs for 808 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.782620009 -404.789194035 -404.789194035 Force two-norm initial, final = 1.4101 2.07056e-08 Force max component initial, final = 1.30374 9.10389e-09 Final line search alpha, max atom move = 1 9.10389e-09 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.977 | 14.977 | 14.977 | 0.0 | 84.52 Neigh | 1.2448 | 1.2448 | 1.2448 | 0.0 | 7.02 Comm | 0.58468 | 0.58468 | 0.58468 | 0.0 | 3.30 Output | 0.00039864 | 0.00039864 | 0.00039864 | 0.0 | 0.00 Modify | 0.022235 | 0.022235 | 0.022235 | 0.0 | 0.13 Other | | 0.8919 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7384 ave 7384 max 7384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43458 ave 43458 max 43458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43458 Ave neighs/atom = 374.638 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 : 196057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 196057 -404.60988 -404.60988 349.86634 -339.44778 -283.15195 1672.1987 -404.60988 0 196100 -404.61732 -404.61732 -30.905375 -87.587844 99.728437 -104.85672 -404.61732 0 196200 -404.61762 -404.61762 6.4728083 -5.6842613 12.99982 12.102866 -404.61762 0 196300 -404.61764 -404.61764 -3.5084474 -7.315242 -6.9183064 3.7082061 -404.61764 0 196400 -404.61764 -404.61764 -1.072327 -3.5744095 -0.15250998 0.50993866 -404.61764 0 196500 -404.61764 -404.61764 -0.99654904 -2.3424779 -2.4611051 1.8139358 -404.61764 0 196600 -404.61764 -404.61764 -0.32080866 0.36893461 -0.63857967 -0.69278093 -404.61764 0 196700 -404.61764 -404.61764 0.001709306 0.002441671 -0.0039649555 0.0066512025 -404.61764 0 196800 -404.61764 -404.61764 0.020524398 0.039993182 0.02713934 -0.0055593288 -404.61764 0 196900 -404.61764 -404.61764 0.0022996367 0.0072641664 -0.016940682 0.016575426 -404.61764 0 197000 -404.61764 -404.61764 -0.00061211071 0.0091260309 0.0058304104 -0.016792773 -404.61764 0 197100 -404.61764 -404.61764 8.7259204e-05 -0.0088492117 0.0018722551 0.0072387342 -404.61764 0 197200 -404.61764 -404.61764 2.3461656e-05 2.3456584e-05 2.2827107e-05 2.4101277e-05 -404.61764 0 197300 -404.61764 -404.61764 1.1440212e-08 8.5399597e-10 5.5906623e-09 2.7875976e-08 -404.61764 0 197400 -404.61764 -404.61764 -4.2415862e-09 -1.7920796e-09 -2.9877217e-08 1.8944538e-08 -404.61764 0 197452 -404.61764 -404.61764 -7.7926668e-09 -1.0359719e-08 -2.8285891e-09 -1.0189693e-08 -404.61764 0 Loop time of 29.1994 on 1 procs for 1395 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.609875185 -404.617641362 -404.617641362 Force two-norm initial, final = 1.54869 1.42177e-11 Force max component initial, final = 1.4281 8.85184e-12 Final line search alpha, max atom move = 1 8.85184e-12 Iterations, force evaluations = 1395 2790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.871 | 25.871 | 25.871 | 0.0 | 88.60 Neigh | 0.87727 | 0.87727 | 0.87727 | 0.0 | 3.00 Comm | 0.69491 | 0.69491 | 0.69491 | 0.0 | 2.38 Output | 0.021063 | 0.021063 | 0.021063 | 0.0 | 0.07 Modify | 0.023578 | 0.023578 | 0.023578 | 0.0 | 0.08 Other | | 1.712 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7384 ave 7384 max 7384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43439 ave 43439 max 43439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43439 Ave neighs/atom = 374.474 Neighbor list builds = 121 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 : 197452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 197452 -404.43318 -404.43318 368.37821 -439.82418 -215.8394 1760.7982 -404.43318 0 197500 -404.44114 -404.44114 -63.875352 -43.425837 -30.602062 -117.59816 -404.44114 0 197600 -404.44143 -404.44143 -10.75344 -15.124806 -38.427003 21.291489 -404.44143 0 197700 -404.44145 -404.44145 -0.31144593 -2.9127112 0.77233749 1.2060359 -404.44145 0 197800 -404.44145 -404.44145 0.32337966 0.61539059 1.381748 -1.0269996 -404.44145 0 197900 -404.44146 -404.44146 2.5156901 2.8766058 2.1045278 2.5659369 -404.44146 0 198000 -404.44146 -404.44146 -0.023081152 0.099675358 0.62578153 -0.79470034 -404.44146 0 198100 -404.44146 -404.44146 0.1777027 -0.30131752 -0.71146735 1.545893 -404.44146 0 198200 -404.44146 -404.44146 0.35408146 0.50831197 0.57370287 -0.019770454 -404.44146 0 198300 -404.44146 -404.44146 0.45039029 0.70559709 0.68980605 -0.044232275 -404.44146 0 198400 -404.44146 -404.44146 0.30558021 0.49467996 0.55759585 -0.13553518 -404.44146 0 198500 -404.44146 -404.44146 0.13551097 0.16248358 0.20957915 0.034470186 -404.44146 0 198568 -404.44146 -404.44146 0.071562972 0.059903558 0.048334731 0.10645063 -404.44146 0 Loop time of 24.1166 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 = energy tolerance Energy initial, next-to-last, final = -404.433184173 -404.441456086 -404.441456086 Force two-norm initial, final = 1.63421 0.000112617 Force max component initial, final = 1.5042 9.09178e-05 Final line search alpha, max atom move = 1 9.09178e-05 Iterations, force evaluations = 1116 2232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.413 | 20.413 | 20.413 | 0.0 | 84.64 Neigh | 1.6915 | 1.6915 | 1.6915 | 0.0 | 7.01 Comm | 0.44673 | 0.44673 | 0.44673 | 0.0 | 1.85 Output | 0.00051379 | 0.00051379 | 0.00051379 | 0.0 | 0.00 Modify | 0.0026031 | 0.0026031 | 0.0026031 | 0.0 | 0.01 Other | | 1.562 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7393 ave 7393 max 7393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43380 ave 43380 max 43380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43380 Ave neighs/atom = 373.966 Neighbor list builds = 181 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 198568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 198568 -404.26075 -404.26075 346.56955 -518.72527 -175.88184 1734.3158 -404.26075 0 198600 -404.26801 -404.26801 28.873873 159.47113 -44.787106 -28.062401 -404.26801 0 198700 -404.26863 -404.26863 3.8137696 6.0013211 5.984555 -0.54456722 -404.26863 0 198800 -404.26864 -404.26864 1.2918982 1.455763 1.0480133 1.3719182 -404.26864 0 198900 -404.26864 -404.26864 -0.30720672 0.34025596 -1.5156342 0.25375809 -404.26864 0 199000 -404.26864 -404.26864 -0.23903233 -0.24498291 -0.24437358 -0.22774049 -404.26864 0 199100 -404.26864 -404.26864 -0.40445139 -0.52543136 -0.54484235 -0.14308046 -404.26864 0 199200 -404.26864 -404.26864 -0.34228895 -0.46024143 -0.46374848 -0.10287694 -404.26864 0 199300 -404.26864 -404.26864 -1.3168054 -4.3089562 -4.0918404 4.4503804 -404.26864 0 199400 -404.26864 -404.26864 -0.14752352 0.2015179 -0.29219254 -0.35189591 -404.26864 0 199500 -404.26864 -404.26864 -0.1758772 0.27993009 -0.26438349 -0.54317821 -404.26864 0 199600 -404.26864 -404.26864 -0.0030671914 0.0071094454 0.12565598 -0.141967 -404.26864 0 199692 -404.26864 -404.26864 -0.031310839 -0.038975844 -0.03811743 -0.016839243 -404.26864 0 Loop time of 23.6743 on 1 procs for 1124 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.260746206 -404.268636489 -404.268636489 Force two-norm initial, final = 1.62491 5.03703e-05 Force max component initial, final = 1.48204 3.33257e-05 Final line search alpha, max atom move = 1 3.33257e-05 Iterations, force evaluations = 1124 2248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.772 | 20.772 | 20.772 | 0.0 | 87.74 Neigh | 0.86007 | 0.86007 | 0.86007 | 0.0 | 3.63 Comm | 0.62302 | 0.62302 | 0.62302 | 0.0 | 2.63 Output | 0.00053239 | 0.00053239 | 0.00053239 | 0.0 | 0.00 Modify | 0.0026119 | 0.0026119 | 0.0026119 | 0.0 | 0.01 Other | | 1.416 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7393 ave 7393 max 7393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 Neighbor list builds = 108 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 199692 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 199692 -404.0994 -404.0994 333.65939 -528.08522 -127.30955 1656.373 -404.0994 0 199700 -404.10486 -404.10486 -114.33702 -405.87563 -66.142495 129.00705 -404.10486 0 199800 -404.1064 -404.1064 21.435406 24.217586 5.776034 34.3126 -404.1064 0 199900 -404.10642 -404.10642 -0.42553426 0.29726975 -1.1298136 -0.44405893 -404.10642 0 200000 -404.10642 -404.10642 -1.2686718 2.8431608 -6.0185578 -0.63061851 -404.10642 0 200100 -404.10642 -404.10642 0.24089986 -0.08383674 0.4055186 0.40101773 -404.10642 0 200200 -404.10642 -404.10642 -0.012753479 -0.005321945 -0.03137778 -0.0015607126 -404.10642 0 200300 -404.10642 -404.10642 -0.0062701608 -0.11358127 -0.14015753 0.23492832 -404.10642 0 200400 -404.10642 -404.10642 7.3593275e-05 0.0048977842 -0.004506554 -0.00017045039 -404.10642 0 200500 -404.10642 -404.10642 1.0344184e-05 1.1495083e-05 9.2968741e-06 1.0240597e-05 -404.10642 0 200600 -404.10642 -404.10642 -1.5347767e-08 1.0343263e-08 -2.1168278e-08 -3.5218287e-08 -404.10642 0 200676 -404.10642 -404.10642 3.1116228e-10 -6.112434e-09 4.7728075e-09 2.2731134e-09 -404.10642 0 Loop time of 20.3403 on 1 procs for 984 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.099400453 -404.106420483 -404.106420483 Force two-norm initial, final = 1.55573 8.04478e-12 Force max component initial, final = 1.4159 5.22805e-12 Final line search alpha, max atom move = 1 5.22805e-12 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.948 | 17.948 | 17.948 | 0.0 | 88.24 Neigh | 0.63604 | 0.63604 | 0.63604 | 0.0 | 3.13 Comm | 0.39452 | 0.39452 | 0.39452 | 0.0 | 1.94 Output | 0.00047994 | 0.00047994 | 0.00047994 | 0.0 | 0.00 Modify | 0.0022969 | 0.0022969 | 0.0022969 | 0.0 | 0.01 Other | | 1.359 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7403 ave 7403 max 7403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 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 : 200676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 200676 -403.9545 -403.9545 296.66127 -516.43393 -98.469392 1504.8871 -403.9545 0 200700 -403.95967 -403.95967 -29.798039 -6.7096699 -37.69858 -44.985867 -403.95967 0 200800 -403.96018 -403.96018 11.96069 22.929689 16.708426 -3.7560466 -403.96018 0 200900 -403.9602 -403.9602 1.1854484 0.36177862 0.6988517 2.4957148 -403.9602 0 201000 -403.9602 -403.9602 -4.0864379 -2.1552892 -1.5760806 -8.5279438 -403.9602 0 201100 -403.9602 -403.9602 -2.2661263 -4.6153568 -0.12031514 -2.062707 -403.9602 0 201200 -403.9602 -403.9602 -0.42486972 -0.88134732 -0.58597874 0.19271692 -403.9602 0 201300 -403.9602 -403.9602 -0.0048352103 0.042358886 0.040127455 -0.096991972 -403.9602 0 201400 -403.9602 -403.9602 -1.7739942e-05 -3.5482536e-05 -2.2612204e-05 4.8749131e-06 -403.9602 0 201500 -403.9602 -403.9602 -4.7090784e-09 3.7129644e-07 -4.3016765e-07 4.4743982e-08 -403.9602 0 201541 -403.9602 -403.9602 1.5271477e-08 2.2177451e-08 6.1576074e-08 -3.7939093e-08 -403.9602 0 Loop time of 18.4943 on 1 procs for 865 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.954503702 -403.960203465 -403.960203465 Force two-norm initial, final = 1.42154 7.14587e-11 Force max component initial, final = 1.28684 5.26656e-11 Final line search alpha, max atom move = 1 5.26656e-11 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.892 | 15.892 | 15.892 | 0.0 | 85.93 Neigh | 0.94841 | 0.94841 | 0.94841 | 0.0 | 5.13 Comm | 0.43235 | 0.43235 | 0.43235 | 0.0 | 2.34 Output | 0.016799 | 0.016799 | 0.016799 | 0.0 | 0.09 Modify | 0.0020142 | 0.0020142 | 0.0020142 | 0.0 | 0.01 Other | | 1.203 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7431 ave 7431 max 7431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 126 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 : 201541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 201541 -403.82971 -403.82971 247.6136 -485.1144 -75.387545 1303.3427 -403.82971 0 201600 -403.83384 -403.83384 -2.9772192 3.6703261 46.912779 -59.514763 -403.83384 0 201700 -403.83394 -403.83394 1.0397926 2.2028969 3.5686268 -2.6521458 -403.83394 0 201800 -403.83394 -403.83394 -0.84102235 -4.8892411 -2.4570441 4.8232182 -403.83394 0 201900 -403.83394 -403.83394 -0.084133929 -0.72905423 -1.2633864 1.7400389 -403.83394 0 202000 -403.83394 -403.83394 0.030420994 0.039930166 0.023011581 0.028321236 -403.83394 0 202100 -403.83394 -403.83394 -0.00089251966 -0.0013464964 -0.0021489127 0.00081785012 -403.83394 0 202200 -403.83394 -403.83394 4.9141165e-05 -0.00025844081 0.0011996843 -0.00079382003 -403.83394 0 202278 -403.83394 -403.83394 -6.1061332e-07 2.944731e-06 3.0425515e-06 -7.8191224e-06 -403.83394 0 Loop time of 15.7387 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 = -403.829707583 -403.833938123 -403.833938123 Force two-norm initial, final = 1.2411 3.68305e-08 Force max component initial, final = 1.11482 7.92917e-09 Final line search alpha, max atom move = 1 7.92917e-09 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.475 | 13.475 | 13.475 | 0.0 | 85.61 Neigh | 0.77374 | 0.77374 | 0.77374 | 0.0 | 4.92 Comm | 0.52538 | 0.52538 | 0.52538 | 0.0 | 3.34 Output | 0.00035167 | 0.00035167 | 0.00035167 | 0.0 | 0.00 Modify | 0.0016959 | 0.0016959 | 0.0016959 | 0.0 | 0.01 Other | | 0.9629 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7423 ave 7423 max 7423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 Neighbor list builds = 99 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 202278 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 202278 -403.72751 -403.72751 207.97487 -397.94749 -53.223984 1075.0961 -403.72751 0 202300 -403.73009 -403.73009 -19.667168 -29.046135 -2.5143958 -27.440971 -403.73009 0 202400 -403.73034 -403.73034 -20.581959 -20.323627 -7.4652788 -33.956972 -403.73034 0 202500 -403.73036 -403.73036 0.5421944 1.8428051 -6.5223906 6.3061687 -403.73036 0 202600 -403.73036 -403.73036 0.38942339 0.88618806 2.6641093 -2.3820272 -403.73036 0 202700 -403.73036 -403.73036 -1.5612265 -0.65982875 -1.6315849 -2.3922658 -403.73036 0 202800 -403.73036 -403.73036 -0.12060648 0.12481909 0.11393397 -0.60057251 -403.73036 0 202900 -403.73036 -403.73036 -0.22180918 -0.010314569 0.024987507 -0.68010047 -403.73036 0 203000 -403.73036 -403.73036 -0.26260946 -0.27313184 -0.31569224 -0.19900431 -403.73036 0 203100 -403.73036 -403.73036 -0.032814977 -0.048308809 -0.010522244 -0.039613877 -403.73036 0 203200 -403.73036 -403.73036 -0.0020317148 0.0012865138 -0.0083297771 0.00094811882 -403.73036 0 203300 -403.73036 -403.73036 0.0059603196 0.0062697514 0.0015555177 0.01005569 -403.73036 0 203400 -403.73036 -403.73036 -2.5903079e-06 -1.2314424e-05 -1.5447227e-05 1.9990726e-05 -403.73036 0 203500 -403.73036 -403.73036 -1.0373203e-07 -1.0185154e-07 -6.0667606e-08 -1.4867696e-07 -403.73036 0 203592 -403.73036 -403.73036 -2.6894089e-09 -8.6798174e-09 -4.5647986e-09 5.1763892e-09 -403.73036 0 Loop time of 27.4082 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 = -403.727508558 -403.7303596 -403.7303596 Force two-norm initial, final = 1.02251 1.2952e-11 Force max component initial, final = 0.919808 7.42868e-12 Final line search alpha, max atom move = 1 7.42868e-12 Iterations, force evaluations = 1314 2628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.862 | 23.862 | 23.862 | 0.0 | 87.06 Neigh | 0.76854 | 0.76854 | 0.76854 | 0.0 | 2.80 Comm | 0.76267 | 0.76267 | 0.76267 | 0.0 | 2.78 Output | 0.00065207 | 0.00065207 | 0.00065207 | 0.0 | 0.00 Modify | 0.0030286 | 0.0030286 | 0.0030286 | 0.0 | 0.01 Other | | 2.011 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7424 ave 7424 max 7424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 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 : 203592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 203592 -403.64965 -403.64965 152.05724 -313.71061 -40.08218 809.96452 -403.64965 0 203600 -403.65094 -403.65094 82.374052 54.500658 78.246449 114.37505 -403.65094 0 203700 -403.65129 -403.65129 -3.4995345 3.1443119 4.7838255 -18.426741 -403.65129 0 203800 -403.65129 -403.65129 1.2769733 5.0098561 2.2903623 -3.4692984 -403.65129 0 203900 -403.6513 -403.6513 0.38105868 -0.2133752 1.0815451 0.27500608 -403.6513 0 204000 -403.6513 -403.6513 0.041052067 0.03951265 0.10753648 -0.023892932 -403.6513 0 204100 -403.6513 -403.6513 -0.045154159 -0.092521904 -0.06290541 0.019964838 -403.6513 0 204200 -403.6513 -403.6513 2.7385472e-06 -7.837358e-05 0.00015953085 -7.2941629e-05 -403.6513 0 204300 -403.6513 -403.6513 -1.3262533e-05 -8.1782536e-05 2.6136899e-05 1.5858038e-05 -403.6513 0 204375 -403.6513 -403.6513 3.1047261e-09 -2.235045e-09 -2.6548896e-09 1.4204113e-08 -403.6513 0 Loop time of 16.9635 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 = -403.649650622 -403.651295748 -403.651295748 Force two-norm initial, final = 0.775 6.34482e-11 Force max component initial, final = 0.693114 1.74464e-11 Final line search alpha, max atom move = 1 1.74464e-11 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.371 | 14.371 | 14.371 | 0.0 | 84.71 Neigh | 1.0971 | 1.0971 | 1.0971 | 0.0 | 6.47 Comm | 0.52091 | 0.52091 | 0.52091 | 0.0 | 3.07 Output | 0.00038314 | 0.00038314 | 0.00038314 | 0.0 | 0.00 Modify | 0.022198 | 0.022198 | 0.022198 | 0.0 | 0.13 Other | | 0.9524 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 140 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 204375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 204375 -403.59733 -403.59733 105.49163 -210.18839 -23.640342 550.30362 -403.59733 0 204400 -403.59802 -403.59802 -16.211549 -7.8345795 -23.326769 -17.473298 -403.59802 0 204500 -403.59808 -403.59808 -5.2422836 -5.8764013 -8.1122494 -1.7382002 -403.59808 0 204600 -403.59808 -403.59808 -0.1739615 2.5441886 2.0599124 -5.1259855 -403.59808 0 204700 -403.59808 -403.59808 -1.117779 -2.3640506 -0.69304452 -0.29624178 -403.59808 0 204800 -403.59808 -403.59808 -0.009892606 0.1001848 -0.1877106 0.057847987 -403.59808 0 204900 -403.59808 -403.59808 -0.0080172265 -0.065577401 0.037348177 0.0041775444 -403.59808 0 205000 -403.59808 -403.59808 -0.0048334398 0.0036049423 -0.0027858605 -0.015319401 -403.59808 0 205095 -403.59808 -403.59808 0.00093400359 0.0011016463 0.0007623059 0.00093805862 -403.59808 0 Loop time of 14.9442 on 1 procs for 720 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.597328872 -403.598082878 -403.598082878 Force two-norm initial, final = 0.525333 1.51401e-06 Force max component initial, final = 0.470987 9.4303e-07 Final line search alpha, max atom move = 1 9.4303e-07 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.886 | 12.886 | 12.886 | 0.0 | 86.23 Neigh | 0.38711 | 0.38711 | 0.38711 | 0.0 | 2.59 Comm | 0.40069 | 0.40069 | 0.40069 | 0.0 | 2.68 Output | 0.00037909 | 0.00037909 | 0.00037909 | 0.0 | 0.00 Modify | 0.0016747 | 0.0016747 | 0.0016747 | 0.0 | 0.01 Other | | 1.268 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 205095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205095 -403.57125 -403.57125 63.715383 -92.208805 -10.021719 293.37667 -403.57125 0 205100 -403.57139 -403.57139 17.630964 11.392456 12.257915 29.242522 -403.57139 0 205200 -403.57146 -403.57146 7.319211 0.47720993 8.8160461 12.664377 -403.57146 0 205300 -403.57146 -403.57146 -0.77826746 -1.8638294 -0.89435087 0.42337792 -403.57146 0 205400 -403.57146 -403.57146 0.63988621 0.2483825 -0.18706325 1.8583394 -403.57146 0 205500 -403.57146 -403.57146 0.40308556 0.72207621 0.13626424 0.35091623 -403.57146 0 205600 -403.57146 -403.57146 -0.011769409 -0.0092266054 -0.0097580607 -0.01632356 -403.57146 0 205700 -403.57146 -403.57146 -0.00015784828 0.00025119376 -0.0005282047 -0.0001965339 -403.57146 0 205800 -403.57146 -403.57146 2.5363907e-08 1.29221e-07 2.642303e-08 -7.9552312e-08 -403.57146 0 205900 -403.57146 -403.57146 4.3579639e-08 2.4690361e-08 8.4926403e-08 2.1122153e-08 -403.57146 0 205954 -403.57146 -403.57146 3.6762476e-09 -1.8458485e-09 8.4488732e-09 4.425718e-09 -403.57146 0 Loop time of 17.6104 on 1 procs for 859 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.571253692 -403.571459863 -403.571459863 Force two-norm initial, final = 0.273828 1.15541e-11 Force max component initial, final = 0.251118 7.23224e-12 Final line search alpha, max atom move = 1 7.23224e-12 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.576 | 15.576 | 15.576 | 0.0 | 88.45 Neigh | 0.37904 | 0.37904 | 0.37904 | 0.0 | 2.15 Comm | 0.41441 | 0.41441 | 0.41441 | 0.0 | 2.35 Output | 0.00043368 | 0.00043368 | 0.00043368 | 0.0 | 0.00 Modify | 0.0020351 | 0.0020351 | 0.0020351 | 0.0 | 0.01 Other | | 1.239 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 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 : 205954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 205954 -403.57188 -403.57188 14.913191 19.337414 8.9032371 16.498923 -403.57188 0 206000 -403.57189 -403.57189 -2.1214633 -6.4889099 3.4452871 -3.3207672 -403.57189 0 206100 -403.57189 -403.57189 0.87393983 0.69899475 0.78305276 1.139772 -403.57189 0 206200 -403.57189 -403.57189 -0.91523196 -1.0542514 -0.35346781 -1.3379767 -403.57189 0 206300 -403.57189 -403.57189 0.63783195 1.245566 0.082707069 0.58522278 -403.57189 0 206400 -403.57189 -403.57189 0.085850489 0.093007645 0.13433245 0.030211372 -403.57189 0 206500 -403.57189 -403.57189 -0.016796059 -0.041776111 0.002794834 -0.0114069 -403.57189 0 206600 -403.57189 -403.57189 0.013295477 0.026796282 -0.0040814108 0.017171558 -403.57189 0 206700 -403.57189 -403.57189 0.00013386424 1.9151586e-05 0.00023237752 0.00015006361 -403.57189 0 206800 -403.57189 -403.57189 8.9424348e-09 8.1246197e-09 -2.1424529e-08 4.0127214e-08 -403.57189 0 206900 -403.57189 -403.57189 6.420243e-09 3.2471619e-09 6.8874468e-09 9.1261202e-09 -403.57189 0 206970 -403.57189 -403.57189 1.6112342e-09 2.818497e-09 -5.8128259e-10 2.5964882e-09 -403.57189 0 Loop time of 20.4114 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 = -403.571878227 -403.57189061 -403.57189061 Force two-norm initial, final = 0.030387 4.46617e-12 Force max component initial, final = 0.0165531 2.41268e-12 Final line search alpha, max atom move = 1 2.41268e-12 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.384 | 18.384 | 18.384 | 0.0 | 90.07 Neigh | 0.09277 | 0.09277 | 0.09277 | 0.0 | 0.45 Comm | 0.50084 | 0.50084 | 0.50084 | 0.0 | 2.45 Output | 0.016803 | 0.016803 | 0.016803 | 0.0 | 0.08 Modify | 0.02267 | 0.02267 | 0.02267 | 0.0 | 0.11 Other | | 1.395 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7424 ave 7424 max 7424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43288 ave 43288 max 43288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43288 Ave neighs/atom = 373.172 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 : 206970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 206970 -403.59934 -403.59934 -55.461456 106.24677 12.137808 -284.76894 -403.59934 0 207000 -403.59953 -403.59953 -23.116657 -45.336515 -16.326799 -7.6866574 -403.59953 0 207100 -403.59956 -403.59956 0.67051869 0.89114091 -13.131862 14.252278 -403.59956 0 207200 -403.59956 -403.59956 -0.59938383 -7.0258022 2.9715261 2.2561246 -403.59956 0 207300 -403.59956 -403.59956 0.060031243 1.5099441 0.050925517 -1.3807758 -403.59956 0 207400 -403.59956 -403.59956 -0.079784713 -0.14011077 0.073542337 -0.1727857 -403.59956 0 207500 -403.59956 -403.59956 0.099425671 0.095932825 0.0286497 0.17369449 -403.59956 0 207600 -403.59956 -403.59956 -0.13132914 -0.27684153 -0.19515803 0.078012131 -403.59956 0 207700 -403.59956 -403.59956 -0.097404025 -0.075526009 -0.083053891 -0.13363218 -403.59956 0 207800 -403.59956 -403.59956 0.012924025 0.0057832655 0.0069695469 0.026019262 -403.59956 0 207900 -403.59956 -403.59956 -0.0026877393 0.0046676343 0.0020769804 -0.014807833 -403.59956 0 208000 -403.59956 -403.59956 -0.00074055045 -0.00082772293 -0.0046975822 0.0033036538 -403.59956 0 208069 -403.59956 -403.59956 8.3339382e-07 6.4575278e-06 3.7580298e-06 -7.7153761e-06 -403.59956 0 Loop time of 22.6206 on 1 procs for 1099 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.599336944 -403.5995603 -403.5995603 Force two-norm initial, final = 0.271527 5.78413e-08 Force max component initial, final = 0.243768 1.31834e-08 Final line search alpha, max atom move = 1 1.31834e-08 Iterations, force evaluations = 1099 2198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.927 | 19.927 | 19.927 | 0.0 | 88.09 Neigh | 0.68234 | 0.68234 | 0.68234 | 0.0 | 3.02 Comm | 0.55915 | 0.55915 | 0.55915 | 0.0 | 2.47 Output | 0.016796 | 0.016796 | 0.016796 | 0.0 | 0.07 Modify | 0.0024633 | 0.0024633 | 0.0024633 | 0.0 | 0.01 Other | | 1.433 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7444 ave 7444 max 7444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43284 ave 43284 max 43284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43284 Ave neighs/atom = 373.138 Neighbor list builds = 68 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 208069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 208069 -403.65323 -403.65323 -111.62152 204.68747 14.552505 -554.10455 -403.65323 0 208100 -403.65392 -403.65392 -9.3275731 28.043083 -56.244193 0.21839076 -403.65392 0 208200 -403.65401 -403.65401 -1.4738116 6.3294217 -8.5323311 -2.2185253 -403.65401 0 208300 -403.65402 -403.65402 1.9230938 1.1828378 2.6941181 1.8923256 -403.65402 0 208400 -403.65402 -403.65402 0.3249795 -0.43848885 0.26233067 1.1510967 -403.65402 0 208500 -403.65402 -403.65402 0.1377669 -0.33974875 0.36647419 0.38657524 -403.65402 0 208600 -403.65402 -403.65402 0.045669073 0.065968636 0.027293778 0.043744803 -403.65402 0 208700 -403.65402 -403.65402 0.032183553 0.037087885 0.018780102 0.040682671 -403.65402 0 208800 -403.65402 -403.65402 -0.00079225749 0.0059983262 0.010752895 -0.019127993 -403.65402 0 208900 -403.65402 -403.65402 -9.571298e-06 0.00012265382 -0.0002058692 5.4501478e-05 -403.65402 0 209000 -403.65402 -403.65402 -3.2010064e-09 -1.5306129e-08 2.8812214e-08 -2.3109104e-08 -403.65402 0 209100 -403.65402 -403.65402 -1.8459473e-09 2.6100003e-08 -3.0389063e-08 -1.2487821e-09 -403.65402 0 209129 -403.65402 -403.65402 -3.6385674e-09 -1.2245422e-08 1.4718059e-09 -1.4208592e-10 -403.65402 0 Loop time of 21.9713 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 = energy tolerance Energy initial, next-to-last, final = -403.653231618 -403.654015869 -403.654015869 Force two-norm initial, final = 0.526289 1.09751e-11 Force max component initial, final = 0.474298 1.04798e-11 Final line search alpha, max atom move = 1 1.04798e-11 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.448 | 19.448 | 19.448 | 0.0 | 88.51 Neigh | 0.74502 | 0.74502 | 0.74502 | 0.0 | 3.39 Comm | 0.44787 | 0.44787 | 0.44787 | 0.0 | 2.04 Output | 0.00057173 | 0.00057173 | 0.00057173 | 0.0 | 0.00 Modify | 0.0024233 | 0.0024233 | 0.0024233 | 0.0 | 0.01 Other | | 1.328 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43316 ave 43316 max 43316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43316 Ave neighs/atom = 373.414 Neighbor list builds = 88 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 209129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209129 -403.7328 -403.7328 -158.96191 301.96153 30.833807 -809.68107 -403.7328 0 209200 -403.73444 -403.73444 0.40816963 4.0066374 -7.1650172 4.3828887 -403.73444 0 209300 -403.73446 -403.73446 -5.3989993 -5.0657043 -1.5694092 -9.5618843 -403.73446 0 209400 -403.73447 -403.73447 5.0591439 4.6355086 4.9854119 5.5565113 -403.73447 0 209500 -403.73447 -403.73447 0.59198895 0.73342336 1.3847999 -0.34225643 -403.73447 0 209600 -403.73447 -403.73447 0.080561229 0.13468433 0.090018479 0.016980878 -403.73447 0 209700 -403.73447 -403.73447 -0.19398863 -0.24541629 -0.20388082 -0.13266878 -403.73447 0 209800 -403.73447 -403.73447 -0.062169815 0.0040427682 -0.095024574 -0.09552764 -403.73447 0 209900 -403.73447 -403.73447 -3.705857e-05 -9.0219011e-05 -0.00062206302 0.00060110632 -403.73447 0 209925 -403.73447 -403.73447 -0.00080578025 -0.00097574334 -0.00069266349 -0.00074893392 -403.73447 0 Loop time of 16.9261 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 = -403.732795035 -403.734467307 -403.734467307 Force two-norm initial, final = 0.769718 1.21195e-06 Force max component initial, final = 0.692984 8.34884e-07 Final line search alpha, max atom move = 1 8.34884e-07 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.391 | 14.391 | 14.391 | 0.0 | 85.02 Neigh | 0.9883 | 0.9883 | 0.9883 | 0.0 | 5.84 Comm | 0.59217 | 0.59217 | 0.59217 | 0.0 | 3.50 Output | 0.00039053 | 0.00039053 | 0.00039053 | 0.0 | 0.00 Modify | 0.0018609 | 0.0018609 | 0.0018609 | 0.0 | 0.01 Other | | 0.9524 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7441 ave 7441 max 7441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43300 ave 43300 max 43300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43300 Ave neighs/atom = 373.276 Neighbor list builds = 112 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 209925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 209925 -403.83652 -403.83652 -210.66093 381.76836 39.339327 -1053.0905 -403.83652 0 210000 -403.83933 -403.83933 -55.18619 -127.63585 -9.5518966 -28.370823 -403.83933 0 210100 -403.83939 -403.83939 8.8489678 -0.45886039 4.9855227 22.020241 -403.83939 0 210200 -403.83939 -403.83939 1.0671891 3.7016745 0.32344937 -0.82355669 -403.83939 0 210300 -403.83939 -403.83939 0.011034439 -0.079293939 0.07347746 0.038919794 -403.83939 0 210400 -403.83939 -403.83939 -0.016945034 0.074408177 -0.058776234 -0.066467045 -403.83939 0 210500 -403.83939 -403.83939 -0.0013438702 0.00092048236 -0.0096269787 0.0046748858 -403.83939 0 210538 -403.83939 -403.83939 -0.0050641147 0.0014020538 -0.0073248308 -0.0092695671 -403.83939 0 Loop time of 13.4089 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 = -403.83651768 -403.839391405 -403.839391405 Force two-norm initial, final = 0.997508 1.03441e-05 Force max component initial, final = 0.901164 7.93293e-06 Final line search alpha, max atom move = 1 7.93293e-06 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.068 | 11.068 | 11.068 | 0.0 | 82.54 Neigh | 1.0703 | 1.0703 | 1.0703 | 0.0 | 7.98 Comm | 0.43998 | 0.43998 | 0.43998 | 0.0 | 3.28 Output | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.00 Modify | 0.0014164 | 0.0014164 | 0.0014164 | 0.0 | 0.01 Other | | 0.8286 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7440 ave 7440 max 7440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43292 ave 43292 max 43292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43292 Ave neighs/atom = 373.207 Neighbor list builds = 124 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 210538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 210538 -403.96295 -403.96295 -252.5449 444.60066 61.681238 -1263.9166 -403.96295 0 210600 -403.96695 -403.96695 45.131743 54.556846 79.431507 1.4068747 -403.96695 0 210700 -403.96711 -403.96711 -0.0054455942 -10.453662 -1.5745866 12.011912 -403.96711 0 210800 -403.96712 -403.96712 2.9774899 9.6172307 3.1701075 -3.8548686 -403.96712 0 210900 -403.96712 -403.96712 0.5453194 1.0797093 0.5554994 0.00074944901 -403.96712 0 211000 -403.96712 -403.96712 0.2425692 1.4165229 0.11795947 -0.80677474 -403.96712 0 211100 -403.96712 -403.96712 -0.081071478 -0.035103194 -0.062485925 -0.14562532 -403.96712 0 211200 -403.96712 -403.96712 0.043432766 0.070892308 0.0067308773 0.052675112 -403.96712 0 211300 -403.96712 -403.96712 0.0057690362 0.010780467 0.0059636182 0.00056302358 -403.96712 0 211400 -403.96712 -403.96712 0.00013038461 0.0010604079 -0.00041285929 -0.00025639479 -403.96712 0 211500 -403.96712 -403.96712 -1.594672e-06 2.7957627e-06 -7.7104199e-07 -6.8087366e-06 -403.96712 0 211600 -403.96712 -403.96712 6.9656402e-07 1.5777938e-06 -2.1656795e-07 7.2846622e-07 -403.96712 0 211699 -403.96712 -403.96712 2.8803698e-08 -2.8463224e-08 1.1007881e-07 4.7955111e-09 -403.96712 0 Loop time of 24.2524 on 1 procs for 1161 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.96294531 -403.967123925 -403.967123925 Force two-norm initial, final = 1.19399 1.0942e-10 Force max component initial, final = 1.08133 9.41594e-11 Final line search alpha, max atom move = 1 9.41594e-11 Iterations, force evaluations = 1161 2322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.117 | 21.117 | 21.117 | 0.0 | 87.07 Neigh | 0.89893 | 0.89893 | 0.89893 | 0.0 | 3.71 Comm | 0.71661 | 0.71661 | 0.71661 | 0.0 | 2.95 Output | 0.00057149 | 0.00057149 | 0.00057149 | 0.0 | 0.00 Modify | 0.0026846 | 0.0026846 | 0.0026846 | 0.0 | 0.01 Other | | 1.517 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43256 ave 43256 max 43256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43256 Ave neighs/atom = 372.897 Neighbor list builds = 112 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 211699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 211699 -404.10923 -404.10923 -296.92468 460.81119 89.796462 -1441.3817 -404.10923 0 211700 -404.10974 -404.10974 150.30114 232.15592 136.30573 82.441772 -404.10974 0 211800 -404.11465 -404.11465 58.321002 92.231087 109.18438 -26.452466 -404.11465 0 211900 -404.11476 -404.11476 2.0882045 4.4417272 -10.770536 12.593422 -404.11476 0 212000 -404.11477 -404.11477 -2.1258968 -4.3074643 -3.6363989 1.566173 -404.11477 0 212100 -404.11477 -404.11477 -0.86992903 -1.1786467 -0.60689558 -0.82424483 -404.11477 0 212200 -404.11477 -404.11477 -1.4706385 -0.43046088 0.42036008 -4.4018148 -404.11477 0 212300 -404.11477 -404.11477 -0.15810022 -0.34368692 0.13175379 -0.26236753 -404.11477 0 212400 -404.11477 -404.11477 0.38113507 0.52396093 0.52792935 0.091514919 -404.11477 0 212500 -404.11477 -404.11477 0.012427704 -0.017752761 -0.0042498717 0.059285745 -404.11477 0 212575 -404.11477 -404.11477 0.0012448905 0.0050886091 -0.013726736 0.012372798 -404.11477 0 Loop time of 18.5078 on 1 procs for 876 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.109232631 -404.114769569 -404.114769569 Force two-norm initial, final = 1.35054 1.91236e-05 Force max component initial, final = 1.23285 1.17381e-05 Final line search alpha, max atom move = 1 1.17381e-05 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.107 | 16.107 | 16.107 | 0.0 | 87.03 Neigh | 0.86577 | 0.86577 | 0.86577 | 0.0 | 4.68 Comm | 0.53633 | 0.53633 | 0.53633 | 0.0 | 2.90 Output | 0.000458 | 0.000458 | 0.000458 | 0.0 | 0.00 Modify | 0.0019372 | 0.0019372 | 0.0019372 | 0.0 | 0.01 Other | | 0.9965 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7403 ave 7403 max 7403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43252 ave 43252 max 43252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43252 Ave neighs/atom = 372.862 Neighbor list builds = 108 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 212575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 212575 -404.2716 -404.2716 -314.62161 483.86035 122.8428 -1550.568 -404.2716 0 212600 -404.27742 -404.27742 -67.294827 13.853213 -366.07824 150.34054 -404.27742 0 212700 -404.27814 -404.27814 -28.231694 -44.243327 -36.336678 -4.1150778 -404.27814 0 212800 -404.27827 -404.27827 1.4777533 12.971913 -3.6353249 -4.9033287 -404.27827 0 212900 -404.27828 -404.27828 0.6543495 0.66373767 -0.28855774 1.5878686 -404.27828 0 213000 -404.27828 -404.27828 -0.19407249 -0.73828875 -0.14356182 0.29963309 -404.27828 0 213100 -404.27828 -404.27828 -0.089956133 0.12750461 -0.7963213 0.39894829 -404.27828 0 213200 -404.27828 -404.27828 0.2201396 0.23192809 0.47152738 -0.043036665 -404.27828 0 213300 -404.27828 -404.27828 0.099512212 0.062521446 0.57252669 -0.3365115 -404.27828 0 213400 -404.27828 -404.27828 -0.042840847 -0.00011939435 0.19563092 -0.32403407 -404.27828 0 213500 -404.27828 -404.27828 -0.039942432 0.025369795 0.027293274 -0.17249036 -404.27828 0 213600 -404.27828 -404.27828 -0.031208397 0.077921085 0.086611328 -0.2581576 -404.27828 0 213700 -404.27828 -404.27828 0.0050049745 0.033145853 -0.021171418 0.0030404886 -404.27828 0 213800 -404.27828 -404.27828 0.0053886468 -0.0013979023 0.0079099543 0.0096538882 -404.27828 0 213900 -404.27828 -404.27828 0.0003369921 0.00043439519 0.00025655044 0.00032003066 -404.27828 0 213984 -404.27828 -404.27828 4.6557451e-05 4.8592032e-05 5.5808683e-06 8.5499453e-05 -404.27828 0 Loop time of 29.8 on 1 procs for 1409 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.271599189 -404.278276627 -404.278276627 Force two-norm initial, final = 1.45313 8.48862e-08 Force max component initial, final = 1.32585 7.31215e-08 Final line search alpha, max atom move = 1 7.31215e-08 Iterations, force evaluations = 1409 2818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.445 | 25.445 | 25.445 | 0.0 | 85.38 Neigh | 1.4451 | 1.4451 | 1.4451 | 0.0 | 4.85 Comm | 0.80478 | 0.80478 | 0.80478 | 0.0 | 2.70 Output | 0.00069451 | 0.00069451 | 0.00069451 | 0.0 | 0.00 Modify | 0.0032473 | 0.0032473 | 0.0032473 | 0.0 | 0.01 Other | | 2.102 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7403 ave 7403 max 7403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43268 ave 43268 max 43268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43268 Ave neighs/atom = 373 Neighbor list builds = 176 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 213984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 213984 -404.44469 -404.44469 -330.88626 463.74031 162.58189 -1618.981 -404.44469 0 214000 -404.45074 -404.45074 -394.73645 -691.72359 -277.22405 -215.26173 -404.45074 0 214100 -404.45217 -404.45217 -8.9486635 -3.8075677 -15.622073 -7.4163504 -404.45217 0 214200 -404.45219 -404.45219 -0.49377534 0.25780419 -2.3149017 0.57577146 -404.45219 0 214300 -404.45219 -404.45219 -2.2726609 -4.2886486 -0.53559016 -1.993744 -404.45219 0 214400 -404.45219 -404.45219 0.39999069 -0.76686227 0.71477952 1.2520548 -404.45219 0 214500 -404.45219 -404.45219 -0.12129938 0.42570161 -0.44690001 -0.34269973 -404.45219 0 214600 -404.45219 -404.45219 0.0084039583 0.12821496 0.14220218 -0.24520526 -404.45219 0 214691 -404.45219 -404.45219 -0.0081287892 -0.023923391 0.044332661 -0.044795637 -404.45219 0 Loop time of 15.1415 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 = -404.444688889 -404.452188715 -404.452188715 Force two-norm initial, final = 1.51073 7.9586e-05 Force max component initial, final = 1.38389 3.82989e-05 Final line search alpha, max atom move = 1 3.82989e-05 Iterations, force evaluations = 707 1414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.944 | 12.944 | 12.944 | 0.0 | 85.48 Neigh | 0.80354 | 0.80354 | 0.80354 | 0.0 | 5.31 Comm | 0.32247 | 0.32247 | 0.32247 | 0.0 | 2.13 Output | 0.00035167 | 0.00035167 | 0.00035167 | 0.0 | 0.00 Modify | 0.022071 | 0.022071 | 0.022071 | 0.0 | 0.15 Other | | 1.05 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7403 ave 7403 max 7403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43304 ave 43304 max 43304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43304 Ave neighs/atom = 373.31 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 : 214691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 214691 -404.62164 -404.62164 -330.88027 423.83212 211.3757 -1627.8486 -404.62164 0 214700 -404.6271 -404.6271 -464.3191 -164.43887 -491.04337 -737.47504 -404.6271 0 214800 -404.62935 -404.62935 -17.024697 24.74913 -30.940741 -44.88248 -404.62935 0 214900 -404.6294 -404.6294 1.191061 2.2993104 4.7459892 -3.4721166 -404.6294 0 215000 -404.6294 -404.6294 -0.06768766 -1.2643937 -1.1980546 2.2593854 -404.6294 0 215100 -404.6294 -404.6294 -0.3874872 0.80943703 -0.48572025 -1.4861784 -404.6294 0 215200 -404.6294 -404.6294 0.066487662 -0.43466942 -0.25870448 0.89283689 -404.6294 0 215300 -404.6294 -404.6294 -0.24344985 0.28995066 -0.90689904 -0.11340116 -404.6294 0 215400 -404.6294 -404.6294 0.00085263279 -0.025212552 -0.04785062 0.07562107 -404.6294 0 215500 -404.6294 -404.6294 0.0096954251 0.0028690094 0.0021287532 0.024088513 -404.6294 0 215600 -404.6294 -404.6294 0.0075934441 0.0091705578 0.0044848489 0.0091249257 -404.6294 0 215700 -404.6294 -404.6294 0.0069145867 0.0058565379 0.013702975 0.0011842472 -404.6294 0 215800 -404.6294 -404.6294 0.00012253311 0.00047069378 0.0011584224 -0.0012615169 -404.6294 0 Loop time of 23.2978 on 1 procs for 1109 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.621639629 -404.629401541 -404.629401541 Force two-norm initial, final = 1.51453 1.91567e-06 Force max component initial, final = 1.39102 1.07823e-06 Final line search alpha, max atom move = 1 1.07823e-06 Iterations, force evaluations = 1109 2218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.037 | 20.037 | 20.037 | 0.0 | 86.00 Neigh | 1.0042 | 1.0042 | 1.0042 | 0.0 | 4.31 Comm | 0.50794 | 0.50794 | 0.50794 | 0.0 | 2.18 Output | 0.020904 | 0.020904 | 0.020904 | 0.0 | 0.09 Modify | 0.018794 | 0.018794 | 0.018794 | 0.0 | 0.08 Other | | 1.709 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7385 ave 7385 max 7385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43344 ave 43344 max 43344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43344 Ave neighs/atom = 373.655 Neighbor list builds = 120 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 215800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 215800 -404.79393 -404.79393 -318.32846 330.80813 269.00254 -1554.7961 -404.79393 0 215900 -404.80115 -404.80115 -20.35003 -27.441613 -46.182174 12.573697 -404.80115 0 216000 -404.80122 -404.80122 -1.2792686 -10.377921 -0.00040695642 6.5405218 -404.80122 0 216100 -404.80122 -404.80122 3.0288137 -0.39124754 2.3756343 7.1020542 -404.80122 0 216200 -404.80122 -404.80122 0.9827017 0.90870043 -1.5688746 3.6082792 -404.80122 0 216300 -404.80122 -404.80122 -0.32760739 -0.39301833 -0.2332544 -0.35654944 -404.80122 0 216400 -404.80122 -404.80122 -0.48717448 -0.039148864 -0.099890521 -1.3224841 -404.80122 0 216447 -404.80122 -404.80122 -0.077046985 -0.060816345 -0.05773327 -0.11259134 -404.80122 0 Loop time of 14.1129 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 = -404.793929312 -404.801222966 -404.801222966 Force two-norm initial, final = 1.44171 0.000150782 Force max component initial, final = 1.32818 9.62041e-05 Final line search alpha, max atom move = 1 9.62041e-05 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.768 | 11.768 | 11.768 | 0.0 | 83.39 Neigh | 0.93801 | 0.93801 | 0.93801 | 0.0 | 6.65 Comm | 0.4466 | 0.4466 | 0.4466 | 0.0 | 3.16 Output | 0.00031018 | 0.00031018 | 0.00031018 | 0.0 | 0.00 Modify | 0.0014949 | 0.0014949 | 0.0014949 | 0.0 | 0.01 Other | | 0.958 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7395 ave 7395 max 7395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43376 ave 43376 max 43376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43376 Ave neighs/atom = 373.931 Neighbor list builds = 126 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 216447 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 216447 -404.9523 -404.9523 -290.6985 196.57835 326.49011 -1395.164 -404.9523 0 216500 -404.95794 -404.95794 -6.4527022 75.932133 28.114079 -123.40432 -404.95794 0 216600 -404.95829 -404.95829 46.990881 58.453354 62.887008 19.63228 -404.95829 0 216700 -404.95838 -404.95838 0.98194219 -1.4181305 -1.9291898 6.2931469 -404.95838 0 216800 -404.95838 -404.95838 -1.3357103 1.3724212 -0.33532568 -5.0442264 -404.95838 0 216900 -404.95838 -404.95838 -0.053204257 0.37864796 -0.22370333 -0.3145574 -404.95838 0 217000 -404.95838 -404.95838 -0.24768269 -0.27375602 -0.18484748 -0.28444456 -404.95838 0 217100 -404.95838 -404.95838 -0.010721985 -0.056429155 0.060006281 -0.03574308 -404.95838 0 217200 -404.95838 -404.95838 0.019817007 -0.029781648 0.043171569 0.0460611 -404.95838 0 217300 -404.95838 -404.95838 8.4624044e-05 0.00038410297 5.8672375e-06 -0.00013609807 -404.95838 0 217400 -404.95838 -404.95838 1.1166849e-05 7.5175199e-07 1.7675443e-05 1.5073353e-05 -404.95838 0 217500 -404.95838 -404.95838 2.1878948e-07 3.5660731e-07 1.013418e-07 1.9841932e-07 -404.95838 0 217600 -404.95838 -404.95838 2.5100932e-08 1.3366573e-07 -2.7887249e-08 -3.0475683e-08 -404.95838 0 217700 -404.95838 -404.95838 1.274307e-08 5.5060495e-09 2.5059034e-08 7.6641278e-09 -404.95838 0 217701 -404.95838 -404.95838 -4.6543808e-09 -1.4279171e-08 5.7926934e-09 -5.4766647e-09 -404.95838 0 Loop time of 26.8619 on 1 procs for 1254 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.952304468 -404.958379077 -404.958379077 Force two-norm initial, final = 1.29478 1.44517e-11 Force max component initial, final = 1.19148 1.21896e-11 Final line search alpha, max atom move = 1 1.21896e-11 Iterations, force evaluations = 1254 2508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.637 | 22.637 | 22.637 | 0.0 | 84.27 Neigh | 1.7253 | 1.7253 | 1.7253 | 0.0 | 6.42 Comm | 0.71101 | 0.71101 | 0.71101 | 0.0 | 2.65 Output | 0.00060582 | 0.00060582 | 0.00060582 | 0.0 | 0.00 Modify | 0.0027266 | 0.0027266 | 0.0027266 | 0.0 | 0.01 Other | | 1.785 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7396 ave 7396 max 7396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43368 ave 43368 max 43368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43368 Ave neighs/atom = 373.862 Neighbor list builds = 194 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 217701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 217701 -405.08678 -405.08678 -252.13925 26.889873 393.15728 -1176.4649 -405.08678 0 217800 -405.09112 -405.09112 -23.222452 -31.248874 -26.327392 -12.091089 -405.09112 0 217900 -405.09117 -405.09117 -2.660473 -2.274729 -3.7736074 -1.9330825 -405.09117 0 218000 -405.09117 -405.09117 0.47586437 3.3210338 0.90168604 -2.7951267 -405.09117 0 218100 -405.09117 -405.09117 -0.53805132 -0.64148968 0.09071936 -1.0633836 -405.09117 0 218200 -405.09117 -405.09117 -0.43057147 -0.67666195 -0.50223065 -0.11282181 -405.09117 0 218300 -405.09117 -405.09117 -0.28637711 0.081642218 -0.40842513 -0.53234841 -405.09117 0 218400 -405.09117 -405.09117 -0.018978675 0.070983567 -0.13597293 0.0080533388 -405.09117 0 218500 -405.09117 -405.09117 0.0019907401 0.0058988527 0.020408964 -0.020335596 -405.09117 0 218575 -405.09117 -405.09117 0.0016012301 0.0020345836 0.0016193629 0.0011497439 -405.09117 0 Loop time of 18.5804 on 1 procs for 874 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.086782642 -405.091172263 -405.091172263 Force two-norm initial, final = 1.10912 2.45702e-06 Force max component initial, final = 1.00446 1.73663e-06 Final line search alpha, max atom move = 1 1.73663e-06 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.33 | 16.33 | 16.33 | 0.0 | 87.89 Neigh | 0.88225 | 0.88225 | 0.88225 | 0.0 | 4.75 Comm | 0.37879 | 0.37879 | 0.37879 | 0.0 | 2.04 Output | 0.00038266 | 0.00038266 | 0.00038266 | 0.0 | 0.00 Modify | 0.0019283 | 0.0019283 | 0.0019283 | 0.0 | 0.01 Other | | 0.9873 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7397 ave 7397 max 7397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43380 ave 43380 max 43380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43380 Ave neighs/atom = 373.966 Neighbor list builds = 124 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 218575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 218575 -405.18902 -405.18902 -187.52271 -161.44601 459.66961 -860.79172 -405.18902 0 218600 -405.19124 -405.19124 -8.3696464 -22.986636 -40.285957 38.163654 -405.19124 0 218700 -405.19154 -405.19154 8.7890288 30.910363 -37.797473 33.254196 -405.19154 0 218800 -405.19156 -405.19156 4.2844028 4.0818474 2.5245838 6.2467771 -405.19156 0 218900 -405.19156 -405.19156 1.0568481 2.0378166 1.9505723 -0.81784465 -405.19156 0 219000 -405.19156 -405.19156 -2.8604971 -0.83922826 -2.3977852 -5.3444779 -405.19156 0 219100 -405.19156 -405.19156 0.06225374 -0.0023597966 -0.074528007 0.26364902 -405.19156 0 219200 -405.19156 -405.19156 0.79888828 -0.19991428 0.95629191 1.6402872 -405.19156 0 219300 -405.19156 -405.19156 -5.6444909e-05 -0.0028513943 0.0018056019 0.00087645767 -405.19156 0 219400 -405.19156 -405.19156 -1.737214e-07 1.5469809e-06 1.5613743e-06 -3.6295194e-06 -405.19156 0 219500 -405.19156 -405.19156 -1.7663505e-08 -2.1723869e-08 -1.5551024e-08 -1.5715623e-08 -405.19156 0 219505 -405.19156 -405.19156 1.3880539e-08 6.4002424e-09 2.2772566e-08 1.2468809e-08 -405.19156 0 Loop time of 19.5767 on 1 procs for 930 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.189016737 -405.191557295 -405.191557295 Force two-norm initial, final = 0.880171 2.50555e-11 Force max component initial, final = 0.734782 1.94317e-11 Final line search alpha, max atom move = 1 1.94317e-11 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.721 | 16.721 | 16.721 | 0.0 | 85.41 Neigh | 0.90373 | 0.90373 | 0.90373 | 0.0 | 4.62 Comm | 0.54935 | 0.54935 | 0.54935 | 0.0 | 2.81 Output | 0.020828 | 0.020828 | 0.020828 | 0.0 | 0.11 Modify | 0.0022066 | 0.0022066 | 0.0022066 | 0.0 | 0.01 Other | | 1.379 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7388 ave 7388 max 7388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43404 ave 43404 max 43404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43404 Ave neighs/atom = 374.172 Neighbor list builds = 108 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 219505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 219505 -405.25345 -405.25345 -116.54235 -344.1952 509.41962 -514.85147 -405.25345 0 219600 -405.25451 -405.25451 7.1247505 15.421532 8.9949075 -3.0421879 -405.25451 0 219700 -405.25453 -405.25453 -0.64428603 -1.0635968 -0.60118108 -0.2680802 -405.25453 0 219800 -405.25453 -405.25453 -2.8452122 -2.1085396 -3.6647202 -2.7623767 -405.25453 0 219900 -405.25453 -405.25453 0.080156845 0.11528437 0.072169624 0.053016538 -405.25453 0 220000 -405.25453 -405.25453 -0.040718511 -0.059556689 -0.084231191 0.021632346 -405.25453 0 220100 -405.25453 -405.25453 -0.017112809 -0.018226461 -0.01452395 -0.018588016 -405.25453 0 220144 -405.25453 -405.25453 -0.00049346525 -0.0039950751 -0.0043519589 0.0068666383 -405.25453 0 Loop time of 13.5734 on 1 procs for 639 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.253454511 -405.254528064 -405.254528064 Force two-norm initial, final = 0.702381 1.13677e-05 Force max component initial, final = 0.439415 5.86114e-06 Final line search alpha, max atom move = 1 5.86114e-06 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.511 | 11.511 | 11.511 | 0.0 | 84.80 Neigh | 0.61728 | 0.61728 | 0.61728 | 0.0 | 4.55 Comm | 0.52286 | 0.52286 | 0.52286 | 0.0 | 3.85 Output | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.00 Modify | 0.0014877 | 0.0014877 | 0.0014877 | 0.0 | 0.01 Other | | 0.9207 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7388 ave 7388 max 7388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43410 ave 43410 max 43410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43410 Ave neighs/atom = 374.224 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 : 220144 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220144 -405.27917 -405.27917 -37.436947 -474.29621 571.25206 -209.26669 -405.27917 0 220200 -405.27946 -405.27946 -10.674457 -18.771695 -15.432226 2.1805515 -405.27946 0 220300 -405.27946 -405.27946 4.9608951 2.1658476 4.1589576 8.5578802 -405.27946 0 220400 -405.27947 -405.27947 -0.65408394 -1.285222 -0.90343873 0.22640896 -405.27947 0 220500 -405.27947 -405.27947 0.13676556 0.22022545 -0.025894111 0.21596536 -405.27947 0 220576 -405.27947 -405.27947 0.023535266 0.02615215 0.026678415 0.017775233 -405.27947 0 Loop time of 9.26924 on 1 procs for 432 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.279173855 -405.279465307 -405.279465307 Force two-norm initial, final = 0.661614 6.90906e-05 Force max component initial, final = 0.487503 2.27595e-05 Final line search alpha, max atom move = 1 2.27595e-05 Iterations, force evaluations = 432 864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9427 | 7.9427 | 7.9427 | 0.0 | 85.69 Neigh | 0.54856 | 0.54856 | 0.54856 | 0.0 | 5.92 Comm | 0.21009 | 0.21009 | 0.21009 | 0.0 | 2.27 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.00 Modify | 0.00097442 | 0.00097442 | 0.00097442 | 0.0 | 0.01 Other | | 0.5667 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7388 ave 7388 max 7388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43408 ave 43408 max 43408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43408 Ave neighs/atom = 374.207 Neighbor list builds = 68 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 220576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 220576 -405.27027 -405.27027 22.360954 -608.47386 591.36736 84.189358 -405.27027 0 220600 -405.27057 -405.27057 0.19483233 -2.8064631 -3.8088585 7.1998186 -405.27057 0 220700 -405.27058 -405.27058 -0.67816969 1.7325129 -0.72120094 -3.0458211 -405.27058 0 220800 -405.27058 -405.27058 -0.45853466 -0.88554021 -2.3080563 1.8179925 -405.27058 0 220900 -405.27058 -405.27058 -0.18343872 0.2222109 -0.13906139 -0.63346569 -405.27058 0 221000 -405.27058 -405.27058 -0.14028503 -0.35190816 0.012040312 -0.080987256 -405.27058 0 221100 -405.27058 -405.27058 0.036642191 0.070267619 0.044668657 -0.005009703 -405.27058 0 221200 -405.27058 -405.27058 -0.0047172022 0.031538395 -0.043879693 -0.0018103084 -405.27058 0 221205 -405.27058 -405.27058 0.010156859 0.0083317073 0.026311035 -0.0041721663 -405.27058 0 Loop time of 12.6673 on 1 procs for 629 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.270272224 -405.270576477 -405.270576477 Force two-norm initial, final = 0.728392 3.11419e-05 Force max component initial, final = 0.519253 2.24452e-05 Final line search alpha, max atom move = 1 2.24452e-05 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.364 | 11.364 | 11.364 | 0.0 | 89.71 Neigh | 0.098481 | 0.098481 | 0.098481 | 0.0 | 0.78 Comm | 0.23294 | 0.23294 | 0.23294 | 0.0 | 1.84 Output | 0.0003407 | 0.0003407 | 0.0003407 | 0.0 | 0.00 Modify | 0.017719 | 0.017719 | 0.017719 | 0.0 | 0.14 Other | | 0.9536 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7397 ave 7397 max 7397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43391 ave 43391 max 43391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43391 Ave neighs/atom = 374.06 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 221205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221205 -405.22547 -405.22547 72.123162 -7.9725973 -134.08585 358.42794 -405.22547 0 221300 -405.22597 -405.22597 -2.8247188 2.4052232 -9.362235 -1.5171445 -405.22597 0 221400 -405.22597 -405.22597 0.16712451 1.29384 -0.10852064 -0.68394583 -405.22597 0 221500 -405.22597 -405.22597 3.4902565 2.2393739 5.7564376 2.4749579 -405.22597 0 221600 -405.22597 -405.22597 0.071383475 0.0050877455 -0.077768448 0.28683113 -405.22597 0 221700 -405.22597 -405.22597 0.070971953 0.089277228 0.11169661 0.01194202 -405.22597 0 221726 -405.22597 -405.22597 0.037823928 -0.0053508388 0.047075175 0.071747447 -405.22597 0 Loop time of 10.7657 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 = -405.22546948 -405.225971005 -405.225971005 Force two-norm initial, final = 0.345629 8.72151e-05 Force max component initial, final = 0.305911 6.12302e-05 Final line search alpha, max atom move = 1 6.12302e-05 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5362 | 9.5362 | 9.5362 | 0.0 | 88.58 Neigh | 0.3121 | 0.3121 | 0.3121 | 0.0 | 2.90 Comm | 0.19721 | 0.19721 | 0.19721 | 0.0 | 1.83 Output | 0.020672 | 0.020672 | 0.020672 | 0.0 | 0.19 Modify | 0.0012105 | 0.0012105 | 0.0012105 | 0.0 | 0.01 Other | | 0.6983 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43395 ave 43395 max 43395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43395 Ave neighs/atom = 374.095 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 : 221726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 221726 -405.18121 -405.18121 79.33347 -670.90826 542.05449 366.85418 -405.18121 0 221800 -405.18188 -405.18188 18.499894 40.666858 11.772762 3.0600644 -405.18188 0 221900 -405.18189 -405.18189 -0.22260156 -1.4099929 0.24272369 0.49946449 -405.18189 0 222000 -405.18189 -405.18189 -0.030429426 0.15694519 0.1992925 -0.44752597 -405.18189 0 222100 -405.18189 -405.18189 -0.09537439 -0.099604679 -0.14182025 -0.044698245 -405.18189 0 222200 -405.18189 -405.18189 -0.039675486 -0.058394014 -0.031662124 -0.02897032 -405.18189 0 222300 -405.18189 -405.18189 -0.013913422 -0.017358724 0.0229549 -0.047336443 -405.18189 0 222400 -405.18189 -405.18189 0.00092282865 0.0053947356 0.0021542664 -0.0047805161 -405.18189 0 222500 -405.18189 -405.18189 -0.00010780404 -9.8233347e-05 -0.00023588563 1.070685e-05 -405.18189 0 222600 -405.18189 -405.18189 -1.0570977e-08 -4.6463555e-08 -1.870123e-10 1.4937636e-08 -405.18189 0 222700 -405.18189 -405.18189 -1.13111e-08 -3.1036672e-09 1.8635022e-08 -4.9464654e-08 -405.18189 0 222800 -405.18189 -405.18189 4.271679e-09 6.3067062e-09 4.8940596e-10 6.018925e-09 -405.18189 0 222836 -405.18189 -405.18189 1.8414066e-09 -1.841532e-09 -4.1826174e-10 7.7840137e-09 -405.18189 0 Loop time of 22.5251 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 = -405.18121 -405.181889924 -405.181889924 Force two-norm initial, final = 0.808245 7.1461e-12 Force max component initial, final = 0.572643 6.64341e-12 Final line search alpha, max atom move = 1 6.64341e-12 Iterations, force evaluations = 1110 2220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.195 | 20.195 | 20.195 | 0.0 | 89.66 Neigh | 0.51512 | 0.51512 | 0.51512 | 0.0 | 2.29 Comm | 0.34759 | 0.34759 | 0.34759 | 0.0 | 1.54 Output | 0.020922 | 0.020922 | 0.020922 | 0.0 | 0.09 Modify | 0.0025153 | 0.0025153 | 0.0025153 | 0.0 | 0.01 Other | | 1.444 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43390 ave 43390 max 43390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43390 Ave neighs/atom = 374.052 Neighbor list builds = 56 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 222836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 222836 -405.12039 -405.12039 102.52987 -712.66519 511.19878 509.05603 -405.12039 0 222900 -405.12146 -405.12146 -14.938251 -14.840457 -39.107534 9.1332381 -405.12146 0 223000 -405.12148 -405.12148 -0.61152942 -4.5273979 2.9606425 -0.26783287 -405.12148 0 223100 -405.12148 -405.12148 -0.38365071 2.3240593 -1.8974206 -1.5775908 -405.12148 0 223200 -405.12148 -405.12148 0.27318623 0.31545551 0.48321963 0.020883562 -405.12148 0 223300 -405.12148 -405.12148 -0.11243964 -0.040481974 -0.12191789 -0.17491906 -405.12148 0 223400 -405.12148 -405.12148 -0.024487816 -0.039703828 -0.038406775 0.0046471542 -405.12148 0 223500 -405.12148 -405.12148 -0.036229254 -0.057715477 -0.049346971 -0.0016253134 -405.12148 0 223600 -405.12148 -405.12148 -1.8898974e-05 0.00020070489 0.00012609731 -0.00038349913 -405.12148 0 223700 -405.12148 -405.12148 -3.6034903e-07 -1.7485824e-07 -5.1475247e-07 -3.9143637e-07 -405.12148 0 223752 -405.12148 -405.12148 -1.7937266e-08 -5.8183189e-08 -4.1445244e-10 4.785843e-09 -405.12148 0 Loop time of 18.6566 on 1 procs for 916 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.120393033 -405.121476907 -405.121476907 Force two-norm initial, final = 0.879433 5.21021e-11 Force max component initial, final = 0.608327 4.96879e-11 Final line search alpha, max atom move = 1 4.96879e-11 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.772 | 16.772 | 16.772 | 0.0 | 89.90 Neigh | 0.39723 | 0.39723 | 0.39723 | 0.0 | 2.13 Comm | 0.46278 | 0.46278 | 0.46278 | 0.0 | 2.48 Output | 0.00044131 | 0.00044131 | 0.00044131 | 0.0 | 0.00 Modify | 0.0021231 | 0.0021231 | 0.0021231 | 0.0 | 0.01 Other | | 1.022 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43390 ave 43390 max 43390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43390 Ave neighs/atom = 374.052 Neighbor list builds = 48 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 223752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 223752 -405.05271 -405.05271 120.69469 -676.53081 463.65152 574.96336 -405.05271 0 223800 -405.05392 -405.05392 -2.1200938 -6.757155 13.617151 -13.220277 -405.05392 0 223900 -405.05399 -405.05399 0.55434895 1.7409766 -4.3175685 4.2396388 -405.05399 0 224000 -405.05399 -405.05399 -0.097015056 -0.35081284 1.0868742 -1.0271065 -405.05399 0 224100 -405.05399 -405.05399 0.12792374 -0.091146114 0.4437322 0.03118513 -405.05399 0 224200 -405.05399 -405.05399 0.20162209 0.14952886 0.29741521 0.1579222 -405.05399 0 224300 -405.05399 -405.05399 -0.061986824 0.14563081 -0.057958803 -0.27363248 -405.05399 0 224366 -405.05399 -405.05399 -0.019444352 -0.026434021 0.021430178 -0.053329213 -405.05399 0 Loop time of 12.8856 on 1 procs for 614 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.052714943 -405.053989949 -405.053989949 Force two-norm initial, final = 0.87236 7.2271e-05 Force max component initial, final = 0.577535 4.55207e-05 Final line search alpha, max atom move = 1 4.55207e-05 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.173 | 11.173 | 11.173 | 0.0 | 86.71 Neigh | 0.5132 | 0.5132 | 0.5132 | 0.0 | 3.98 Comm | 0.31013 | 0.31013 | 0.31013 | 0.0 | 2.41 Output | 0.00032592 | 0.00032592 | 0.00032592 | 0.0 | 0.00 Modify | 0.021867 | 0.021867 | 0.021867 | 0.0 | 0.17 Other | | 0.8672 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43382 ave 43382 max 43382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43382 Ave neighs/atom = 373.983 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 224366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 224366 -404.9866 -404.9866 122.38716 -613.8662 384.61337 596.4143 -404.9866 0 224400 -404.98768 -404.98768 27.268042 15.911523 13.524132 52.368471 -404.98768 0 224500 -404.98779 -404.98779 -0.048875922 2.4813897 3.0424764 -5.6704939 -404.98779 0 224600 -404.98779 -404.98779 2.6648524 3.1775235 3.9583795 0.85865424 -404.98779 0 224700 -404.98779 -404.98779 -0.4227264 0.021897708 -0.10321798 -1.1868589 -404.98779 0 224800 -404.98779 -404.98779 -0.13571902 -0.25514766 -0.12490362 -0.027105781 -404.98779 0 224900 -404.98779 -404.98779 -0.092706444 -0.16299893 -0.10116939 -0.013951012 -404.98779 0 225000 -404.98779 -404.98779 -0.056743127 -0.097789369 -0.094149782 0.02170977 -404.98779 0 225049 -404.98779 -404.98779 0.044009516 0.032495301 0.011508959 0.088024287 -404.98779 0 Loop time of 14.9861 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 = -404.986602941 -404.987789886 -404.987789886 Force two-norm initial, final = 0.8188 9.85846e-05 Force max component initial, final = 0.524096 7.5144e-05 Final line search alpha, max atom move = 1 7.5144e-05 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.413 | 12.413 | 12.413 | 0.0 | 82.83 Neigh | 1.2993 | 1.2993 | 1.2993 | 0.0 | 8.67 Comm | 0.36531 | 0.36531 | 0.36531 | 0.0 | 2.44 Output | 0.00031948 | 0.00031948 | 0.00031948 | 0.0 | 0.00 Modify | 0.038183 | 0.038183 | 0.038183 | 0.0 | 0.25 Other | | 0.8701 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 152 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 225049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225049 -404.92889 -404.92889 103.9639 -512.14376 301.319 522.71646 -404.92889 0 225100 -404.92975 -404.92975 -1.2816185 16.313314 -3.6107821 -16.547387 -404.92975 0 225200 -404.92978 -404.92978 5.6075623 4.5052533 4.4073196 7.9101142 -404.92978 0 225300 -404.92978 -404.92978 0.88902638 0.17146598 1.9186212 0.57699194 -404.92978 0 225400 -404.92978 -404.92978 0.10692361 0.072794194 0.12133397 0.12664267 -404.92978 0 225500 -404.92978 -404.92978 -0.15886682 0.25396671 -0.12385726 -0.60670991 -404.92978 0 225600 -404.92978 -404.92978 0.033202539 0.015538116 -0.10533751 0.18940701 -404.92978 0 225700 -404.92978 -404.92978 -0.01789018 0.019051506 -0.018115193 -0.054606854 -404.92978 0 225772 -404.92978 -404.92978 1.3894549e-05 -0.0017182064 -0.00067092223 0.0024308123 -404.92978 0 Loop time of 14.7445 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 = -404.928894357 -404.929777167 -404.929777167 Force two-norm initial, final = 0.691738 5.82832e-06 Force max component initial, final = 0.446321 2.07535e-06 Final line search alpha, max atom move = 1 2.07535e-06 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.08 | 13.08 | 13.08 | 0.0 | 88.71 Neigh | 0.35537 | 0.35537 | 0.35537 | 0.0 | 2.41 Comm | 0.27892 | 0.27892 | 0.27892 | 0.0 | 1.89 Output | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.00 Modify | 0.022108 | 0.022108 | 0.022108 | 0.0 | 0.15 Other | | 1.007 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43398 ave 43398 max 43398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43398 Ave neighs/atom = 374.121 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 : 225772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 225772 -404.88436 -404.88436 100.5816 -360.59402 238.11927 424.21954 -404.88436 0 225800 -404.88486 -404.88486 64.574909 42.723129 62.519864 88.481733 -404.88486 0 225900 -404.8849 -404.8849 3.8574478 4.57968 5.6763281 1.3163355 -404.8849 0 226000 -404.88491 -404.88491 -0.28918813 0.7669338 -0.79997626 -0.83452192 -404.88491 0 226100 -404.88491 -404.88491 -1.7265657 -2.061444 -2.3087855 -0.80946747 -404.88491 0 226200 -404.88491 -404.88491 0.01277175 -0.33617347 0.0050445034 0.36944422 -404.88491 0 226300 -404.88491 -404.88491 -0.012103982 -0.081598041 -0.044609941 0.089896037 -404.88491 0 226397 -404.88491 -404.88491 -0.0049469388 -0.012410026 0.013989847 -0.016420637 -404.88491 0 Loop time of 12.814 on 1 procs for 625 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.884362287 -404.884905676 -404.884905676 Force two-norm initial, final = 0.529754 2.1473e-05 Force max component initial, final = 0.362249 1.40211e-05 Final line search alpha, max atom move = 1 1.40211e-05 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.343 | 11.343 | 11.343 | 0.0 | 88.52 Neigh | 0.44059 | 0.44059 | 0.44059 | 0.0 | 3.44 Comm | 0.27131 | 0.27131 | 0.27131 | 0.0 | 2.12 Output | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.00 Modify | 0.0014231 | 0.0014231 | 0.0014231 | 0.0 | 0.01 Other | | 0.7578 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 226397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 226397 -404.85645 -404.85645 62.525665 -214.61376 135.10612 267.08463 -404.85645 0 226400 -404.8565 -404.8565 -37.073753 23.075674 -241.27581 106.97888 -404.8565 0 226500 -404.85666 -404.85666 -5.0710202 -0.83289236 -10.856783 -3.5233855 -404.85666 0 226600 -404.85666 -404.85666 -0.47647818 -1.4184593 -0.71255581 0.70158054 -404.85666 0 226700 -404.85666 -404.85666 -0.37621751 -0.010405707 -0.0040662874 -1.1141805 -404.85666 0 226800 -404.85666 -404.85666 0.15878316 0.14730565 0.21270722 0.1163366 -404.85666 0 226900 -404.85666 -404.85666 0.010285997 0.044911771 -0.010301643 -0.0037521386 -404.85666 0 227000 -404.85666 -404.85666 0.0037131938 0.0044238324 0.0040630644 0.0026526848 -404.85666 0 227075 -404.85666 -404.85666 -3.7535157e-05 1.3766366e-05 -0.001547025 0.0014206531 -404.85666 0 Loop time of 13.792 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 = -404.856449871 -404.856662347 -404.856662347 Force two-norm initial, final = 0.322722 2.98653e-06 Force max component initial, final = 0.228087 1.32113e-06 Final line search alpha, max atom move = 1 1.32113e-06 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.261 | 12.261 | 12.261 | 0.0 | 88.90 Neigh | 0.27757 | 0.27757 | 0.27757 | 0.0 | 2.01 Comm | 0.42953 | 0.42953 | 0.42953 | 0.0 | 3.11 Output | 0.00033092 | 0.00033092 | 0.00033092 | 0.0 | 0.00 Modify | 0.0015237 | 0.0015237 | 0.0015237 | 0.0 | 0.01 Other | | 0.8217 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 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 : 227075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 227075 -404.84701 -404.84701 20.668067 -58.886465 38.903711 81.986954 -404.84701 0 227100 -404.84703 -404.84703 -8.4962631 -10.170237 -16.457712 1.1391603 -404.84703 0 227200 -404.84704 -404.84704 0.29649732 -1.8714823 2.2664675 0.49450675 -404.84704 0 227300 -404.84704 -404.84704 1.977144 3.3800243 0.59890062 1.9525072 -404.84704 0 227400 -404.84704 -404.84704 -0.25409802 -0.29915313 -0.084789267 -0.37835168 -404.84704 0 227500 -404.84704 -404.84704 0.047775442 0.12650153 -0.088177324 0.10500212 -404.84704 0 227600 -404.84704 -404.84704 0.034114461 0.053509993 0.047371087 0.0014623051 -404.84704 0 227700 -404.84704 -404.84704 0.051846945 0.085954687 0.074565152 -0.0049790029 -404.84704 0 227800 -404.84704 -404.84704 -0.0017202141 -0.0014652363 0.0060729015 -0.0097683075 -404.84704 0 227900 -404.84704 -404.84704 2.199618e-06 -7.3363095e-05 8.0751846e-05 -7.8989692e-07 -404.84704 0 228000 -404.84704 -404.84704 2.1545863e-08 2.1758505e-08 1.9782796e-08 2.3096288e-08 -404.84704 0 228096 -404.84704 -404.84704 3.1030283e-09 -6.595263e-10 3.65692e-09 6.3116913e-09 -404.84704 0 Loop time of 20.3643 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 = -404.84701003 -404.847037093 -404.847037093 Force two-norm initial, final = 0.0961351 7.45183e-12 Force max component initial, final = 0.0700192 5.39031e-12 Final line search alpha, max atom move = 1 5.39031e-12 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.526 | 18.526 | 18.526 | 0.0 | 90.97 Neigh | 0.13235 | 0.13235 | 0.13235 | 0.0 | 0.65 Comm | 0.40131 | 0.40131 | 0.40131 | 0.0 | 1.97 Output | 0.00047445 | 0.00047445 | 0.00047445 | 0.0 | 0.00 Modify | 0.043101 | 0.043101 | 0.043101 | 0.0 | 0.21 Other | | 1.261 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43450 ave 43450 max 43450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43450 Ave neighs/atom = 374.569 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 : 228096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228096 -404.85671 -404.85671 -19.487173 73.402342 -52.212407 -79.651454 -404.85671 0 228100 -404.85673 -404.85673 50.611495 58.821333 27.219943 65.793209 -404.85673 0 228200 -404.85675 -404.85675 -0.29200909 1.5900718 -5.0904149 2.6243159 -404.85675 0 228300 -404.85675 -404.85675 -0.86643192 -0.24685376 1.5027884 -3.8552305 -404.85675 0 228400 -404.85675 -404.85675 0.92906492 0.93562718 1.0815309 0.77003671 -404.85675 0 228500 -404.85675 -404.85675 -0.011549988 0.059129841 0.085899871 -0.17967968 -404.85675 0 228600 -404.85675 -404.85675 0.066447184 0.104616 0.087053044 0.0076725065 -404.85675 0 228700 -404.85675 -404.85675 0.055112195 0.086571836 0.082190809 -0.0034260605 -404.85675 0 228800 -404.85675 -404.85675 0.0014254598 0.0019680398 0.001876825 0.00043151453 -404.85675 0 228900 -404.85675 -404.85675 -0.002099241 -0.0025068597 -0.0016245201 -0.0021663432 -404.85675 0 228930 -404.85675 -404.85675 2.3867956e-06 0.0010400734 0.0010625481 -0.0020954611 -404.85675 0 Loop time of 16.7557 on 1 procs for 834 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.856713695 -404.856749086 -404.856749086 Force two-norm initial, final = 0.107005 2.44319e-06 Force max component initial, final = 0.0680257 1.78963e-06 Final line search alpha, max atom move = 1 1.78963e-06 Iterations, force evaluations = 834 1668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.974 | 14.974 | 14.974 | 0.0 | 89.37 Neigh | 0.15583 | 0.15583 | 0.15583 | 0.0 | 0.93 Comm | 0.38739 | 0.38739 | 0.38739 | 0.0 | 2.31 Output | 0.00043178 | 0.00043178 | 0.00043178 | 0.0 | 0.00 Modify | 0.022342 | 0.022342 | 0.022342 | 0.0 | 0.13 Other | | 1.216 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43446 ave 43446 max 43446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43446 Ave neighs/atom = 374.534 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 : 228930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 228930 -404.88492 -404.88492 -67.436018 214.02143 -150.3658 -265.96369 -404.88492 0 229000 -404.88515 -404.88515 -6.1017406 -20.875445 -3.7924874 6.362711 -404.88515 0 229100 -404.88515 -404.88515 0.013208639 -2.0055084 1.7643298 0.28080457 -404.88515 0 229200 -404.88515 -404.88515 0.86109882 0.21181247 1.4189774 0.9525066 -404.88515 0 229300 -404.88515 -404.88515 -0.098521625 -0.080495992 -0.073113553 -0.14195533 -404.88515 0 229303 -404.88515 -404.88515 -0.054812517 -0.099198579 -0.11356442 0.048325452 -404.88515 0 Loop time of 7.77371 on 1 procs for 373 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.884923214 -404.885151241 -404.885151241 Force two-norm initial, final = 0.327247 0.000142365 Force max component initial, final = 0.227141 9.69885e-05 Final line search alpha, max atom move = 1 9.69885e-05 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7636 | 6.7636 | 6.7636 | 0.0 | 87.01 Neigh | 0.36993 | 0.36993 | 0.36993 | 0.0 | 4.76 Comm | 0.075296 | 0.075296 | 0.075296 | 0.0 | 0.97 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.00 Modify | 0.00084972 | 0.00084972 | 0.00084972 | 0.0 | 0.01 Other | | 0.5639 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43464 ave 43464 max 43464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43464 Ave neighs/atom = 374.69 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 : 229303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 229303 -404.92966 -404.92966 -92.812193 366.38877 -237.78058 -407.04477 -404.92966 0 229400 -404.93019 -404.93019 8.9814932 6.7844335 9.2805559 10.87949 -404.93019 0 229500 -404.9302 -404.9302 3.3141704 5.8687055 7.326303 -3.2524972 -404.9302 0 229600 -404.9302 -404.9302 -0.036724354 -0.042616566 0.44095615 -0.50851265 -404.9302 0 229700 -404.9302 -404.9302 -0.005072644 -0.035445444 -0.019939073 0.040166586 -404.9302 0 229800 -404.9302 -404.9302 -0.015105506 0.001197188 -0.088278145 0.04176444 -404.9302 0 229900 -404.9302 -404.9302 0.0082847092 0.018084373 -0.0012172719 0.007987027 -404.9302 0 230000 -404.9302 -404.9302 -0.008297631 -0.0071444524 -0.024061259 0.0063128183 -404.9302 0 230017 -404.9302 -404.9302 -7.9200541e-05 0.001174672 0.0019739387 -0.0033862123 -404.9302 0 Loop time of 14.8035 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 = -404.929656203 -404.930199149 -404.930199149 Force two-norm initial, final = 0.522648 4.11493e-06 Force max component initial, final = 0.347609 2.89194e-06 Final line search alpha, max atom move = 1 2.89194e-06 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.039 | 13.039 | 13.039 | 0.0 | 88.08 Neigh | 0.45523 | 0.45523 | 0.45523 | 0.0 | 3.08 Comm | 0.49274 | 0.49274 | 0.49274 | 0.0 | 3.33 Output | 0.00034451 | 0.00034451 | 0.00034451 | 0.0 | 0.00 Modify | 0.042318 | 0.042318 | 0.042318 | 0.0 | 0.29 Other | | 0.774 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43456 ave 43456 max 43456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43456 Ave neighs/atom = 374.621 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 230017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230017 -404.98735 -404.98735 -113.76587 490.36084 -302.61833 -529.04013 -404.98735 0 230100 -404.98825 -404.98825 -5.3255417 -13.45915 3.2312884 -5.7487629 -404.98825 0 230200 -404.98826 -404.98826 0.52692263 -0.68973889 0.48918283 1.7813239 -404.98826 0 230300 -404.98826 -404.98826 -0.16332475 -0.17615089 -0.28101971 -0.032803649 -404.98826 0 230400 -404.98826 -404.98826 -0.013225108 -0.019829401 0.022603965 -0.042449888 -404.98826 0 230500 -404.98826 -404.98826 0.13396595 0.087623509 0.07715898 0.23711537 -404.98826 0 230600 -404.98826 -404.98826 -0.047700196 -0.049334769 -0.033100615 -0.060665205 -404.98826 0 230700 -404.98826 -404.98826 -0.0067342232 -0.010887015 -0.012995563 0.0036799082 -404.98826 0 230747 -404.98826 -404.98826 0.010925058 0.011574738 0.010854554 0.010345881 -404.98826 0 Loop time of 15.1005 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 = -404.987352093 -404.98825652 -404.98825652 Force two-norm initial, final = 0.683794 1.62546e-05 Force max component initial, final = 0.451758 9.88067e-06 Final line search alpha, max atom move = 1 9.88067e-06 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.582 | 13.582 | 13.582 | 0.0 | 89.94 Neigh | 0.38224 | 0.38224 | 0.38224 | 0.0 | 2.53 Comm | 0.22411 | 0.22411 | 0.22411 | 0.0 | 1.48 Output | 0.00032687 | 0.00032687 | 0.00032687 | 0.0 | 0.00 Modify | 0.0016305 | 0.0016305 | 0.0016305 | 0.0 | 0.01 Other | | 0.9103 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43504 ave 43504 max 43504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43504 Ave neighs/atom = 375.034 Neighbor list builds = 60 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 230747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 230747 -405.0529 -405.0529 -130.75937 584.72591 -381.86889 -595.13513 -405.0529 0 230800 -405.05405 -405.05405 5.8525041 13.919914 3.88661 -0.24901192 -405.05405 0 230900 -405.05408 -405.05408 3.7133866 1.863232 5.0530643 4.2238637 -405.05408 0 231000 -405.05408 -405.05408 0.16531215 0.64823784 2.0927783 -2.2450797 -405.05408 0 231100 -405.05408 -405.05408 -0.18236122 -0.10288 -0.4303523 -0.01385137 -405.05408 0 231200 -405.05408 -405.05408 -0.41728519 -0.054142909 -0.5250568 -0.67265587 -405.05408 0 231300 -405.05408 -405.05408 -0.03622722 0.0079927315 -0.061896255 -0.054778135 -405.05408 0 231400 -405.05408 -405.05408 0.0081415519 0.02144419 0.010775863 -0.0077953981 -405.05408 0 231500 -405.05408 -405.05408 1.2334563e-06 3.097583e-05 3.1326012e-05 -5.8601473e-05 -405.05408 0 231597 -405.05408 -405.05408 8.386441e-09 -4.8933453e-08 6.5323371e-08 8.7694052e-09 -405.05408 0 Loop time of 17.3677 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 = -405.052904768 -405.054080672 -405.054080672 Force two-norm initial, final = 0.800626 7.69548e-11 Force max component initial, final = 0.508151 5.57807e-11 Final line search alpha, max atom move = 1 5.57807e-11 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.436 | 15.436 | 15.436 | 0.0 | 88.88 Neigh | 0.28703 | 0.28703 | 0.28703 | 0.0 | 1.65 Comm | 0.37447 | 0.37447 | 0.37447 | 0.0 | 2.16 Output | 0.00039458 | 0.00039458 | 0.00039458 | 0.0 | 0.00 Modify | 0.0019126 | 0.0019126 | 0.0019126 | 0.0 | 0.01 Other | | 1.268 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43516 ave 43516 max 43516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43516 Ave neighs/atom = 375.138 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 : 231597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 231597 -405.11966 -405.11966 -126.12324 661.3169 -448.15453 -591.53208 -405.11966 0 231600 -405.11994 -405.11994 55.195026 74.484293 364.50106 -273.40027 -405.11994 0 231700 -405.1209 -405.1209 1.6621535 -0.029765674 1.8995983 3.1166278 -405.1209 0 231800 -405.1209 -405.1209 0.56380473 2.8128737 -2.336234 1.2147746 -405.1209 0 231900 -405.1209 -405.1209 0.39442273 -0.90981023 1.4541447 0.63893371 -405.1209 0 232000 -405.1209 -405.1209 -0.66831878 -0.79038032 -0.6330905 -0.58148552 -405.1209 0 232100 -405.1209 -405.1209 -0.0015482517 -0.0029364707 -0.0060796895 0.0043714052 -405.1209 0 232200 -405.1209 -405.1209 -0.00032374019 -0.0004313258 -0.00023016508 -0.00030972969 -405.1209 0 232300 -405.1209 -405.1209 6.5875626e-08 1.0477962e-07 1.7734472e-07 -8.4497463e-08 -405.1209 0 232314 -405.1209 -405.1209 -4.3727386e-08 3.9767989e-08 8.4356213e-08 -2.5530636e-07 -405.1209 0 Loop time of 14.7808 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 = energy tolerance Energy initial, next-to-last, final = -405.119655659 -405.120899165 -405.120899165 Force two-norm initial, final = 0.864873 2.47157e-10 Force max component initial, final = 0.564601 2.17993e-10 Final line search alpha, max atom move = 1 2.17993e-10 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.982 | 12.982 | 12.982 | 0.0 | 87.83 Neigh | 0.48582 | 0.48582 | 0.48582 | 0.0 | 3.29 Comm | 0.27913 | 0.27913 | 0.27913 | 0.0 | 1.89 Output | 0.00040126 | 0.00040126 | 0.00040126 | 0.0 | 0.00 Modify | 0.001647 | 0.001647 | 0.001647 | 0.0 | 0.01 Other | | 1.031 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43540 ave 43540 max 43540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43540 Ave neighs/atom = 375.345 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 : 232314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 232314 -405.1793 -405.1793 -87.685937 712.46356 -493.88949 -481.63187 -405.1793 0 232400 -405.1803 -405.1803 -15.620598 -17.951471 -6.3115467 -22.598776 -405.1803 0 232500 -405.18031 -405.18031 2.6149193 -1.2044371 0.33802366 8.7111712 -405.18031 0 232600 -405.18031 -405.18031 0.030642994 0.57305469 -1.4347478 0.95362207 -405.18031 0 232700 -405.18031 -405.18031 0.86297783 0.56877948 1.1908763 0.82927768 -405.18031 0 232800 -405.18031 -405.18031 -0.066940045 -0.17894478 -0.020239121 -0.0016362291 -405.18031 0 232900 -405.18031 -405.18031 -0.030370864 -0.051258074 -0.047880978 0.0080264593 -405.18031 0 233000 -405.18031 -405.18031 9.5755329e-05 0.00050219871 8.7940893e-06 -0.00022372681 -405.18031 0 233100 -405.18031 -405.18031 -1.6171968e-08 -1.4350474e-08 -1.6865863e-08 -1.7299566e-08 -405.18031 0 233115 -405.18031 -405.18031 -9.0058196e-08 -9.4227888e-08 -5.4526613e-08 -1.2142009e-07 -405.18031 0 Loop time of 16.4799 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 = -405.179297926 -405.180312779 -405.180312779 Force two-norm initial, final = 0.859189 1.42262e-10 Force max component initial, final = 0.608204 1.03663e-10 Final line search alpha, max atom move = 1 1.03663e-10 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.556 | 14.556 | 14.556 | 0.0 | 88.33 Neigh | 0.3759 | 0.3759 | 0.3759 | 0.0 | 2.28 Comm | 0.33854 | 0.33854 | 0.33854 | 0.0 | 2.05 Output | 0.00037551 | 0.00037551 | 0.00037551 | 0.0 | 0.00 Modify | 0.0018039 | 0.0018039 | 0.0018039 | 0.0 | 0.01 Other | | 1.207 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7236 ave 7236 max 7236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43524 ave 43524 max 43524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43524 Ave neighs/atom = 375.207 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 : 233115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233115 -405.22211 -405.22211 -83.461522 658.51309 -538.74654 -370.15111 -405.22211 0 233200 -405.22273 -405.22273 5.9783955 9.9851681 5.5988622 2.3511564 -405.22273 0 233300 -405.22275 -405.22275 0.90518505 1.402774 1.3965716 -0.083790445 -405.22275 0 233400 -405.22275 -405.22275 0.45565208 1.7587625 0.45214474 -0.84395101 -405.22275 0 233500 -405.22275 -405.22275 0.15744863 3.5195905e-05 -0.017847552 0.49015825 -405.22275 0 233600 -405.22275 -405.22275 -0.037016678 -0.047644002 -0.016509144 -0.046896888 -405.22275 0 233700 -405.22275 -405.22275 -0.17870214 -0.34872845 -0.094750394 -0.09262758 -405.22275 0 233800 -405.22275 -405.22275 -0.0013120038 0.0045230326 -0.004331194 -0.00412785 -405.22275 0 233900 -405.22275 -405.22275 -1.147253e-07 -1.0760231e-06 -7.9385084e-07 1.525698e-06 -405.22275 0 233989 -405.22275 -405.22275 7.533134e-09 1.3423224e-08 8.5503297e-09 6.258486e-10 -405.22275 0 Loop time of 17.9894 on 1 procs for 874 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.222106812 -405.222748708 -405.222748708 Force two-norm initial, final = 0.799345 1.58335e-11 Force max component initial, final = 0.562105 1.1453e-11 Final line search alpha, max atom move = 1 1.1453e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.951 | 15.951 | 15.951 | 0.0 | 88.67 Neigh | 0.50676 | 0.50676 | 0.50676 | 0.0 | 2.82 Comm | 0.44724 | 0.44724 | 0.44724 | 0.0 | 2.49 Output | 0.00038075 | 0.00038075 | 0.00038075 | 0.0 | 0.00 Modify | 0.0019982 | 0.0019982 | 0.0019982 | 0.0 | 0.01 Other | | 1.082 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43572 ave 43572 max 43572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43572 Ave neighs/atom = 375.621 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 : 233989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 233989 -405.23886 -405.23886 -29.080759 583.24866 -541.55562 -128.93532 -405.23886 0 234000 -405.23911 -405.23911 -17.052452 -35.663372 -10.561163 -4.93282 -405.23911 0 234100 -405.23913 -405.23913 2.6852935 10.893256 1.66987 -4.5072457 -405.23913 0 234200 -405.23913 -405.23913 -1.484858 -7.0137729 2.066036 0.49316299 -405.23913 0 234300 -405.23913 -405.23913 -1.4397569 -1.4706855 -1.4397309 -1.4088542 -405.23913 0 234400 -405.23913 -405.23913 -0.11441311 -0.24962204 0.030043773 -0.12366107 -405.23913 0 234500 -405.23913 -405.23913 0.065866751 0.16981959 0.18178079 -0.15400012 -405.23913 0 234600 -405.23913 -405.23913 -0.022336549 -0.0098222701 -0.011314285 -0.045873092 -405.23913 0 234660 -405.23913 -405.23913 0.0014861046 0.0035185896 0.0039811421 -0.0030414179 -405.23913 0 Loop time of 13.735 on 1 procs for 671 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.238864168 -405.239134741 -405.239134741 Force two-norm initial, final = 0.689816 7.43096e-06 Force max component initial, final = 0.497824 3.39911e-06 Final line search alpha, max atom move = 1 3.39911e-06 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.344 | 12.344 | 12.344 | 0.0 | 89.87 Neigh | 0.2066 | 0.2066 | 0.2066 | 0.0 | 1.50 Comm | 0.32515 | 0.32515 | 0.32515 | 0.0 | 2.37 Output | 0.00031996 | 0.00031996 | 0.00031996 | 0.0 | 0.00 Modify | 0.0015213 | 0.0015213 | 0.0015213 | 0.0 | 0.01 Other | | 0.8572 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43568 ave 43568 max 43568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43568 Ave neighs/atom = 375.586 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 : 234660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 234660 -405.22189 -405.22189 32.726192 467.58843 -527.15398 157.74412 -405.22189 0 234700 -405.22209 -405.22209 -2.3906653 -2.8411228 8.1646338 -12.495507 -405.22209 0 234800 -405.22209 -405.22209 1.8203273 0.078482666 0.37465076 5.0078484 -405.22209 0 234900 -405.22209 -405.22209 -0.39125922 -0.31967288 0.63117437 -1.4852792 -405.22209 0 235000 -405.22209 -405.22209 -0.0085018417 -0.13607332 -0.066269826 0.17683762 -405.22209 0 235100 -405.22209 -405.22209 0.066149533 0.09682112 0.011676127 0.089951353 -405.22209 0 235200 -405.22209 -405.22209 0.0033696904 -0.0091483707 0.0061307234 0.013126718 -405.22209 0 235300 -405.22209 -405.22209 0.00018065956 -0.001439261 0.001664145 0.00031709468 -405.22209 0 235400 -405.22209 -405.22209 -4.2981291e-07 3.0046643e-07 6.5867473e-07 -2.2485799e-06 -405.22209 0 235500 -405.22209 -405.22209 -7.0965966e-09 -2.4746715e-08 1.3957659e-09 2.0611594e-09 -405.22209 0 235600 -405.22209 -405.22209 -1.6689096e-09 2.3180563e-09 -5.5035975e-09 -1.8211875e-09 -405.22209 0 235612 -405.22209 -405.22209 -3.7117724e-09 3.1698878e-09 -9.536955e-09 -4.7682499e-09 -405.22209 0 Loop time of 20.2212 on 1 procs for 952 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 = -405.22188674 -405.222091408 -405.222091408 Force two-norm initial, final = 0.618228 1.15638e-11 Force max component initial, final = 0.449878 8.14146e-12 Final line search alpha, max atom move = 1 8.14146e-12 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.572 | 18.572 | 18.572 | 0.0 | 91.84 Neigh | 0.14082 | 0.14082 | 0.14082 | 0.0 | 0.70 Comm | 0.3886 | 0.3886 | 0.3886 | 0.0 | 1.92 Output | 0.00047588 | 0.00047588 | 0.00047588 | 0.0 | 0.00 Modify | 0.0022812 | 0.0022812 | 0.0022812 | 0.0 | 0.01 Other | | 1.117 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43559 ave 43559 max 43559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43559 Ave neighs/atom = 375.509 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 : 235612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 235612 -405.16653 -405.16653 106.53564 325.56457 -492.83391 486.87627 -405.16653 0 235700 -405.16738 -405.16738 -21.621871 -34.708108 -11.572772 -18.584733 -405.16738 0 235800 -405.16739 -405.16739 1.775575 3.237908 -0.023502829 2.11232 -405.16739 0 235900 -405.16739 -405.16739 -0.028202958 -0.05968802 -0.30389855 0.27897769 -405.16739 0 236000 -405.16739 -405.16739 0.049250036 0.23994066 -0.17094092 0.078750361 -405.16739 0 236100 -405.16739 -405.16739 0.0072791391 0.094478142 -0.0039554778 -0.068685247 -405.16739 0 236200 -405.16739 -405.16739 0.073801347 0.096483732 -0.023478333 0.14839864 -405.16739 0 236294 -405.16739 -405.16739 -0.041637708 -0.054738114 -0.030950934 -0.039224078 -405.16739 0 Loop time of 15.197 on 1 procs for 682 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 = -405.166528504 -405.167390833 -405.167390833 Force two-norm initial, final = 0.668732 6.67907e-05 Force max component initial, final = 0.4206 4.67121e-05 Final line search alpha, max atom move = 1 4.67121e-05 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.028 | 13.028 | 13.028 | 0.0 | 85.73 Neigh | 0.57103 | 0.57103 | 0.57103 | 0.0 | 3.76 Comm | 0.44221 | 0.44221 | 0.44221 | 0.0 | 2.91 Output | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 0.00 Modify | 0.0016408 | 0.0016408 | 0.0016408 | 0.0 | 0.01 Other | | 1.154 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43518 ave 43518 max 43518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43518 Ave neighs/atom = 375.155 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 : 236294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236294 -405.07306 -405.07306 187.33666 151.18972 -437.6348 848.45505 -405.07306 0 236300 -405.07454 -405.07454 -57.749743 -17.834883 -84.980987 -70.43336 -405.07454 0 236400 -405.07525 -405.07525 -15.591961 -20.644194 16.3994 -42.531091 -405.07525 0 236500 -405.07531 -405.07531 4.1619272 19.638872 8.0405094 -15.193599 -405.07531 0 236600 -405.07531 -405.07531 -0.61173829 1.3170649 -0.067829227 -3.0844506 -405.07531 0 236700 -405.07531 -405.07531 -2.097936 -2.9721021 -3.7897704 0.46806446 -405.07531 0 236800 -405.07531 -405.07531 -0.38590325 0.17174837 -0.2101376 -1.1193205 -405.07531 0 236900 -405.07531 -405.07531 -0.0022864883 0.016029142 -0.011380565 -0.011508042 -405.07531 0 236963 -405.07531 -405.07531 -0.012653085 -0.011440671 -0.0077844123 -0.01873417 -405.07531 0 Loop time of 16.0464 on 1 procs for 669 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 = -405.073062537 -405.075312708 -405.075312708 Force two-norm initial, final = 0.859635 2.45803e-05 Force max component initial, final = 0.724162 1.59873e-05 Final line search alpha, max atom move = 1 1.59873e-05 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.07 | 13.07 | 13.07 | 0.0 | 81.45 Neigh | 1.5613 | 1.5613 | 1.5613 | 0.0 | 9.73 Comm | 0.47289 | 0.47289 | 0.47289 | 0.0 | 2.95 Output | 0.00035524 | 0.00035524 | 0.00035524 | 0.0 | 0.00 Modify | 0.022067 | 0.022067 | 0.022067 | 0.0 | 0.14 Other | | 0.9197 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43506 ave 43506 max 43506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43506 Ave neighs/atom = 375.052 Neighbor list builds = 174 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 : 236963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 236963 -404.94617 -404.94617 243.49823 -51.049882 -374.37014 1155.9147 -404.94617 0 237000 -404.94999 -404.94999 -55.990057 7.2649331 -28.552685 -146.68242 -404.94999 0 237100 -404.95023 -404.95023 -1.5171802 4.9467668 -3.6845794 -5.8137281 -404.95023 0 237200 -404.95027 -404.95027 2.7346497 2.8532315 -7.0549161 12.405634 -404.95027 0 237300 -404.95027 -404.95027 -0.3451437 -2.5577153 0.036354228 1.48593 -404.95027 0 237400 -404.95028 -404.95028 0.039690172 -0.95995516 0.631256 0.44776968 -404.95028 0 237500 -404.95028 -404.95028 0.14738775 -0.34040934 0.53569067 0.24688192 -404.95028 0 237600 -404.95028 -404.95028 0.0036507586 -0.013862615 0.039679202 -0.014864312 -404.95028 0 237700 -404.95028 -404.95028 0.0062539699 -0.00070212942 0.0064751041 0.012988935 -404.95028 0 237800 -404.95028 -404.95028 0.002118835 0.0010681911 0.0039980437 0.00129027 -404.95028 0 237900 -404.95028 -404.95028 -1.9181751e-07 1.3359376e-06 -4.6225128e-07 -1.4491389e-06 -404.95028 0 238000 -404.95028 -404.95028 -9.5181363e-07 1.3380286e-07 -9.2547081e-07 -2.0637729e-06 -404.95028 0 238100 -404.95028 -404.95028 -3.7679093e-09 -7.9974503e-09 7.4264129e-10 -4.0489188e-09 -404.95028 0 238109 -404.95028 -404.95028 1.2324695e-08 6.5678992e-09 2.0933301e-08 9.4728844e-09 -404.95028 0 Loop time of 25.9501 on 1 procs for 1146 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 = -404.946173816 -404.950275233 -404.950275233 Force two-norm initial, final = 1.08957 2.04894e-11 Force max component initial, final = 0.986723 1.78751e-11 Final line search alpha, max atom move = 1 1.78751e-11 Iterations, force evaluations = 1146 2292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.778 | 22.778 | 22.778 | 0.0 | 87.78 Neigh | 1.2023 | 1.2023 | 1.2023 | 0.0 | 4.63 Comm | 0.56066 | 0.56066 | 0.56066 | 0.0 | 2.16 Output | 0.020906 | 0.020906 | 0.020906 | 0.0 | 0.08 Modify | 0.0027239 | 0.0027239 | 0.0027239 | 0.0 | 0.01 Other | | 1.385 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43462 ave 43462 max 43462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43462 Ave neighs/atom = 374.672 Neighbor list builds = 148 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 238109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 238109 -404.79421 -404.79421 304.49789 -199.71032 -313.82502 1427.029 -404.79421 0 238200 -404.80006 -404.80006 30.30403 18.979525 -57.915592 129.84816 -404.80006 0 238300 -404.80011 -404.80011 -6.511115 -6.9673013 -5.4576886 -7.1083552 -404.80011 0 238400 -404.80012 -404.80012 -2.7064368 -4.1017876 -4.9452771 0.9277544 -404.80012 0 238500 -404.80012 -404.80012 -2.3129278 -1.608474 -0.94072968 -4.3895796 -404.80012 0 238600 -404.80012 -404.80012 -0.26139798 -0.44435632 -0.34874471 0.0089070917 -404.80012 0 238700 -404.80012 -404.80012 -0.55991661 -0.67004192 -0.52093208 -0.48877582 -404.80012 0 238800 -404.80012 -404.80012 0.12053283 0.13105753 0.11067928 0.11986168 -404.80012 0 238900 -404.80012 -404.80012 -0.019809117 -0.0041824838 0.0074217367 -0.062666605 -404.80012 0 239000 -404.80012 -404.80012 -0.0063263476 -0.014061198 0.0033456201 -0.0082634653 -404.80012 0 239100 -404.80012 -404.80012 -0.0056040085 -0.017751814 -0.0030237422 0.0039635302 -404.80012 0 239200 -404.80012 -404.80012 -0.0023623714 -0.0020477209 -0.0023665045 -0.0026728889 -404.80012 0 239300 -404.80012 -404.80012 -8.3748302e-07 -3.754966e-06 1.320339e-05 -1.1960874e-05 -404.80012 0 239400 -404.80012 -404.80012 1.5284289e-07 7.0150428e-08 2.5081787e-07 1.3756037e-07 -404.80012 0 239408 -404.80012 -404.80012 -5.1071462e-08 -7.6749272e-08 2.2730133e-09 -7.8738128e-08 -404.80012 0 Loop time of 29.259 on 1 procs for 1299 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 = -404.794214922 -404.800116756 -404.800116756 Force two-norm initial, final = 1.32166 9.42862e-11 Force max component initial, final = 1.21839 6.72117e-11 Final line search alpha, max atom move = 1 6.72117e-11 Iterations, force evaluations = 1299 2598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.148 | 25.148 | 25.148 | 0.0 | 85.95 Neigh | 1.2916 | 1.2916 | 1.2916 | 0.0 | 4.41 Comm | 0.73474 | 0.73474 | 0.73474 | 0.0 | 2.51 Output | 0.00061369 | 0.00061369 | 0.00061369 | 0.0 | 0.00 Modify | 0.0030565 | 0.0030565 | 0.0030565 | 0.0 | 0.01 Other | | 2.081 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43446 ave 43446 max 43446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43446 Ave neighs/atom = 374.534 Neighbor list builds = 149 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 : 239408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 239408 -404.62753 -404.62753 352.27343 -329.63856 -237.55727 1624.0161 -404.62753 0 239500 -404.63473 -404.63473 -3.4874053 16.312689 1.0176146 -27.79252 -404.63473 0 239600 -404.6348 -404.6348 2.2457923 -0.58147822 4.9095795 2.4092757 -404.6348 0 239700 -404.63481 -404.63481 -9.2367797 -22.489617 -8.1427116 2.9219896 -404.63481 0 239800 -404.63481 -404.63481 -0.64883314 -2.6173216 -1.5152378 2.18606 -404.63481 0 239900 -404.63481 -404.63481 3.2862062 2.4947032 4.9920235 2.3718918 -404.63481 0 240000 -404.63481 -404.63481 -0.12323571 -0.003524156 0.12227102 -0.48845399 -404.63481 0 240100 -404.63481 -404.63481 0.0074047725 -0.027221359 -0.039583295 0.089018972 -404.63481 0 240200 -404.63481 -404.63481 0.01684833 0.023418339 -0.031589377 0.058716028 -404.63481 0 240298 -404.63481 -404.63481 -0.014756325 -0.021862638 -0.0026882973 -0.019718039 -404.63481 0 Loop time of 20.1162 on 1 procs for 890 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 = -404.627531037 -404.634808594 -404.634808594 Force two-norm initial, final = 1.49844 3.08511e-05 Force max component initial, final = 1.38692 1.86801e-05 Final line search alpha, max atom move = 1 1.86801e-05 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.539 | 17.539 | 17.539 | 0.0 | 87.19 Neigh | 0.88005 | 0.88005 | 0.88005 | 0.0 | 4.37 Comm | 0.3963 | 0.3963 | 0.3963 | 0.0 | 1.97 Output | 0.016671 | 0.016671 | 0.016671 | 0.0 | 0.08 Modify | 0.022578 | 0.022578 | 0.022578 | 0.0 | 0.11 Other | | 1.261 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43447 ave 43447 max 43447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43447 Ave neighs/atom = 374.543 Neighbor list builds = 102 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 240298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240298 -404.45583 -404.45583 348.47961 -458.5774 -198.40149 1702.4177 -404.45583 0 240300 -404.45668 -404.45668 458.50329 600.4686 539.66255 235.37871 -404.45668 0 240400 -404.46359 -404.46359 -3.3057159 -41.006725 31.339298 -0.24971995 -404.46359 0 240500 -404.46361 -404.46361 3.6239603 2.5148549 1.7709544 6.5860717 -404.46361 0 240600 -404.46361 -404.46361 3.6909273 2.5953183 6.8592888 1.6181748 -404.46361 0 240700 -404.46361 -404.46361 1.1828373 1.4106955 1.610126 0.52769036 -404.46361 0 240800 -404.46361 -404.46361 0.05346934 0.038286704 -0.046541081 0.1686624 -404.46361 0 240900 -404.46361 -404.46361 -0.011920688 0.0089012961 0.043358936 -0.088022297 -404.46361 0 240956 -404.46361 -404.46361 -0.070802863 -0.014249934 0.0088140048 -0.20697266 -404.46361 0 Loop time of 14.9343 on 1 procs for 658 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 = -404.455830059 -404.463611876 -404.463611876 Force two-norm initial, final = 1.58603 0.000179308 Force max component initial, final = 1.4543 0.000176768 Final line search alpha, max atom move = 1 0.000176768 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.92 | 12.92 | 12.92 | 0.0 | 86.51 Neigh | 0.76018 | 0.76018 | 0.76018 | 0.0 | 5.09 Comm | 0.35185 | 0.35185 | 0.35185 | 0.0 | 2.36 Output | 0.00033712 | 0.00033712 | 0.00033712 | 0.0 | 0.00 Modify | 0.0015898 | 0.0015898 | 0.0015898 | 0.0 | 0.01 Other | | 0.9008 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43407 ave 43407 max 43407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43407 Ave neighs/atom = 374.198 Neighbor list builds = 94 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 240956 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 240956 -404.28743 -404.28743 340.11869 -528.96059 -142.88216 1692.1988 -404.28743 0 241000 -404.29471 -404.29471 -18.644164 21.81487 -121.98691 44.239547 -404.29471 0 241100 -404.29496 -404.29496 6.6467105 10.753654 0.49014014 8.6963377 -404.29496 0 241200 -404.29497 -404.29497 -0.30682663 -1.5728203 -2.202117 2.8544574 -404.29497 0 241300 -404.29497 -404.29497 -0.91501224 -1.8146052 2.2122773 -3.1427089 -404.29497 0 241400 -404.29497 -404.29497 -0.46144847 0.6766516 -0.48058069 -1.5804163 -404.29497 0 241500 -404.29497 -404.29497 -0.13898111 -0.30417249 -0.66515834 0.5523875 -404.29497 0 241600 -404.29497 -404.29497 -0.20189333 -0.32340508 -0.30885007 0.026575142 -404.29497 0 241700 -404.29497 -404.29497 0.2243517 0.34903817 0.36169778 -0.037680847 -404.29497 0 241800 -404.29497 -404.29497 -0.0082005867 -0.0034693749 0.0050184843 -0.026150869 -404.29497 0 241848 -404.29497 -404.29497 -0.013398987 -0.047059722 -0.046994406 0.053857167 -404.29497 0 Loop time of 20.1 on 1 procs for 892 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 = -404.287432935 -404.294970589 -404.294970589 Force two-norm initial, final = 1.58868 7.3655e-05 Force max component initial, final = 1.446 4.60117e-05 Final line search alpha, max atom move = 1 4.60117e-05 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.197 | 17.197 | 17.197 | 0.0 | 85.55 Neigh | 1.1569 | 1.1569 | 1.1569 | 0.0 | 5.76 Comm | 0.59155 | 0.59155 | 0.59155 | 0.0 | 2.94 Output | 0.00070691 | 0.00070691 | 0.00070691 | 0.0 | 0.00 Modify | 0.0021763 | 0.0021763 | 0.0021763 | 0.0 | 0.01 Other | | 1.152 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43362 ave 43362 max 43362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43362 Ave neighs/atom = 373.81 Neighbor list builds = 107 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 241848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 241848 -404.12934 -404.12934 329.08409 -530.95531 -100.51297 1618.7206 -404.12934 0 241900 -404.13569 -404.13569 27.94348 -6.2573738 -29.643105 119.73092 -404.13569 0 242000 -404.13605 -404.13605 -17.127133 -12.786689 20.999008 -59.593718 -404.13605 0 242100 -404.13606 -404.13606 0.44746851 -2.4580865 2.1158649 1.6846271 -404.13606 0 242200 -404.13606 -404.13606 -0.22199066 -0.085769946 0.27927492 -0.85947696 -404.13606 0 242300 -404.13606 -404.13606 0.82038303 1.1380858 -2.0725445 3.3956078 -404.13606 0 242400 -404.13606 -404.13606 0.15069386 -0.072448194 -0.68808754 1.2126173 -404.13606 0 242500 -404.13606 -404.13606 0.17555457 0.63101212 0.021377485 -0.12572589 -404.13606 0 242600 -404.13606 -404.13606 0.31986114 0.64487225 0.51411388 -0.1994027 -404.13606 0 242700 -404.13606 -404.13606 -0.72164008 -0.29472436 -2.1297082 0.25951232 -404.13606 0 242800 -404.13607 -404.13607 -0.77580279 -1.0028799 -0.82699224 -0.49753618 -404.13607 0 242900 -404.13607 -404.13607 -0.45222091 -0.68998059 -0.77389094 0.10720881 -404.13607 0 243000 -404.13607 -404.13607 0.025079153 -0.062206479 -0.014716628 0.15216057 -404.13607 0 243100 -404.13607 -404.13607 -0.0092033113 -0.04515797 -0.0096665063 0.027214543 -404.13607 0 243200 -404.13607 -404.13607 0.0051359586 -0.0001689296 0.028278027 -0.012701222 -404.13607 0 243300 -404.13607 -404.13607 -0.0051318594 -0.02301031 0.0076778743 -6.3142149e-05 -404.13607 0 243400 -404.13607 -404.13607 3.1631295e-06 -0.00018667617 1.0514469e-05 0.00018565109 -404.13607 0 243500 -404.13607 -404.13607 2.9977016e-06 3.8615131e-06 2.2993461e-06 2.8322454e-06 -404.13607 0 243600 -404.13607 -404.13607 -5.7936033e-08 -5.1066204e-08 -1.0066859e-07 -2.2073303e-08 -404.13607 0 243649 -404.13607 -404.13607 4.7300984e-08 1.1777516e-07 4.2471058e-08 -1.8343262e-08 -404.13607 0 Loop time of 39.339 on 1 procs for 1801 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 = -404.129342594 -404.136065085 -404.136065085 Force two-norm initial, final = 1.52295 1.0906e-10 Force max component initial, final = 1.38366 1.00728e-10 Final line search alpha, max atom move = 1 1.00728e-10 Iterations, force evaluations = 1801 3602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.591 | 34.591 | 34.591 | 0.0 | 87.93 Neigh | 1.0602 | 1.0602 | 1.0602 | 0.0 | 2.69 Comm | 0.94995 | 0.94995 | 0.94995 | 0.0 | 2.41 Output | 0.0011325 | 0.0011325 | 0.0011325 | 0.0 | 0.00 Modify | 0.045178 | 0.045178 | 0.045178 | 0.0 | 0.11 Other | | 2.692 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 106 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 : 243649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 243649 -403.98687 -403.98687 290.91612 -518.53156 -76.81817 1468.0981 -403.98687 0 243700 -403.99216 -403.99216 -34.711388 -54.198672 -83.961836 34.026346 -403.99216 0 243800 -403.99236 -403.99236 -10.932118 -18.32043 -4.0106964 -10.465227 -403.99236 0 243900 -403.99236 -403.99236 0.78175489 -0.037134567 2.9929994 -0.61060013 -403.99236 0 244000 -403.99236 -403.99236 0.51456473 0.48465589 0.31808867 0.74094963 -403.99236 0 244100 -403.99236 -403.99236 0.069128801 0.37241341 0.3456629 -0.51068991 -403.99236 0 244200 -403.99236 -403.99236 -0.0065062008 0.074187989 -0.046760559 -0.046946032 -403.99236 0 244300 -403.99236 -403.99236 -3.6582426e-05 -3.6606616e-06 -6.235213e-05 -4.3734488e-05 -403.99236 0 244400 -403.99236 -403.99236 9.0499441e-09 1.7926495e-07 1.5820897e-07 -3.1032409e-07 -403.99236 0 244500 -403.99236 -403.99236 7.2583895e-09 9.9255591e-09 5.6292504e-09 6.2203589e-09 -403.99236 0 244545 -403.99236 -403.99236 -7.1454209e-09 -1.306439e-08 6.4212869e-09 -1.479316e-08 -403.99236 0 Loop time of 19.8553 on 1 procs for 896 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 = -403.986869387 -403.99236349 -403.99236349 Force two-norm initial, final = 1.39036 1.80974e-11 Force max component initial, final = 1.2553 1.26472e-11 Final line search alpha, max atom move = 1 1.26472e-11 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.116 | 17.116 | 17.116 | 0.0 | 86.21 Neigh | 0.90445 | 0.90445 | 0.90445 | 0.0 | 4.56 Comm | 0.51994 | 0.51994 | 0.51994 | 0.0 | 2.62 Output | 0.00041747 | 0.00041747 | 0.00041747 | 0.0 | 0.00 Modify | 0.022419 | 0.022419 | 0.022419 | 0.0 | 0.11 Other | | 1.292 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 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 : 244545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244545 -403.86404 -403.86404 252.19131 -470.78028 -55.64002 1282.9942 -403.86404 0 244600 -403.86805 -403.86805 -0.54771182 5.1528286 -18.100128 11.304164 -403.86805 0 244700 -403.86816 -403.86816 -0.27747691 1.1482363 -2.1013438 0.12067675 -403.86816 0 244800 -403.86816 -403.86816 0.48654955 0.50499311 0.68754268 0.26711286 -403.86816 0 244900 -403.86816 -403.86816 -0.023477395 -0.00631095 -0.029873658 -0.034247576 -403.86816 0 244994 -403.86816 -403.86816 -0.02356101 -0.027096353 -0.030797411 -0.012789266 -403.86816 0 Loop time of 10.2071 on 1 procs for 449 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 = -403.864044594 -403.868159563 -403.868159563 Force two-norm initial, final = 1.2189 4.50152e-05 Force max component initial, final = 1.09733 2.63454e-05 Final line search alpha, max atom move = 1 2.63454e-05 Iterations, force evaluations = 449 898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7929 | 8.7929 | 8.7929 | 0.0 | 86.14 Neigh | 0.5443 | 0.5443 | 0.5443 | 0.0 | 5.33 Comm | 0.3092 | 0.3092 | 0.3092 | 0.0 | 3.03 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.00 Modify | 0.0015233 | 0.0015233 | 0.0015233 | 0.0 | 0.01 Other | | 0.559 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 Neighbor list builds = 74 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 244994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 244994 -403.76365 -403.76365 194.47992 -409.85404 -47.663631 1040.9574 -403.76365 0 245000 -403.76553 -403.76553 -172.74456 -279.65291 -43.255303 -195.32547 -403.76553 0 245100 -403.76637 -403.76637 -7.2022372 2.8123423 -14.433582 -9.9854725 -403.76637 0 245200 -403.76638 -403.76638 -0.67505436 0.041181841 1.9729595 -4.0393044 -403.76638 0 245300 -403.76638 -403.76638 -0.49398204 -0.25094278 0.35013495 -1.5811383 -403.76638 0 245400 -403.76638 -403.76638 -0.41184054 -0.23953299 -0.62583906 -0.37014958 -403.76638 0 245500 -403.76638 -403.76638 0.21963168 0.27011666 0.32704241 0.061735956 -403.76638 0 245600 -403.76638 -403.76638 0.0010795358 -0.014817175 -0.013990038 0.03204582 -403.76638 0 245700 -403.76638 -403.76638 1.2683769e-05 1.3684676e-05 1.3668266e-05 1.0698363e-05 -403.76638 0 245747 -403.76638 -403.76638 -4.7328836e-08 -4.470457e-06 5.8792234e-06 -1.5507529e-06 -403.76638 0 Loop time of 16.6209 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 = -403.763647862 -403.766379345 -403.766379345 Force two-norm initial, final = 0.997856 6.78197e-09 Force max component initial, final = 0.89054 5.03038e-09 Final line search alpha, max atom move = 1 5.03038e-09 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.636 | 14.636 | 14.636 | 0.0 | 88.06 Neigh | 0.61045 | 0.61045 | 0.61045 | 0.0 | 3.67 Comm | 0.23589 | 0.23589 | 0.23589 | 0.0 | 1.42 Output | 0.00038552 | 0.00038552 | 0.00038552 | 0.0 | 0.00 Modify | 0.042542 | 0.042542 | 0.042542 | 0.0 | 0.26 Other | | 1.095 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43558 ave 43558 max 43558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43558 Ave neighs/atom = 375.5 Neighbor list builds = 72 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 245747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 245747 -403.68733 -403.68733 154.41766 -309.50185 -28.703843 801.45866 -403.68733 0 245800 -403.68886 -403.68886 5.4146551 -16.888147 22.563193 10.56892 -403.68886 0 245900 -403.68892 -403.68892 6.5711998 12.822571 0.13591932 6.755109 -403.68892 0 246000 -403.68892 -403.68892 0.86638289 -0.7946814 2.3126552 1.0811748 -403.68892 0 246100 -403.68892 -403.68892 1.1654891 0.50649242 -0.34375885 3.3337336 -403.68892 0 246200 -403.68892 -403.68892 -0.98408481 -1.3165453 -1.3729604 -0.2627488 -403.68892 0 246300 -403.68892 -403.68892 -0.52379724 -0.80695641 -0.78193806 0.017502755 -403.68892 0 246400 -403.68892 -403.68892 -0.32293327 -0.57559149 -0.55609146 0.16288313 -403.68892 0 246500 -403.68892 -403.68892 0.081531479 0.019594519 0.062441876 0.16255804 -403.68892 0 246600 -403.68892 -403.68892 0.0027062056 0.039030535 -0.017510211 -0.013401708 -403.68892 0 246700 -403.68892 -403.68892 -0.012467007 -0.010778217 -0.01929928 -0.0073235236 -403.68892 0 246800 -403.68892 -403.68892 -0.0031921411 0.0024319611 -0.02527874 0.013270356 -403.68892 0 246900 -403.68892 -403.68892 3.5119639e-05 -0.0001756889 -1.063674e-06 0.0002821115 -403.68892 0 246904 -403.68892 -403.68892 -5.5652388e-05 -0.0019771093 0.0015634853 0.00024666677 -403.68892 0 Loop time of 25.2227 on 1 procs for 1157 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 = -403.687326758 -403.688919257 -403.688919257 Force two-norm initial, final = 0.765714 2.23408e-06 Force max component initial, final = 0.685782 1.69219e-06 Final line search alpha, max atom move = 1 1.69219e-06 Iterations, force evaluations = 1157 2314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.426 | 22.426 | 22.426 | 0.0 | 88.91 Neigh | 0.56671 | 0.56671 | 0.56671 | 0.0 | 2.25 Comm | 0.67425 | 0.67425 | 0.67425 | 0.0 | 2.67 Output | 0.00057149 | 0.00057149 | 0.00057149 | 0.0 | 0.00 Modify | 0.0026665 | 0.0026665 | 0.0026665 | 0.0 | 0.01 Other | | 1.553 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 Neighbor list builds = 76 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 246904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 246904 -403.63632 -403.63632 105.59132 -206.58712 -16.549547 539.91063 -403.63632 0 247000 -403.63704 -403.63704 -0.78343905 -1.4151791 8.0367744 -8.9719125 -403.63704 0 247100 -403.63704 -403.63704 3.0929313 3.733232 3.2386964 2.3068656 -403.63704 0 247200 -403.63704 -403.63704 2.8697858 2.0554691 1.8841479 4.6697402 -403.63704 0 247300 -403.63704 -403.63704 -0.43100521 0.72746267 -0.85210441 -1.1683739 -403.63704 0 247400 -403.63704 -403.63704 -0.015086583 -0.71135835 0.57640671 0.089691889 -403.63704 0 247500 -403.63704 -403.63704 0.0014501128 -0.034235318 -0.0061111471 0.044696803 -403.63704 0 247600 -403.63704 -403.63704 -0.0030968894 -0.002692862 0.0015677386 -0.0081655449 -403.63704 0 247700 -403.63704 -403.63704 -9.3680077e-07 -7.503304e-07 2.477963e-06 -4.5380349e-06 -403.63704 0 247800 -403.63704 -403.63704 6.1032767e-08 9.8848315e-08 4.787825e-08 3.6371735e-08 -403.63704 0 247900 -403.63704 -403.63704 -3.2206824e-09 -1.7636363e-08 8.1001157e-09 -1.2579976e-10 -403.63704 0 247976 -403.63704 -403.63704 2.2871501e-10 3.3602818e-09 -8.3567703e-09 5.6826335e-09 -403.63704 0 Loop time of 23.3834 on 1 procs for 1072 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 = -403.636320932 -403.637043588 -403.637043588 Force two-norm initial, final = 0.515005 9.3068e-12 Force max component initial, final = 0.462055 7.15225e-12 Final line search alpha, max atom move = 1 7.15225e-12 Iterations, force evaluations = 1072 2144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.307 | 20.307 | 20.307 | 0.0 | 86.84 Neigh | 0.74076 | 0.74076 | 0.74076 | 0.0 | 3.17 Comm | 0.82655 | 0.82655 | 0.82655 | 0.0 | 3.53 Output | 0.021665 | 0.021665 | 0.021665 | 0.0 | 0.09 Modify | 0.0027909 | 0.0027909 | 0.0027909 | 0.0 | 0.01 Other | | 1.484 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 Neighbor list builds = 80 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 247976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 247976 -403.61141 -403.61141 61.163272 -89.371045 -7.1853394 280.0462 -403.61141 0 248000 -403.61159 -403.61159 -8.1992803 -17.452029 -15.125371 7.9795591 -403.61159 0 248100 -403.6116 -403.6116 3.2952179 1.536524 -2.6728914 11.022021 -403.6116 0 248200 -403.6116 -403.6116 -0.16639323 -1.5887735 1.5210419 -0.43144805 -403.6116 0 248300 -403.6116 -403.6116 0.094458626 0.4964006 0.43425039 -0.64727511 -403.6116 0 248400 -403.6116 -403.6116 -0.014836767 -0.064840951 -0.10216465 0.1224953 -403.6116 0 248500 -403.6116 -403.6116 -0.0030565799 0.043088829 0.0086913221 -0.06094989 -403.6116 0 248576 -403.6116 -403.6116 -0.00084978144 -0.00059822148 -0.0017514608 -0.00019966208 -403.6116 0 Loop time of 13.1536 on 1 procs for 600 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 = -403.611414331 -403.611603707 -403.611603707 Force two-norm initial, final = 0.261708 2.20864e-06 Force max component initial, final = 0.239689 1.49913e-06 Final line search alpha, max atom move = 1 1.49913e-06 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.979 | 11.979 | 11.979 | 0.0 | 91.07 Neigh | 0.32453 | 0.32453 | 0.32453 | 0.0 | 2.47 Comm | 0.2529 | 0.2529 | 0.2529 | 0.0 | 1.92 Output | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.00 Modify | 0.0014381 | 0.0014381 | 0.0014381 | 0.0 | 0.01 Other | | 0.5955 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 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 : 248576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 248576 -403.61295 -403.61295 0.95471563 12.940906 -0.51724478 -9.5595143 -403.61295 0 248600 -403.61296 -403.61296 -0.4794313 -2.5104022 3.6967213 -2.624613 -403.61296 0 248700 -403.61296 -403.61296 0.77247915 0.51163632 4.4306437 -2.6248426 -403.61296 0 248800 -403.61296 -403.61296 0.023798978 0.44276456 -0.87188832 0.50052069 -403.61296 0 248900 -403.61296 -403.61296 -0.0058234777 -0.051443831 -0.056296669 0.090270067 -403.61296 0 249000 -403.61296 -403.61296 0.029604441 0.046810435 0.016596925 0.025405964 -403.61296 0 249001 -403.61296 -403.61296 -0.010045332 0.0025906904 -0.025305894 -0.0074207929 -403.61296 0 Loop time of 9.05676 on 1 procs for 425 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 = -403.612950116 -403.612964855 -403.612964855 Force two-norm initial, final = 0.0250008 2.98879e-05 Force max component initial, final = 0.0110766 2.16604e-05 Final line search alpha, max atom move = 1 2.16604e-05 Iterations, force evaluations = 425 850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3184 | 8.3184 | 8.3184 | 0.0 | 91.85 Neigh | 0.085973 | 0.085973 | 0.085973 | 0.0 | 0.95 Comm | 0.11231 | 0.11231 | 0.11231 | 0.0 | 1.24 Output | 0.020647 | 0.020647 | 0.020647 | 0.0 | 0.23 Modify | 0.00098109 | 0.00098109 | 0.00098109 | 0.0 | 0.01 Other | | 0.5184 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43304 ave 43304 max 43304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43304 Ave neighs/atom = 373.31 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 : 249001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249001 -403.64116 -403.64116 -50.501692 118.9216 10.512234 -280.93891 -403.64116 0 249100 -403.64138 -403.64138 3.9401306 8.8457012 1.2607155 1.7139749 -403.64138 0 249200 -403.64138 -403.64138 -1.8402622 -0.58693866 -3.2543078 -1.6795401 -403.64138 0 249300 -403.64138 -403.64138 0.30235029 0.16709027 0.30931886 0.43064173 -403.64138 0 249400 -403.64138 -403.64138 0.13200444 0.16152604 0.20447223 0.030015044 -403.64138 0 249500 -403.64138 -403.64138 -0.00042757787 0.00025242089 -0.0015019871 -3.3167384e-05 -403.64138 0 249545 -403.64138 -403.64138 1.0422505e-05 4.6361194e-05 9.0321023e-06 -2.4125782e-05 -403.64138 0 Loop time of 12.0563 on 1 procs for 544 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 = -403.641159764 -403.641383635 -403.641383635 Force two-norm initial, final = 0.272717 7.61999e-08 Force max component initial, final = 0.240467 3.96787e-08 Final line search alpha, max atom move = 1 3.96787e-08 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.658 | 10.658 | 10.658 | 0.0 | 88.40 Neigh | 0.57343 | 0.57343 | 0.57343 | 0.0 | 4.76 Comm | 0.3352 | 0.3352 | 0.3352 | 0.0 | 2.78 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.00 Modify | 0.0012736 | 0.0012736 | 0.0012736 | 0.0 | 0.01 Other | | 0.4886 | | | 4.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43308 ave 43308 max 43308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43308 Ave neighs/atom = 373.345 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 : 249545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 249545 -403.69561 -403.69561 -100.05227 217.90152 23.922664 -541.98099 -403.69561 0 249600 -403.69636 -403.69636 -2.1056536 -16.460862 15.696603 -5.5527025 -403.69636 0 249700 -403.69639 -403.69639 2.2608746 9.9616335 -15.530677 12.351667 -403.69639 0 249800 -403.69639 -403.69639 -0.53697529 -1.6600132 0.32629033 -0.27720295 -403.69639 0 249900 -403.69639 -403.69639 -0.62891677 -0.37897469 -0.68328253 -0.82449309 -403.69639 0 250000 -403.69639 -403.69639 -0.068473558 0.10403264 -0.4136131 0.10415979 -403.69639 0 250100 -403.69639 -403.69639 0.17346888 0.28140379 0.0478982 0.19110464 -403.69639 0 250200 -403.69639 -403.69639 -3.0593711e-05 0.00078702431 -0.0012389382 0.00036013273 -403.69639 0 250300 -403.69639 -403.69639 -1.5738661e-08 4.6261612e-07 -5.2730589e-07 1.7473783e-08 -403.69639 0 250400 -403.69639 -403.69639 2.1871668e-08 2.9051416e-08 2.5014677e-08 1.1548909e-08 -403.69639 0 250427 -403.69639 -403.69639 1.0456326e-09 -1.7511911e-08 8.5438476e-09 1.2104961e-08 -403.69639 0 Loop time of 19.6383 on 1 procs for 882 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 = -403.695609261 -403.696390121 -403.696390121 Force two-norm initial, final = 0.5213 2.35798e-11 Force max component initial, final = 0.463879 1.49856e-11 Final line search alpha, max atom move = 1 1.49856e-11 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.181 | 17.181 | 17.181 | 0.0 | 87.49 Neigh | 0.91509 | 0.91509 | 0.91509 | 0.0 | 4.66 Comm | 0.38288 | 0.38288 | 0.38288 | 0.0 | 1.95 Output | 0.00044966 | 0.00044966 | 0.00044966 | 0.0 | 0.00 Modify | 0.0020337 | 0.0020337 | 0.0020337 | 0.0 | 0.01 Other | | 1.157 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43312 ave 43312 max 43312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43312 Ave neighs/atom = 373.379 Neighbor list builds = 102 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 250427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 250427 -403.77545 -403.77545 -168.3026 303.82993 17.3793 -826.11702 -403.77545 0 250500 -403.77711 -403.77711 14.599216 35.352662 -44.950002 53.394987 -403.77711 0 250600 -403.77715 -403.77715 5.8864233 -4.7945336 15.580337 6.8734661 -403.77715 0 250700 -403.77716 -403.77716 1.4609449 -2.3532545 2.5509579 4.1851314 -403.77716 0 250800 -403.77716 -403.77716 0.043554012 1.3031653 -1.2132685 0.040765256 -403.77716 0 250900 -403.77716 -403.77716 -0.12503609 -0.1424942 -0.092136458 -0.14047761 -403.77716 0 251000 -403.77716 -403.77716 -0.057649815 -0.016396293 -0.096921058 -0.059632094 -403.77716 0 251100 -403.77716 -403.77716 -0.00027445996 -0.029965621 0.031510744 -0.0023685031 -403.77716 0 251200 -403.77716 -403.77716 -4.1515501e-05 -0.002118393 0.00030801611 0.0016858304 -403.77716 0 251253 -403.77716 -403.77716 -4.3945877e-05 -3.5000288e-05 -5.5795084e-05 -4.1042258e-05 -403.77716 0 Loop time of 18.5536 on 1 procs for 826 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 = -403.775453349 -403.777161035 -403.777161035 Force two-norm initial, final = 0.782845 8.63902e-08 Force max component initial, final = 0.706995 4.7744e-08 Final line search alpha, max atom move = 1 4.7744e-08 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.412 | 15.412 | 15.412 | 0.0 | 83.07 Neigh | 1.3523 | 1.3523 | 1.3523 | 0.0 | 7.29 Comm | 0.66501 | 0.66501 | 0.66501 | 0.0 | 3.58 Output | 0.00038505 | 0.00038505 | 0.00038505 | 0.0 | 0.00 Modify | 0.001965 | 0.001965 | 0.001965 | 0.0 | 0.01 Other | | 1.121 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43312 ave 43312 max 43312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43312 Ave neighs/atom = 373.379 Neighbor list builds = 148 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 251253 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 251253 -403.87917 -403.87917 -207.02285 387.65267 39.300464 -1048.0217 -403.87917 0 251300 -403.88186 -403.88186 0.58229748 29.316421 -9.5847184 -17.98481 -403.88186 0 251400 -403.882 -403.882 28.325994 24.685097 18.651678 41.641205 -403.882 0 251500 -403.88201 -403.88201 -9.864303 -12.724811 -16.393233 -0.47486481 -403.88201 0 251600 -403.88201 -403.88201 0.42631588 2.0135664 -0.75703251 0.022413793 -403.88201 0 251700 -403.88201 -403.88201 -0.52765775 -0.99527231 0.19351942 -0.78122035 -403.88201 0 251800 -403.88201 -403.88201 -0.14026913 0.043265873 0.00098808003 -0.46506134 -403.88201 0 251900 -403.88201 -403.88201 -0.27612691 0.083001919 -0.019602261 -0.89178039 -403.88201 0 252000 -403.88201 -403.88201 -0.11071136 -0.053455401 -0.031729012 -0.24694966 -403.88201 0 252100 -403.88201 -403.88201 -0.034386811 -0.021713148 -0.033374623 -0.048072663 -403.88201 0 252200 -403.88201 -403.88201 -0.036719805 -0.053036571 -0.00064418076 -0.056478663 -403.88201 0 252300 -403.88201 -403.88201 -0.012466288 -0.0095202046 -0.0055489225 -0.022329736 -403.88201 0 252400 -403.88201 -403.88201 -5.013031e-06 2.3628989e-06 3.4103845e-05 -5.1505837e-05 -403.88201 0 252500 -403.88201 -403.88201 -1.8119803e-07 1.6164841e-06 1.9588143e-06 -4.1188924e-06 -403.88201 0 252551 -403.88201 -403.88201 -3.493993e-08 -3.6547399e-08 -1.2283839e-07 5.4565997e-08 -403.88201 0 Loop time of 27.0354 on 1 procs for 1298 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.879174181 -403.882013563 -403.882013563 Force two-norm initial, final = 0.99499 1.87781e-10 Force max component initial, final = 0.89675 1.05092e-10 Final line search alpha, max atom move = 1 1.05092e-10 Iterations, force evaluations = 1298 2596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.629 | 23.629 | 23.629 | 0.0 | 87.40 Neigh | 1.109 | 1.109 | 1.109 | 0.0 | 4.10 Comm | 0.61279 | 0.61279 | 0.61279 | 0.0 | 2.27 Output | 0.021085 | 0.021085 | 0.021085 | 0.0 | 0.08 Modify | 0.023408 | 0.023408 | 0.023408 | 0.0 | 0.09 Other | | 1.64 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43296 ave 43296 max 43296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43296 Ave neighs/atom = 373.241 Neighbor list builds = 138 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 252551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 252551 -404.00498 -404.00498 -253.8744 444.21063 47.837753 -1253.6716 -404.00498 0 252600 -404.00886 -404.00886 -169.39701 -223.52452 -123.14693 -161.51958 -404.00886 0 252700 -404.0091 -404.0091 11.635984 7.00912 42.293445 -14.394613 -404.0091 0 252800 -404.00911 -404.00911 -3.4982702 -2.6227526 1.078639 -8.9506968 -404.00911 0 252900 -404.00912 -404.00912 0.61604669 4.3965874 -0.41469147 -2.1337559 -404.00912 0 253000 -404.00912 -404.00912 0.077222957 0.21855618 0.17167739 -0.1585647 -404.00912 0 253100 -404.00912 -404.00912 0.10850722 0.41748868 0.079422105 -0.17138913 -404.00912 0 253200 -404.00912 -404.00912 0.21105299 0.30922769 0.31673725 0.0071940297 -404.00912 0 253300 -404.00912 -404.00912 0.075479618 -0.079150719 0.09639653 0.20919304 -404.00912 0 253388 -404.00912 -404.00912 -0.001644787 -0.0015164606 -0.001475291 -0.0019426095 -404.00912 0 Loop time of 18.0709 on 1 procs for 837 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.004977637 -404.009117825 -404.009117825 Force two-norm initial, final = 1.1849 2.90472e-06 Force max component initial, final = 1.07249 1.66205e-06 Final line search alpha, max atom move = 1 1.66205e-06 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.383 | 15.383 | 15.383 | 0.0 | 85.12 Neigh | 1.0863 | 1.0863 | 1.0863 | 0.0 | 6.01 Comm | 0.53709 | 0.53709 | 0.53709 | 0.0 | 2.97 Output | 0.00042009 | 0.00042009 | 0.00042009 | 0.0 | 0.00 Modify | 0.0019956 | 0.0019956 | 0.0019956 | 0.0 | 0.01 Other | | 1.063 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43268 ave 43268 max 43268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43268 Ave neighs/atom = 373 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 : 253388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 253388 -404.14992 -404.14992 -299.80992 466.06497 68.48315 -1433.9779 -404.14992 0 253400 -404.15424 -404.15424 -37.320659 -31.800686 115.49758 -195.65887 -404.15424 0 253500 -404.15528 -404.15528 -15.94732 14.802025 -34.857847 -27.786137 -404.15528 0 253600 -404.15539 -404.15539 -6.2879257 -7.7237763 -5.2807027 -5.859298 -404.15539 0 253700 -404.15539 -404.15539 0.86149377 2.5011206 0.18163867 -0.098277993 -404.15539 0 253800 -404.15539 -404.15539 0.18529573 0.82655763 0.11419383 -0.38486427 -404.15539 0 253900 -404.15539 -404.15539 4.0429641 3.6448777 6.487495 1.9965197 -404.15539 0 254000 -404.15539 -404.15539 0.66688044 0.28646851 0.69565076 1.018522 -404.15539 0 254100 -404.15539 -404.15539 0.71601785 0.54612649 0.8103186 0.79160845 -404.15539 0 254200 -404.15539 -404.15539 -0.010353181 0.056876289 -0.081840584 -0.0060952483 -404.15539 0 254300 -404.15539 -404.15539 -0.013537074 -0.016694219 -0.011157263 -0.012759739 -404.15539 0 254400 -404.15539 -404.15539 -1.0442427e-05 -1.5814345e-05 -1.0596572e-05 -4.9163644e-06 -404.15539 0 254500 -404.15539 -404.15539 3.1397886e-08 8.5680937e-09 7.9155734e-08 6.4698287e-09 -404.15539 0 254571 -404.15539 -404.15539 1.0050454e-09 1.8651948e-09 2.28328e-09 -1.1333386e-09 -404.15539 0 Loop time of 24.8417 on 1 procs for 1183 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.149922479 -404.155393323 -404.155393323 Force two-norm initial, final = 1.34411 4.5454e-12 Force max component initial, final = 1.22642 1.95237e-12 Final line search alpha, max atom move = 1 1.95237e-12 Iterations, force evaluations = 1183 2366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.548 | 21.548 | 21.548 | 0.0 | 86.74 Neigh | 1.0801 | 1.0801 | 1.0801 | 0.0 | 4.35 Comm | 0.51382 | 0.51382 | 0.51382 | 0.0 | 2.07 Output | 0.00061488 | 0.00061488 | 0.00061488 | 0.0 | 0.00 Modify | 0.043618 | 0.043618 | 0.043618 | 0.0 | 0.18 Other | | 1.656 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43276 ave 43276 max 43276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43276 Ave neighs/atom = 373.069 Neighbor list builds = 140 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 : 254571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 254571 -404.30997 -404.30997 -309.32784 489.07758 106.41924 -1523.4803 -404.30997 0 254600 -404.3157 -404.3157 60.863325 71.840845 -86.920809 197.66994 -404.3157 0 254700 -404.31634 -404.31634 7.3415092 -14.562057 -31.493787 68.080372 -404.31634 0 254800 -404.31646 -404.31646 3.390117 9.4982843 0.98102596 -0.30895919 -404.31646 0 254900 -404.31646 -404.31646 0.92724134 1.5659241 -0.1742567 1.3900567 -404.31646 0 255000 -404.31646 -404.31646 -0.49350973 -0.64731806 -0.66225284 -0.17095829 -404.31646 0 255100 -404.31646 -404.31646 -0.51884356 -0.72319556 -0.74038493 -0.092950197 -404.31646 0 255200 -404.31646 -404.31646 -0.35037085 -0.49604368 -0.5091107 -0.045958169 -404.31646 0 255300 -404.31646 -404.31646 -0.068344568 -0.12386167 0.014469968 -0.095642005 -404.31646 0 255400 -404.31646 -404.31646 -0.076014458 -0.054562001 0.013063021 -0.18654439 -404.31646 0 255500 -404.31646 -404.31646 0.0062754177 0.022619742 0.030875599 -0.034669088 -404.31646 0 255600 -404.31646 -404.31646 -0.00022562388 -0.0003471433 0.0011505765 -0.0014803049 -404.31646 0 255700 -404.31646 -404.31646 5.5191315e-07 1.154134e-06 -3.8337105e-07 8.8497646e-07 -404.31646 0 255800 -404.31646 -404.31646 3.9037976e-09 -3.4289867e-09 1.5475687e-08 -3.3530697e-10 -404.31646 0 255825 -404.31646 -404.31646 -6.4771561e-09 -7.8541079e-09 5.6608076e-09 -1.7238168e-08 -404.31646 0 Loop time of 26.5936 on 1 procs for 1254 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.309973195 -404.316460143 -404.316460143 Force two-norm initial, final = 1.43046 1.77139e-11 Force max component initial, final = 1.30259 1.47414e-11 Final line search alpha, max atom move = 1 1.47414e-11 Iterations, force evaluations = 1254 2508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.651 | 22.651 | 22.651 | 0.0 | 85.17 Neigh | 1.4736 | 1.4736 | 1.4736 | 0.0 | 5.54 Comm | 0.88286 | 0.88286 | 0.88286 | 0.0 | 3.32 Output | 0.00060797 | 0.00060797 | 0.00060797 | 0.0 | 0.00 Modify | 0.064157 | 0.064157 | 0.064157 | 0.0 | 0.24 Other | | 1.522 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43288 ave 43288 max 43288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43288 Ave neighs/atom = 373.172 Neighbor list builds = 180 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 255825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 255825 -404.47945 -404.47945 -317.234 478.48269 145.81103 -1575.9957 -404.47945 0 255900 -404.48644 -404.48644 49.117171 33.010981 71.489334 42.8512 -404.48644 0 256000 -404.48662 -404.48662 1.8153237 7.8604407 5.7973201 -8.2117897 -404.48662 0 256100 -404.48662 -404.48662 0.38967507 2.4188157 0.94805456 -2.197845 -404.48662 0 256200 -404.48662 -404.48662 1.1244065 2.9146169 -2.1696361 2.6282388 -404.48662 0 256300 -404.48663 -404.48663 0.33248237 1.0594489 -0.29289653 0.23089472 -404.48663 0 256358 -404.48663 -404.48663 -0.067209638 -0.026083522 -0.097460355 -0.078085037 -404.48663 0 Loop time of 11.5266 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 = -404.479449211 -404.486625295 -404.486625295 Force two-norm initial, final = 1.47638 0.000167221 Force max component initial, final = 1.34707 8.32794e-05 Final line search alpha, max atom move = 1 8.32794e-05 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8299 | 9.8299 | 9.8299 | 0.0 | 85.28 Neigh | 0.78575 | 0.78575 | 0.78575 | 0.0 | 6.82 Comm | 0.22463 | 0.22463 | 0.22463 | 0.0 | 1.95 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.00 Modify | 0.02161 | 0.02161 | 0.02161 | 0.0 | 0.19 Other | | 0.6645 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43324 ave 43324 max 43324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43324 Ave neighs/atom = 373.483 Neighbor list builds = 96 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 256358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 256358 -404.65128 -404.65128 -321.09182 418.78131 189.5385 -1571.5953 -404.65128 0 256400 -404.65789 -404.65789 73.076975 38.748183 98.989197 81.493546 -404.65789 0 256500 -404.65854 -404.65854 14.583697 46.707405 -0.21846088 -2.7378539 -404.65854 0 256600 -404.65858 -404.65858 10.458908 9.8853377 12.705772 8.785614 -404.65858 0 256700 -404.65858 -404.65858 0.37672439 -0.65052979 -3.2069063 4.9876093 -404.65858 0 256800 -404.65858 -404.65858 -2.3985992 -1.9137993 0.12331345 -5.4053116 -404.65858 0 256900 -404.65858 -404.65858 0.050318689 -0.34836755 -0.033590769 0.53291438 -404.65858 0 257000 -404.65858 -404.65858 -0.81250671 -0.55142652 -1.1310157 -0.75507792 -404.65858 0 257100 -404.65858 -404.65858 -0.017927875 -0.024347488 -0.027049525 -0.0023866133 -404.65858 0 257200 -404.65858 -404.65858 -0.0014765553 -0.001225095 -0.0014967267 -0.0017078443 -404.65858 0 257300 -404.65858 -404.65858 -0.00012171141 -0.00028604445 -0.00047760263 0.00039851285 -404.65858 0 257364 -404.65858 -404.65858 -4.0145413e-06 1.6751735e-05 7.5364718e-06 -3.6331831e-05 -404.65858 0 Loop time of 21.8662 on 1 procs for 1006 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.651278738 -404.658584653 -404.658584653 Force two-norm initial, final = 1.46329 6.37701e-08 Force max component initial, final = 1.34287 3.10511e-08 Final line search alpha, max atom move = 1 3.10511e-08 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.33 | 18.33 | 18.33 | 0.0 | 83.83 Neigh | 1.4986 | 1.4986 | 1.4986 | 0.0 | 6.85 Comm | 0.74652 | 0.74652 | 0.74652 | 0.0 | 3.41 Output | 0.00050235 | 0.00050235 | 0.00050235 | 0.0 | 0.00 Modify | 0.0023675 | 0.0023675 | 0.0023675 | 0.0 | 0.01 Other | | 1.288 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43360 ave 43360 max 43360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43360 Ave neighs/atom = 373.793 Neighbor list builds = 195 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 : 257364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257364 -404.8166 -404.8166 -308.54153 326.51665 238.26169 -1490.4029 -404.8166 0 257400 -404.82274 -404.82274 36.582606 -62.309875 197.80757 -25.749874 -404.82274 0 257500 -404.82328 -404.82328 -5.219335 -22.676692 -28.293613 35.312301 -404.82328 0 257600 -404.82332 -404.82332 -2.9450684 -5.1484539 -3.8744983 0.18774707 -404.82332 0 257700 -404.82332 -404.82332 -1.4537005 -0.94035082 -0.17216474 -3.2485861 -404.82332 0 257800 -404.82332 -404.82332 0.32221909 0.62012674 0.30425549 0.04227506 -404.82332 0 257900 -404.82332 -404.82332 -0.035337619 -0.046820833 -0.0037138645 -0.055478159 -404.82332 0 257915 -404.82332 -404.82332 -0.0076590686 -0.064484089 -0.028088899 0.069595782 -404.82332 0 Loop time of 12.1975 on 1 procs for 551 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 = -404.81660337 -404.823321727 -404.823321727 Force two-norm initial, final = 1.38112 0.000127214 Force max component initial, final = 1.27311 5.9463e-05 Final line search alpha, max atom move = 1 5.9463e-05 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.039 | 10.039 | 10.039 | 0.0 | 82.30 Neigh | 1.1741 | 1.1741 | 1.1741 | 0.0 | 9.63 Comm | 0.38867 | 0.38867 | 0.38867 | 0.0 | 3.19 Output | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 0.00 Modify | 0.0013163 | 0.0013163 | 0.0013163 | 0.0 | 0.01 Other | | 0.5945 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43372 ave 43372 max 43372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43372 Ave neighs/atom = 373.897 Neighbor list builds = 130 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 257915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 257915 -404.96594 -404.96594 -280.35382 179.35152 304.04236 -1324.4553 -404.96594 0 258000 -404.97129 -404.97129 -20.437409 -5.6168964 -7.1053017 -48.590028 -404.97129 0 258100 -404.97137 -404.97137 -3.7400162 0.96906911 -10.434653 -1.7544648 -404.97137 0 258200 -404.97137 -404.97137 0.10270285 3.5043128 -3.0506249 -0.14557929 -404.97137 0 258300 -404.97137 -404.97137 -0.50876409 -1.2835352 0.47353543 -0.71629249 -404.97137 0 258400 -404.97137 -404.97137 -0.21959352 -0.046262789 -0.72145769 0.10893992 -404.97137 0 258500 -404.97137 -404.97137 0.048938732 0.14161231 0.091078436 -0.085874552 -404.97137 0 258600 -404.97137 -404.97137 -0.0058409509 -0.001482537 0.0051666174 -0.021206933 -404.97137 0 258700 -404.97137 -404.97137 0.10554773 -0.7167863 0.92227859 0.11115089 -404.97137 0 258800 -404.97137 -404.97137 0.075215124 -0.0073516466 0.14407748 0.088919536 -404.97137 0 258900 -404.97137 -404.97137 0.048039957 0.038445936 0.044116113 0.061557821 -404.97137 0 259000 -404.97137 -404.97137 0.0025100188 0.0019716064 0.0036100759 0.001948374 -404.97137 0 259100 -404.97137 -404.97137 1.478731e-06 1.104463e-06 1.1389601e-06 2.1927699e-06 -404.97137 0 259104 -404.97137 -404.97137 2.2692051e-07 7.866031e-06 -6.4078612e-06 -7.7740827e-07 -404.97137 0 Loop time of 24.6922 on 1 procs for 1189 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.965943083 -404.971374273 -404.971374273 Force two-norm initial, final = 1.22674 9.32069e-09 Force max component initial, final = 1.13105 6.71482e-09 Final line search alpha, max atom move = 1 6.71482e-09 Iterations, force evaluations = 1189 2377 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.684 | 21.684 | 21.684 | 0.0 | 87.82 Neigh | 0.91079 | 0.91079 | 0.91079 | 0.0 | 3.69 Comm | 0.54276 | 0.54276 | 0.54276 | 0.0 | 2.20 Output | 0.00058746 | 0.00058746 | 0.00058746 | 0.0 | 0.00 Modify | 0.0027649 | 0.0027649 | 0.0027649 | 0.0 | 0.01 Other | | 1.551 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43368 ave 43368 max 43368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43368 Ave neighs/atom = 373.862 Neighbor list builds = 104 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 : 259104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259104 -405.08953 -405.08953 -232.60287 25.914942 361.93269 -1085.6562 -405.08953 0 259200 -405.09322 -405.09322 -8.9132198 -5.4118438 -27.133047 5.8052314 -405.09322 0 259300 -405.09325 -405.09325 6.1762299 9.5232086 -0.96102651 9.9665077 -405.09325 0 259400 -405.09325 -405.09325 -5.3789173 -9.7526439 -4.3297406 -2.0543674 -405.09325 0 259500 -405.09325 -405.09325 -0.60640449 -1.279007 -1.2445254 0.70431889 -405.09325 0 259600 -405.09325 -405.09325 0.53777913 1.2193131 0.32964023 0.064384102 -405.09325 0 259700 -405.09325 -405.09325 -0.11645771 -0.10130807 -0.0077494462 -0.24031561 -405.09325 0 259800 -405.09325 -405.09325 0.19926664 0.29028175 0.13346067 0.17405748 -405.09325 0 259900 -405.09325 -405.09325 0.0094829507 0.019599317 0.023503195 -0.01465366 -405.09325 0 259946 -405.09325 -405.09325 0.005185495 -0.006982202 -0.014958426 0.037497113 -405.09325 0 Loop time of 17.8365 on 1 procs for 842 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.08953119 -405.093250667 -405.093250667 Force two-norm initial, final = 1.02305 4.14865e-05 Force max component initial, final = 0.926903 3.20203e-05 Final line search alpha, max atom move = 1 3.20203e-05 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.414 | 15.414 | 15.414 | 0.0 | 86.42 Neigh | 0.93498 | 0.93498 | 0.93498 | 0.0 | 5.24 Comm | 0.52709 | 0.52709 | 0.52709 | 0.0 | 2.96 Output | 0.00034881 | 0.00034881 | 0.00034881 | 0.0 | 0.00 Modify | 0.00191 | 0.00191 | 0.00191 | 0.0 | 0.01 Other | | 0.9577 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6991 ave 6991 max 6991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 Neighbor list builds = 115 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 : 259946 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 259946 -405.17955 -405.17955 -175.3299 -183.42917 415.99033 -758.55086 -405.17955 0 260000 -405.18141 -405.18141 -88.668831 -44.902578 -219.68741 -1.4165073 -405.18141 0 260100 -405.18153 -405.18153 -2.8780447 -5.0392529 5.0370127 -8.6318938 -405.18153 0 260200 -405.18153 -405.18153 -2.370207 -0.38441907 1.2147976 -7.9409995 -405.18153 0 260300 -405.18153 -405.18153 2.4744727 2.2149205 5.7407228 -0.53222508 -405.18153 0 260400 -405.18153 -405.18153 -0.069258962 -1.2606429 0.73642315 0.31644282 -405.18153 0 260500 -405.18153 -405.18153 -0.060483596 1.0128239 -0.30927454 -0.88500016 -405.18153 0 260600 -405.18153 -405.18153 -0.035987296 -0.021743861 -0.066841617 -0.019376409 -405.18153 0 260700 -405.18153 -405.18153 2.4322693e-06 0.00039521412 -0.00033554983 -5.236748e-05 -405.18153 0 260793 -405.18153 -405.18153 1.8378874e-08 9.3291112e-08 1.0252614e-07 -1.4068063e-07 -405.18153 0 Loop time of 18.1063 on 1 procs for 847 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.179553465 -405.181532854 -405.181532854 Force two-norm initial, final = 0.786275 2.58925e-10 Force max component initial, final = 0.647505 1.20103e-10 Final line search alpha, max atom move = 1 1.20103e-10 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.742 | 15.742 | 15.742 | 0.0 | 86.94 Neigh | 1.0606 | 1.0606 | 1.0606 | 0.0 | 5.86 Comm | 0.5018 | 0.5018 | 0.5018 | 0.0 | 2.77 Output | 0.0003922 | 0.0003922 | 0.0003922 | 0.0 | 0.00 Modify | 0.0019369 | 0.0019369 | 0.0019369 | 0.0 | 0.01 Other | | 0.7999 | | | 4.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43408 ave 43408 max 43408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43408 Ave neighs/atom = 374.207 Neighbor list builds = 124 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 260793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 260793 -405.23118 -405.23118 -81.709731 -337.4806 492.82466 -400.47326 -405.23118 0 260800 -405.23166 -405.23166 36.625192 24.784874 50.421467 34.669236 -405.23166 0 260900 -405.23187 -405.23187 2.7884527 8.196505 -2.4164644 2.5853176 -405.23187 0 261000 -405.23187 -405.23187 4.3631794 5.6115387 2.9537114 4.5242882 -405.23187 0 261100 -405.23187 -405.23187 -1.9148625 -1.4884784 -0.46863286 -3.7874762 -405.23187 0 261200 -405.23188 -405.23188 2.361372 2.5753758 -0.25084782 4.7595879 -405.23188 0 261300 -405.23188 -405.23188 0.29730478 0.42879935 0.016159146 0.44695585 -405.23188 0 261400 -405.23188 -405.23188 -0.16544731 -0.2044912 -0.10413388 -0.18771685 -405.23188 0 261500 -405.23188 -405.23188 -0.0050644711 0.00090123702 -0.010457362 -0.0056372885 -405.23188 0 261600 -405.23188 -405.23188 1.2867669e-05 2.0161035e-05 4.6757487e-06 1.3766224e-05 -405.23188 0 261656 -405.23188 -405.23188 1.7721426e-05 -1.1252378e-05 1.2635468e-05 5.1781189e-05 -405.23188 0 Loop time of 17.8194 on 1 procs for 863 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.231182164 -405.231875288 -405.231875288 Force two-norm initial, final = 0.626677 4.67037e-08 Force max component initial, final = 0.420619 4.41983e-08 Final line search alpha, max atom move = 1 4.41983e-08 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.737 | 15.737 | 15.737 | 0.0 | 88.31 Neigh | 0.43525 | 0.43525 | 0.43525 | 0.0 | 2.44 Comm | 0.39002 | 0.39002 | 0.39002 | 0.0 | 2.19 Output | 0.00043058 | 0.00043058 | 0.00043058 | 0.0 | 0.00 Modify | 0.0019758 | 0.0019758 | 0.0019758 | 0.0 | 0.01 Other | | 1.255 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43410 ave 43410 max 43410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43410 Ave neighs/atom = 374.224 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 261656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 261656 -405.24445 -405.24445 -15.370408 -475.5356 532.12034 -102.69597 -405.24445 0 261700 -405.24462 -405.24462 -2.8251919 -11.326985 2.6676027 0.18380684 -405.24462 0 261800 -405.24462 -405.24462 -2.5879642 -6.1352814 -2.8623757 1.2337644 -405.24462 0 261900 -405.24462 -405.24462 -0.71597653 -0.57024514 -0.84159626 -0.73608819 -405.24462 0 262000 -405.24462 -405.24462 0.0064390094 0.026842993 -0.019260772 0.011734807 -405.24462 0 262100 -405.24462 -405.24462 0.087851818 0.14154667 0.056479021 0.065529757 -405.24462 0 262185 -405.24462 -405.24462 -0.006896889 -0.0069033995 0.030307892 -0.04409516 -405.24462 0 Loop time of 10.8321 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 = -405.244451032 -405.244622832 -405.244622832 Force two-norm initial, final = 0.616551 4.95513e-05 Force max component initial, final = 0.454123 3.76327e-05 Final line search alpha, max atom move = 1 3.76327e-05 Iterations, force evaluations = 529 1061 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6964 | 9.6964 | 9.6964 | 0.0 | 89.51 Neigh | 0.14324 | 0.14324 | 0.14324 | 0.0 | 1.32 Comm | 0.31463 | 0.31463 | 0.31463 | 0.0 | 2.90 Output | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.00 Modify | 0.0012448 | 0.0012448 | 0.0012448 | 0.0 | 0.01 Other | | 0.6764 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43400 ave 43400 max 43400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43400 Ave neighs/atom = 374.138 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 : 262185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 262185 -405.22436 -405.22436 48.811255 -590.82031 549.82335 187.43072 -405.22436 0 262200 -405.22469 -405.22469 -12.894802 17.699427 -62.170165 5.7863321 -405.22469 0 262300 -405.22471 -405.22471 -0.19428879 0.11570175 -1.7363596 1.0377915 -405.22471 0 262400 -405.22471 -405.22471 -0.27461694 -0.82979802 2.7140594 -2.7081121 -405.22471 0 262500 -405.22471 -405.22471 0.25354846 -0.057224391 0.85821528 -0.040345519 -405.22471 0 262600 -405.22471 -405.22471 0.26307115 0.24342409 0.13020277 0.4155866 -405.22471 0 262700 -405.22471 -405.22471 0.027597438 0.028367743 0.016330954 0.038093618 -405.22471 0 262800 -405.22471 -405.22471 -0.01535379 -0.0022431141 -0.017390991 -0.026427266 -405.22471 0 262900 -405.22471 -405.22471 -0.00090387501 0.008489582 -0.0092877737 -0.0019134333 -405.22471 0 263000 -405.22471 -405.22471 -2.9668199e-08 2.7367897e-07 -3.5619803e-07 -6.4855359e-09 -405.22471 0 263100 -405.22471 -405.22471 4.4298843e-09 2.37681e-09 3.6881364e-09 7.2247066e-09 -405.22471 0 263111 -405.22471 -405.22471 -3.0488504e-09 2.032145e-09 -2.8501702e-09 -8.3285258e-09 -405.22471 0 Loop time of 18.6454 on 1 procs for 926 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.224355479 -405.22470794 -405.22470794 Force two-norm initial, final = 0.7094 1.07832e-11 Force max component initial, final = 0.504212 7.10833e-12 Final line search alpha, max atom move = 1 7.10833e-12 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.725 | 16.725 | 16.725 | 0.0 | 89.70 Neigh | 0.28503 | 0.28503 | 0.28503 | 0.0 | 1.53 Comm | 0.45724 | 0.45724 | 0.45724 | 0.0 | 2.45 Output | 0.020843 | 0.020843 | 0.020843 | 0.0 | 0.11 Modify | 0.0021725 | 0.0021725 | 0.0021725 | 0.0 | 0.01 Other | | 1.155 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43395 ave 43395 max 43395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43395 Ave neighs/atom = 374.095 Neighbor list builds = 32 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 263111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263111 -405.17161 -405.17161 99.677882 5.1314344 -159.15857 453.06078 -405.17161 0 263200 -405.17231 -405.17231 -3.9602068 -10.35259 -13.345665 11.817635 -405.17231 0 263300 -405.17231 -405.17231 0.95657287 0.15972774 4.4957862 -1.7857953 -405.17231 0 263400 -405.17231 -405.17231 0.84211282 1.3961623 0.12392678 1.0062494 -405.17231 0 263500 -405.17231 -405.17231 0.02189821 0.027972 -0.0014933636 0.039215993 -405.17231 0 263600 -405.17231 -405.17231 0.033452966 0.022673937 0.033089963 0.044594997 -405.17231 0 263659 -405.17231 -405.17231 -0.013158548 -0.024090902 -0.010876285 -0.0045084574 -405.17231 0 Loop time of 11.4007 on 1 procs for 548 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.171613476 -405.172314862 -405.172314862 Force two-norm initial, final = 0.431055 3.71094e-05 Force max component initial, final = 0.386703 2.05641e-05 Final line search alpha, max atom move = 1 2.05641e-05 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.194 | 10.194 | 10.194 | 0.0 | 89.41 Neigh | 0.43532 | 0.43532 | 0.43532 | 0.0 | 3.82 Comm | 0.31908 | 0.31908 | 0.31908 | 0.0 | 2.80 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.00 Modify | 0.0012269 | 0.0012269 | 0.0012269 | 0.0 | 0.01 Other | | 0.4512 | | | 3.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43395 ave 43395 max 43395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43395 Ave neighs/atom = 374.095 Neighbor list builds = 54 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 263659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 263659 -405.11702 -405.11702 98.851507 -674.28872 493.80303 477.04021 -405.11702 0 263700 -405.11791 -405.11791 28.01532 38.816809 22.659606 22.569545 -405.11791 0 263800 -405.11795 -405.11795 -3.9919361 -5.0707671 -3.1751039 -3.7299372 -405.11795 0 263900 -405.11795 -405.11795 0.12907373 1.2725027 0.26237103 -1.1476525 -405.11795 0 264000 -405.11795 -405.11795 0.28539301 1.3131294 -0.18737176 -0.26957862 -405.11795 0 264100 -405.11795 -405.11795 -0.38301344 -0.92099716 -0.28119481 0.053151641 -405.11795 0 264200 -405.11795 -405.11795 -0.0036694545 0.0065586477 -0.052658612 0.035091601 -405.11795 0 264300 -405.11795 -405.11795 -0.0043602408 -0.0041396903 0.0016496845 -0.010590717 -405.11795 0 264357 -405.11795 -405.11795 -0.00015988559 0.00018852894 0.00048313508 -0.0011513208 -405.11795 0 Loop time of 14.6372 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 = -405.117021444 -405.117950686 -405.117950686 Force two-norm initial, final = 0.833576 1.81933e-06 Force max component initial, final = 0.575577 9.82682e-07 Final line search alpha, max atom move = 1 9.82682e-07 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.903 | 12.903 | 12.903 | 0.0 | 88.15 Neigh | 0.56206 | 0.56206 | 0.56206 | 0.0 | 3.84 Comm | 0.33787 | 0.33787 | 0.33787 | 0.0 | 2.31 Output | 0.00032425 | 0.00032425 | 0.00032425 | 0.0 | 0.00 Modify | 0.022077 | 0.022077 | 0.022077 | 0.0 | 0.15 Other | | 0.8121 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 78 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 264357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 264357 -405.04812 -405.04812 124.32802 -698.02198 464.77161 606.23442 -405.04812 0 264400 -405.04941 -405.04941 10.641185 28.774488 -14.82035 17.969419 -405.04941 0 264500 -405.04948 -405.04948 7.1182139 13.331736 8.1945468 -0.17164155 -405.04948 0 264600 -405.04948 -405.04948 1.9736332 -0.49029561 3.6341816 2.7770137 -405.04948 0 264700 -405.04948 -405.04948 -0.27328684 1.9860362 -1.6332908 -1.1726059 -405.04948 0 264800 -405.04948 -405.04948 0.33415962 0.52214933 0.21944474 0.2608848 -405.04948 0 264900 -405.04948 -405.04948 0.15740656 0.72122388 0.097728692 -0.3467329 -405.04948 0 265000 -405.04948 -405.04948 0.0068736881 -0.16593882 0.37757264 -0.19101276 -405.04948 0 265100 -405.04948 -405.04948 -0.00061981872 0.0046890146 -0.0066892118 0.00014074111 -405.04948 0 265200 -405.04948 -405.04948 -4.3621931e-05 -6.8846416e-05 -0.00023101904 0.00016899966 -405.04948 0 265300 -405.04948 -405.04948 -2.875903e-06 -2.7134711e-06 -2.8307537e-06 -3.0834841e-06 -405.04948 0 265380 -405.04948 -405.04948 2.1794065e-08 2.7077506e-08 1.1193696e-08 2.7110993e-08 -405.04948 0 Loop time of 20.9559 on 1 procs for 1023 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.048123751 -405.04948459 -405.04948459 Force two-norm initial, final = 0.900934 4.98823e-11 Force max component initial, final = 0.595882 2.31412e-11 Final line search alpha, max atom move = 1 2.31412e-11 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.547 | 18.547 | 18.547 | 0.0 | 88.50 Neigh | 0.66671 | 0.66671 | 0.66671 | 0.0 | 3.18 Comm | 0.45762 | 0.45762 | 0.45762 | 0.0 | 2.18 Output | 0.00047684 | 0.00047684 | 0.00047684 | 0.0 | 0.00 Modify | 0.0023239 | 0.0023239 | 0.0023239 | 0.0 | 0.01 Other | | 1.282 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43390 ave 43390 max 43390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43390 Ave neighs/atom = 374.052 Neighbor list builds = 78 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 265380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 265380 -404.97461 -404.97461 141.44895 -654.72243 424.316 654.75328 -404.97461 0 265400 -404.97593 -404.97593 55.488027 69.23839 123.12686 -25.901167 -404.97593 0 265500 -404.97608 -404.97608 -4.8690785 3.5177828 -14.221096 -3.9039222 -404.97608 0 265600 -404.97609 -404.97609 -0.59260832 0.10604385 -1.4670898 -0.41677899 -404.97609 0 265700 -404.97609 -404.97609 -2.2599292 -1.6003011 -2.4519299 -2.7275565 -404.97609 0 265800 -404.97609 -404.97609 -0.34345416 -0.56972446 -0.042500168 -0.41813786 -404.97609 0 265900 -404.97609 -404.97609 -0.023871017 -0.090745192 -0.050402601 0.069534742 -404.97609 0 266000 -404.97609 -404.97609 0.045512767 0.073092999 0.062096942 0.0013483605 -404.97609 0 266100 -404.97609 -404.97609 -0.0076312769 -0.0061277055 -0.010127935 -0.0066381899 -404.97609 0 266122 -404.97609 -404.97609 0.01518577 0.017259221 0.0088640711 0.019434017 -404.97609 0 Loop time of 15.243 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 = -404.974613434 -404.976092101 -404.976092101 Force two-norm initial, final = 0.889999 2.35025e-05 Force max component initial, final = 0.559006 1.65903e-05 Final line search alpha, max atom move = 1 1.65903e-05 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.402 | 13.402 | 13.402 | 0.0 | 87.93 Neigh | 0.49935 | 0.49935 | 0.49935 | 0.0 | 3.28 Comm | 0.40869 | 0.40869 | 0.40869 | 0.0 | 2.68 Output | 0.0004096 | 0.0004096 | 0.0004096 | 0.0 | 0.00 Modify | 0.0016799 | 0.0016799 | 0.0016799 | 0.0 | 0.01 Other | | 0.9304 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43386 ave 43386 max 43386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43386 Ave neighs/atom = 374.017 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 266122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266122 -404.90458 -404.90458 145.45163 -588.56753 368.07293 656.84948 -404.90458 0 266200 -404.90589 -404.90589 -6.1080018 -33.669576 27.19153 -11.845959 -404.90589 0 266300 -404.90591 -404.90591 -2.1456313 -4.5609126 1.8380557 -3.714037 -404.90591 0 266400 -404.90592 -404.90592 0.49451215 1.0613681 0.72242472 -0.30025633 -404.90592 0 266500 -404.90592 -404.90592 -0.067173141 -1.9876144 0.98383225 0.80226275 -404.90592 0 266600 -404.90592 -404.90592 0.038456474 0.03949259 0.034573607 0.041303226 -404.90592 0 266700 -404.90592 -404.90592 0.032039094 0.028799949 0.025589937 0.041727395 -404.90592 0 266800 -404.90592 -404.90592 0.00014172044 -0.0031933557 -0.0021406664 0.0057591833 -404.90592 0 266804 -404.90592 -404.90592 -0.0037025086 4.0243681e-05 -0.0041578021 -0.0069899675 -404.90592 0 Loop time of 14.1794 on 1 procs for 682 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.904578124 -404.905915933 -404.905915933 Force two-norm initial, final = 0.836038 6.96078e-06 Force max component initial, final = 0.560859 5.96786e-06 Final line search alpha, max atom move = 1 5.96786e-06 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.387 | 12.387 | 12.387 | 0.0 | 87.36 Neigh | 0.51633 | 0.51633 | 0.51633 | 0.0 | 3.64 Comm | 0.44974 | 0.44974 | 0.44974 | 0.0 | 3.17 Output | 0.0003407 | 0.0003407 | 0.0003407 | 0.0 | 0.00 Modify | 0.0015068 | 0.0015068 | 0.0015068 | 0.0 | 0.01 Other | | 0.8241 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43390 ave 43390 max 43390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43390 Ave neighs/atom = 374.052 Neighbor list builds = 69 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 : 266804 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 266804 -404.84436 -404.84436 109.06452 -495.19733 270.09302 552.29788 -404.84436 0 266900 -404.84531 -404.84531 2.1712806 14.601304 -1.845013 -6.242449 -404.84531 0 267000 -404.84532 -404.84532 0.075816997 -8.5987114 3.3964232 5.4297392 -404.84532 0 267100 -404.84532 -404.84532 0.39541031 0.10908558 0.76222253 0.31492284 -404.84532 0 267200 -404.84532 -404.84532 -0.38005572 -0.4009676 -0.018552784 -0.72064679 -404.84532 0 267300 -404.84532 -404.84532 -0.0080165375 -0.025936711 0.017012623 -0.015125524 -404.84532 0 267400 -404.84532 -404.84532 0.0023923037 0.006488917 0.0014862781 -0.00079828407 -404.84532 0 267419 -404.84532 -404.84532 -9.720841e-05 0.0011277956 -0.017336171 0.015916751 -404.84532 0 Loop time of 13.0022 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 = -404.844360225 -404.845319445 -404.845319445 Force two-norm initial, final = 0.691874 2.23158e-05 Force max component initial, final = 0.47164 1.48038e-05 Final line search alpha, max atom move = 1 1.48038e-05 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.268 | 11.268 | 11.268 | 0.0 | 86.66 Neigh | 0.71298 | 0.71298 | 0.71298 | 0.0 | 5.48 Comm | 0.39332 | 0.39332 | 0.39332 | 0.0 | 3.03 Output | 0.00030422 | 0.00030422 | 0.00030422 | 0.0 | 0.00 Modify | 0.0013757 | 0.0013757 | 0.0013757 | 0.0 | 0.01 Other | | 0.6267 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43410 ave 43410 max 43410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43410 Ave neighs/atom = 374.224 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 : 267419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 267419 -404.79859 -404.79859 93.768541 -352.45493 199.25154 434.50902 -404.79859 0 267500 -404.79914 -404.79914 12.851182 20.883328 1.4909566 16.179262 -404.79914 0 267600 -404.79915 -404.79915 -2.0271007 -2.5775567 -1.7670762 -1.7366692 -404.79915 0 267700 -404.79915 -404.79915 -1.297679 -1.5855439 -2.4983635 0.19087048 -404.79915 0 267800 -404.79915 -404.79915 0.1423299 -0.48037779 -0.021776364 0.92914386 -404.79915 0 267900 -404.79915 -404.79915 -0.89453586 -0.92639976 -0.055511462 -1.7016963 -404.79915 0 268000 -404.79915 -404.79915 -0.097136175 0.04097092 -0.088467397 -0.24391205 -404.79915 0 268100 -404.79915 -404.79915 -0.0065788208 0.015748733 -0.034387146 -0.0010980497 -404.79915 0 268200 -404.79915 -404.79915 0.0016142244 0.0024387136 -0.0016587699 0.0040627295 -404.79915 0 268256 -404.79915 -404.79915 0.00072551372 -0.00035497941 0.0027349273 -0.00020340675 -404.79915 0 Loop time of 17.1067 on 1 procs for 837 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.798585221 -404.799150044 -404.799150044 Force two-norm initial, final = 0.521009 2.81169e-06 Force max component initial, final = 0.371087 2.3357e-06 Final line search alpha, max atom move = 1 2.3357e-06 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.39 | 15.39 | 15.39 | 0.0 | 89.96 Neigh | 0.29831 | 0.29831 | 0.29831 | 0.0 | 1.74 Comm | 0.30491 | 0.30491 | 0.30491 | 0.0 | 1.78 Output | 0.00042939 | 0.00042939 | 0.00042939 | 0.0 | 0.00 Modify | 0.042735 | 0.042735 | 0.042735 | 0.0 | 0.25 Other | | 1.07 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43382 ave 43382 max 43382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43382 Ave neighs/atom = 373.983 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 268256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268256 -404.77023 -404.77023 66.658109 -201.20718 123.26092 277.92059 -404.77023 0 268300 -404.77044 -404.77044 -24.713836 -40.30738 -34.643482 0.80935548 -404.77044 0 268400 -404.77045 -404.77045 -0.10445212 1.3353146 -1.5480667 -0.10060425 -404.77045 0 268500 -404.77045 -404.77045 -0.1753817 -0.89688777 -0.4846718 0.85541448 -404.77045 0 268600 -404.77045 -404.77045 -0.033763365 -0.022389941 -0.077230577 -0.001669578 -404.77045 0 268610 -404.77045 -404.77045 0.10566811 0.15424638 0.17366183 -0.010903879 -404.77045 0 Loop time of 7.36563 on 1 procs for 354 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 = -404.770229059 -404.770449809 -404.770449809 Force two-norm initial, final = 0.320043 0.000199738 Force max component initial, final = 0.237374 0.000148326 Final line search alpha, max atom move = 1 0.000148326 Iterations, force evaluations = 354 708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4466 | 6.4466 | 6.4466 | 0.0 | 87.52 Neigh | 0.27213 | 0.27213 | 0.27213 | 0.0 | 3.69 Comm | 0.21198 | 0.21198 | 0.21198 | 0.0 | 2.88 Output | 0.00019598 | 0.00019598 | 0.00019598 | 0.0 | 0.00 Modify | 0.00080943 | 0.00080943 | 0.00080943 | 0.0 | 0.01 Other | | 0.434 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43406 ave 43406 max 43406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43406 Ave neighs/atom = 374.19 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 : 268610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 268610 -404.76112 -404.76112 14.180651 -62.043557 26.542153 78.043358 -404.76112 0 268700 -404.76115 -404.76115 0.75725342 4.6873131 2.0364998 -4.4520527 -404.76115 0 268800 -404.76115 -404.76115 -1.5980442 -2.2099217 -1.5008128 -1.0833982 -404.76115 0 268900 -404.76115 -404.76115 0.26409916 -0.82290705 -0.30108314 1.9162877 -404.76115 0 269000 -404.76115 -404.76115 -0.044427752 -0.019020685 -0.12184341 0.007580841 -404.76115 0 269100 -404.76115 -404.76115 -0.0015104225 0.006193355 0.013885192 -0.024609815 -404.76115 0 269200 -404.76115 -404.76115 0.0046027003 -0.017993806 -0.0010362667 0.032838174 -404.76115 0 269300 -404.76115 -404.76115 -0.0023544888 -0.00074972008 0.0025301939 -0.0088439403 -404.76115 0 269400 -404.76115 -404.76115 8.4466706e-08 -8.0953205e-08 9.7121299e-08 2.3723202e-07 -404.76115 0 269500 -404.76115 -404.76115 -1.0318738e-09 4.7252825e-09 5.3191378e-09 -1.3140042e-08 -404.76115 0 269592 -404.76115 -404.76115 -6.8024136e-09 -1.0914726e-08 -3.8352667e-11 -9.4541618e-09 -404.76115 0 Loop time of 19.6708 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 = -404.761122662 -404.761149701 -404.761149701 Force two-norm initial, final = 0.0919437 2.02341e-11 Force max component initial, final = 0.0666609 9.32318e-12 Final line search alpha, max atom move = 1 9.32318e-12 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.038 | 18.038 | 18.038 | 0.0 | 91.70 Neigh | 0.077842 | 0.077842 | 0.077842 | 0.0 | 0.40 Comm | 0.47227 | 0.47227 | 0.47227 | 0.0 | 2.40 Output | 0.00042009 | 0.00042009 | 0.00042009 | 0.0 | 0.00 Modify | 0.0021791 | 0.0021791 | 0.0021791 | 0.0 | 0.01 Other | | 1.081 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 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 : 269592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 269592 -404.77198 -404.77198 -15.649549 94.762235 -51.704036 -90.006845 -404.77198 0 269600 -404.77201 -404.77201 -2.2573072 7.9050401 -16.619625 1.9426633 -404.77201 0 269700 -404.77202 -404.77202 1.2160454 -1.8951635 0.18600423 5.3572955 -404.77202 0 269800 -404.77202 -404.77202 0.053277866 0.48926301 2.1659913 -2.4954207 -404.77202 0 269900 -404.77202 -404.77202 1.5304218 0.88628294 -0.3587539 4.0637363 -404.77202 0 270000 -404.77202 -404.77202 -0.22114021 -0.034419081 -0.15380168 -0.47519987 -404.77202 0 270100 -404.77202 -404.77202 -0.006594546 -0.060997799 -0.014799409 0.056013571 -404.77202 0 270200 -404.77202 -404.77202 -0.032267712 -0.030205585 0.00081798812 -0.067415541 -404.77202 0 270300 -404.77202 -404.77202 0.0051493016 0.0082744243 0.0079258992 -0.00075241867 -404.77202 0 270400 -404.77202 -404.77202 6.9337416e-05 2.1844615e-05 0.00011857763 6.7590001e-05 -404.77202 0 270500 -404.77202 -404.77202 -1.0197326e-06 -9.790343e-07 -8.4954581e-07 -1.2306178e-06 -404.77202 0 270600 -404.77202 -404.77202 -8.4064658e-09 -1.0561784e-09 -6.0357843e-09 -1.8127435e-08 -404.77202 0 270617 -404.77202 -404.77202 -3.3217462e-10 1.9256283e-10 8.6752198e-10 -2.0566087e-09 -404.77202 0 Loop time of 20.542 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 = -404.771981449 -404.772021767 -404.772021767 Force two-norm initial, final = 0.124367 3.1445e-12 Force max component initial, final = 0.0809423 1.7567e-12 Final line search alpha, max atom move = 1 1.7567e-12 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.812 | 18.812 | 18.812 | 0.0 | 91.58 Neigh | 0.057698 | 0.057698 | 0.057698 | 0.0 | 0.28 Comm | 0.55372 | 0.55372 | 0.55372 | 0.0 | 2.70 Output | 0.00057983 | 0.00057983 | 0.00057983 | 0.0 | 0.00 Modify | 0.0023253 | 0.0023253 | 0.0023253 | 0.0 | 0.01 Other | | 1.115 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43442 ave 43442 max 43442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43442 Ave neighs/atom = 374.5 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 : 270617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 270617 -404.80204 -404.80204 -61.852005 219.86051 -124.78359 -280.63293 -404.80204 0 270700 -404.80228 -404.80228 4.984006 8.8151114 4.4512199 1.6856868 -404.80228 0 270800 -404.80229 -404.80229 0.39414869 3.2257251 0.32157342 -2.3648524 -404.80229 0 270900 -404.80229 -404.80229 0.51201693 -0.078068602 1.3153346 0.29878478 -404.80229 0 271000 -404.80229 -404.80229 0.093774346 1.5104705 -0.17583365 -1.0533138 -404.80229 0 271100 -404.80229 -404.80229 0.02075361 0.088520423 -0.040838553 0.014578961 -404.80229 0 271200 -404.80229 -404.80229 0.041967418 0.022984046 -0.012681676 0.11559988 -404.80229 0 271300 -404.80229 -404.80229 0.023251141 0.030123074 0.017498888 0.02213146 -404.80229 0 271390 -404.80229 -404.80229 -0.0092520855 0.0047331364 -0.024745669 -0.0077437241 -404.80229 0 Loop time of 15.8398 on 1 procs for 773 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.802037667 -404.802289664 -404.802289664 Force two-norm initial, final = 0.332277 2.27815e-05 Force max component initial, final = 0.239703 2.11366e-05 Final line search alpha, max atom move = 1 2.11366e-05 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.135 | 14.135 | 14.135 | 0.0 | 89.24 Neigh | 0.41488 | 0.41488 | 0.41488 | 0.0 | 2.62 Comm | 0.32448 | 0.32448 | 0.32448 | 0.0 | 2.05 Output | 0.00034976 | 0.00034976 | 0.00034976 | 0.0 | 0.00 Modify | 0.0018101 | 0.0018101 | 0.0018101 | 0.0 | 0.01 Other | | 0.9629 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43456 ave 43456 max 43456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43456 Ave neighs/atom = 374.621 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 271390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 271390 -404.84937 -404.84937 -97.816644 355.34182 -209.9417 -438.85005 -404.84937 0 271400 -404.84981 -404.84981 22.450382 209.21068 -19.631356 -122.22818 -404.84981 0 271500 -404.84997 -404.84997 4.3201482 21.204826 0.86041382 -9.1047953 -404.84997 0 271600 -404.84998 -404.84998 0.73611223 -0.85880671 -0.020285965 3.0874294 -404.84998 0 271700 -404.84998 -404.84998 0.0071265551 0.19626588 -0.81334959 0.63846338 -404.84998 0 271800 -404.84998 -404.84998 -0.12385639 -0.64594827 -0.29966008 0.57403918 -404.84998 0 271900 -404.84998 -404.84998 -0.048347257 0.013244458 -0.0014675616 -0.15681867 -404.84998 0 272000 -404.84998 -404.84998 0.088687477 0.16796293 0.052410547 0.045688954 -404.84998 0 272100 -404.84998 -404.84998 -0.00043336094 0.0038946935 -0.0047780068 -0.00041676956 -404.84998 0 272200 -404.84998 -404.84998 -6.3938095e-07 -7.2185042e-07 -7.1424598e-07 -4.8204647e-07 -404.84998 0 272285 -404.84998 -404.84998 -7.5316778e-10 9.8340564e-09 2.575314e-09 -1.4668874e-08 -404.84998 0 Loop time of 18.6366 on 1 procs for 895 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.849372217 -404.8499795 -404.8499795 Force two-norm initial, final = 0.528862 2.20723e-11 Force max component initial, final = 0.374825 1.25296e-11 Final line search alpha, max atom move = 1 1.25296e-11 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.149 | 16.149 | 16.149 | 0.0 | 86.65 Neigh | 0.7788 | 0.7788 | 0.7788 | 0.0 | 4.18 Comm | 0.47345 | 0.47345 | 0.47345 | 0.0 | 2.54 Output | 0.00043583 | 0.00043583 | 0.00043583 | 0.0 | 0.00 Modify | 0.022399 | 0.022399 | 0.022399 | 0.0 | 0.12 Other | | 1.213 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43456 ave 43456 max 43456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43456 Ave neighs/atom = 374.621 Neighbor list builds = 93 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 : 272285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 272285 -404.91062 -404.91062 -117.56037 487.01349 -284.1826 -555.51202 -404.91062 0 272300 -404.91142 -404.91142 17.492269 -55.013693 47.514819 59.97568 -404.91142 0 272400 -404.91163 -404.91163 -3.849332 4.8454508 -14.226745 -2.1667015 -404.91163 0 272500 -404.91164 -404.91164 1.3103746 2.1551979 5.2801211 -3.5041952 -404.91164 0 272600 -404.91164 -404.91164 0.59856837 0.59520993 2.5870969 -1.3866018 -404.91164 0 272700 -404.91164 -404.91164 0.047433299 0.35921149 0.5013451 -0.71825669 -404.91164 0 272800 -404.91164 -404.91164 -0.11439203 -0.12333432 -0.085032764 -0.13480901 -404.91164 0 272900 -404.91164 -404.91164 -0.033508191 -0.016196392 0.0017421948 -0.086070374 -404.91164 0 273000 -404.91164 -404.91164 0.019744607 0.030112778 0.023145786 0.0059752577 -404.91164 0 273100 -404.91164 -404.91164 -0.0020162409 -0.0015862777 -0.0028866015 -0.0015758434 -404.91164 0 273200 -404.91164 -404.91164 0.00018012943 0.00039110365 0.00044493427 -0.00029564962 -404.91164 0 273300 -404.91164 -404.91164 2.2275701e-06 -0.00013345541 0.00066857568 -0.00052843756 -404.91164 0 273400 -404.91164 -404.91164 -5.560497e-07 -8.5555445e-07 -1.66607e-06 8.5347536e-07 -404.91164 0 273438 -404.91164 -404.91164 9.8240956e-09 6.1661936e-08 -2.078123e-08 -1.1408419e-08 -404.91164 0 Loop time of 23.7523 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 = -404.910624888 -404.911638443 -404.911638443 Force two-norm initial, final = 0.693717 5.69056e-11 Force max component initial, final = 0.474428 5.26442e-11 Final line search alpha, max atom move = 1 5.26442e-11 Iterations, force evaluations = 1153 2306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.703 | 20.703 | 20.703 | 0.0 | 87.16 Neigh | 0.77608 | 0.77608 | 0.77608 | 0.0 | 3.27 Comm | 0.80302 | 0.80302 | 0.80302 | 0.0 | 3.38 Output | 0.00057173 | 0.00057173 | 0.00057173 | 0.0 | 0.00 Modify | 0.002619 | 0.002619 | 0.002619 | 0.0 | 0.01 Other | | 1.467 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43492 ave 43492 max 43492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43492 Ave neighs/atom = 374.931 Neighbor list builds = 82 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 273438 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 273438 -404.98079 -404.98079 -145.57267 573.83381 -367.03611 -643.51571 -404.98079 0 273500 -404.98208 -404.98208 -4.6877781 -12.989298 0.61869872 -1.6927348 -404.98208 0 273600 -404.98213 -404.98213 -12.11522 -5.5134912 -15.77106 -15.061108 -404.98213 0 273700 -404.98213 -404.98213 0.39947288 2.4664739 2.2273042 -3.4953595 -404.98213 0 273800 -404.98213 -404.98213 0.60083083 0.14865738 0.22105095 1.4327842 -404.98213 0 273900 -404.98213 -404.98213 -0.34578842 -0.66111085 -0.032938594 -0.34331582 -404.98213 0 274000 -404.98213 -404.98213 -0.019523027 -0.027743401 -0.086871229 0.05604555 -404.98213 0 274100 -404.98213 -404.98213 -0.02007693 -0.0092413087 -0.0042519146 -0.046737567 -404.98213 0 274147 -404.98213 -404.98213 0.0051386419 -0.0049078366 -0.0061000294 0.026423792 -404.98213 0 Loop time of 15.2031 on 1 procs for 709 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 = -404.980793122 -404.982132383 -404.982132383 Force two-norm initial, final = 0.819721 2.99914e-05 Force max component initial, final = 0.549529 2.25668e-05 Final line search alpha, max atom move = 1 2.25668e-05 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.063 | 13.063 | 13.063 | 0.0 | 85.92 Neigh | 0.84335 | 0.84335 | 0.84335 | 0.0 | 5.55 Comm | 0.37792 | 0.37792 | 0.37792 | 0.0 | 2.49 Output | 0.0003922 | 0.0003922 | 0.0003922 | 0.0 | 0.00 Modify | 0.017978 | 0.017978 | 0.017978 | 0.0 | 0.12 Other | | 0.9007 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43496 ave 43496 max 43496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43496 Ave neighs/atom = 374.966 Neighbor list builds = 98 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 274147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274147 -405.05348 -405.05348 -124.77497 662.1235 -411.83742 -624.61098 -405.05348 0 274200 -405.05485 -405.05485 -9.7749749 -51.63518 -6.1420748 28.452331 -405.05485 0 274300 -405.05488 -405.05488 -0.43278168 -2.5023678 -0.34106942 1.5450921 -405.05488 0 274400 -405.05488 -405.05488 1.3035973 1.9266646 2.5919328 -0.60780557 -405.05488 0 274500 -405.05488 -405.05488 1.2907213 1.6662942 2.4749484 -0.26907865 -405.05488 0 274600 -405.05488 -405.05488 -0.023235073 0.014508449 -0.13590239 0.051688725 -405.05488 0 274700 -405.05488 -405.05488 -0.0018696381 0.0052023364 -0.0051604866 -0.005650764 -405.05488 0 274774 -405.05488 -405.05488 -0.00046106336 -0.00086187681 -0.0020408334 0.0015195201 -405.05488 0 Loop time of 13.092 on 1 procs for 627 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.053479389 -405.054880405 -405.054880405 Force two-norm initial, final = 0.872155 2.33192e-06 Force max component initial, final = 0.565351 1.74277e-06 Final line search alpha, max atom move = 1 1.74277e-06 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.211 | 11.211 | 11.211 | 0.0 | 85.64 Neigh | 0.41406 | 0.41406 | 0.41406 | 0.0 | 3.16 Comm | 0.37558 | 0.37558 | 0.37558 | 0.0 | 2.87 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.00 Modify | 0.017681 | 0.017681 | 0.017681 | 0.0 | 0.14 Other | | 1.073 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43520 ave 43520 max 43520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43520 Ave neighs/atom = 375.172 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 274774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 274774 -405.12045 -405.12045 -131.96472 670.38551 -456.20493 -610.07474 -405.12045 0 274800 -405.12162 -405.12162 -18.080987 -8.5134526 -16.759979 -28.969529 -405.12162 0 274900 -405.12174 -405.12174 0.16456873 0.76647119 -1.7876712 1.5149062 -405.12174 0 275000 -405.12174 -405.12174 1.1025179 -0.18162812 0.60950219 2.8796796 -405.12174 0 275100 -405.12174 -405.12174 -0.054533223 -0.77626111 1.4474944 -0.834833 -405.12174 0 275200 -405.12174 -405.12174 0.069021225 0.092305301 -0.0058299899 0.12058836 -405.12174 0 275300 -405.12174 -405.12174 -0.52594958 -0.4738406 -0.96283091 -0.14117723 -405.12174 0 275400 -405.12174 -405.12174 -0.061652482 -0.20384059 0.032626268 -0.013743129 -405.12174 0 275402 -405.12174 -405.12174 0.044343186 0.085174634 0.024497989 0.023356934 -405.12174 0 Loop time of 13.0778 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 = -405.120446324 -405.121740219 -405.121740219 Force two-norm initial, final = 0.882445 8.98033e-05 Force max component initial, final = 0.572348 7.26843e-05 Final line search alpha, max atom move = 1 7.26843e-05 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.337 | 11.337 | 11.337 | 0.0 | 86.69 Neigh | 0.56935 | 0.56935 | 0.56935 | 0.0 | 4.35 Comm | 0.41979 | 0.41979 | 0.41979 | 0.0 | 3.21 Output | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.00 Modify | 0.0013568 | 0.0013568 | 0.0013568 | 0.0 | 0.01 Other | | 0.7501 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7236 ave 7236 max 7236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43544 ave 43544 max 43544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43544 Ave neighs/atom = 375.379 Neighbor list builds = 60 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 275402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 275402 -405.17237 -405.17237 -90.818942 646.05196 -481.59383 -436.91495 -405.17237 0 275500 -405.17319 -405.17319 3.7627764 7.1631556 17.28757 -13.162397 -405.17319 0 275600 -405.1732 -405.1732 1.838678 3.2314911 2.4630985 -0.17855561 -405.1732 0 275700 -405.1732 -405.1732 0.41858385 0.1238838 -0.89354098 2.0254087 -405.1732 0 275800 -405.1732 -405.1732 -0.19086697 -0.27646883 -0.5851724 0.28904034 -405.1732 0 275900 -405.1732 -405.1732 0.012335047 0.0089222856 0.005215128 0.022867727 -405.1732 0 276000 -405.1732 -405.1732 0.02110994 0.030715998 0.011848102 0.020765722 -405.1732 0 276052 -405.1732 -405.1732 0.0048208771 -0.0033804259 0.001609219 0.016233838 -405.1732 0 Loop time of 13.4102 on 1 procs for 650 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.172372125 -405.173199633 -405.173199633 Force two-norm initial, final = 0.793132 1.44406e-05 Force max component initial, final = 0.551513 1.38595e-05 Final line search alpha, max atom move = 1 1.38595e-05 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.824 | 11.824 | 11.824 | 0.0 | 88.18 Neigh | 0.46233 | 0.46233 | 0.46233 | 0.0 | 3.45 Comm | 0.42012 | 0.42012 | 0.42012 | 0.0 | 3.13 Output | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.00 Modify | 0.0014923 | 0.0014923 | 0.0014923 | 0.0 | 0.01 Other | | 0.7015 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43544 ave 43544 max 43544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43544 Ave neighs/atom = 375.379 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 276052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276052 -405.19962 -405.19962 -48.280618 565.52253 -496.3766 -213.98779 -405.19962 0 276100 -405.2 -405.2 31.339383 30.006433 44.777703 19.234014 -405.2 0 276200 -405.20001 -405.20001 -2.3805655 -5.0696038 2.9984752 -5.070568 -405.20001 0 276300 -405.20001 -405.20001 -4.147354 -3.0740037 -5.7530194 -3.615039 -405.20001 0 276400 -405.20001 -405.20001 0.30884134 0.4995695 0.41285163 0.014102904 -405.20001 0 276500 -405.20001 -405.20001 0.087770249 -0.36445621 0.30141112 0.32635584 -405.20001 0 276600 -405.20001 -405.20001 -0.015236866 -0.033208076 0.0053578732 -0.017860394 -405.20001 0 276700 -405.20001 -405.20001 -0.0021097447 -8.7362625e-05 0.00033438979 -0.0065762614 -405.20001 0 276763 -405.20001 -405.20001 -0.0041704493 -0.0072322114 -0.016164148 0.010885012 -405.20001 0 Loop time of 14.6616 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 = -405.199618268 -405.200014491 -405.200014491 Force two-norm initial, final = 0.67157 2.04006e-05 Force max component initial, final = 0.482729 1.38015e-05 Final line search alpha, max atom move = 1 1.38015e-05 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.061 | 13.061 | 13.061 | 0.0 | 89.08 Neigh | 0.36673 | 0.36673 | 0.36673 | 0.0 | 2.50 Comm | 0.35038 | 0.35038 | 0.35038 | 0.0 | 2.39 Output | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.00 Modify | 0.0016434 | 0.0016434 | 0.0016434 | 0.0 | 0.01 Other | | 0.8815 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43547 ave 43547 max 43547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43547 Ave neighs/atom = 375.405 Neighbor list builds = 38 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 276763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 276763 -405.19427 -405.19427 32.805508 455.94746 -451.67666 94.145728 -405.19427 0 276800 -405.19441 -405.19441 21.61078 23.05813 19.14272 22.63149 -405.19441 0 276900 -405.19441 -405.19441 1.64688 3.494069 2.7765328 -1.3299617 -405.19441 0 277000 -405.19441 -405.19441 -0.69077823 -4.47463 2.0952836 0.30701177 -405.19441 0 277100 -405.19441 -405.19441 0.061176577 0.12145926 0.060764016 0.0013064562 -405.19441 0 277200 -405.19441 -405.19441 -0.062359461 -0.11126467 -0.062758886 -0.013054828 -405.19441 0 277300 -405.19441 -405.19441 -0.0028265212 0.030651208 -0.020084595 -0.019046176 -405.19441 0 277400 -405.19441 -405.19441 0.049047585 0.088990011 -0.009778859 0.067931602 -405.19441 0 277500 -405.19441 -405.19441 0.0098808506 0.013554768 0.011209744 0.0048780396 -405.19441 0 277600 -405.19441 -405.19441 0.0042179146 0.0014768219 0.0025231149 0.008653807 -405.19441 0 277617 -405.19441 -405.19441 -0.0012423625 -0.0051014235 -0.00075066552 0.0021250015 -405.19441 0 Loop time of 17.3417 on 1 procs for 854 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.194274931 -405.194412931 -405.194412931 Force two-norm initial, final = 0.554385 7.50805e-06 Force max component initial, final = 0.38913 4.35288e-06 Final line search alpha, max atom move = 1 4.35288e-06 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.818 | 15.818 | 15.818 | 0.0 | 91.22 Neigh | 0.098319 | 0.098319 | 0.098319 | 0.0 | 0.57 Comm | 0.40794 | 0.40794 | 0.40794 | 0.0 | 2.35 Output | 0.00044036 | 0.00044036 | 0.00044036 | 0.0 | 0.00 Modify | 0.001931 | 0.001931 | 0.001931 | 0.0 | 0.01 Other | | 1.015 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43498 ave 43498 max 43498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43498 Ave neighs/atom = 374.983 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 : 277617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 277617 -405.15092 -405.15092 81.118647 306.23744 -433.44949 370.56798 -405.15092 0 277700 -405.15145 -405.15145 14.648559 10.816225 13.251405 19.878047 -405.15145 0 277800 -405.15146 -405.15146 -1.2366224 -4.0542158 -1.0795429 1.4238914 -405.15146 0 277900 -405.15146 -405.15146 -1.2673288 -2.4876384 -1.2511271 -0.063221006 -405.15146 0 278000 -405.15146 -405.15146 -0.26362007 -0.11808502 -0.48701648 -0.18575871 -405.15146 0 278100 -405.15146 -405.15146 0.20814758 0.19254907 0.19302483 0.23886883 -405.15146 0 278200 -405.15146 -405.15146 0.0040574998 0.015394233 0.0013428953 -0.0045646289 -405.15146 0 278204 -405.15146 -405.15146 0.0049363999 -0.016966047 -0.0036814552 0.035456702 -405.15146 0 Loop time of 12.1743 on 1 procs for 587 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.150921943 -405.151459777 -405.151459777 Force two-norm initial, final = 0.563842 3.40938e-05 Force max component initial, final = 0.369939 3.02595e-05 Final line search alpha, max atom move = 1 3.02595e-05 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.815 | 10.815 | 10.815 | 0.0 | 88.83 Neigh | 0.21115 | 0.21115 | 0.21115 | 0.0 | 1.73 Comm | 0.28797 | 0.28797 | 0.28797 | 0.0 | 2.37 Output | 0.0003016 | 0.0003016 | 0.0003016 | 0.0 | 0.00 Modify | 0.0013189 | 0.0013189 | 0.0013189 | 0.0 | 0.01 Other | | 0.8588 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43498 ave 43498 max 43498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43498 Ave neighs/atom = 374.983 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 : 278204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 278204 -405.0691 -405.0691 155.86108 146.69802 -393.55409 714.43931 -405.0691 0 278300 -405.07078 -405.07078 -8.8714566 20.929033 -70.428305 22.884903 -405.07078 0 278400 -405.07081 -405.07081 0.2270618 0.28668664 -3.112808 3.5073068 -405.07081 0 278500 -405.07081 -405.07081 0.98390411 0.60550396 -2.5315117 4.8777201 -405.07081 0 278600 -405.07081 -405.07081 -0.032849174 0.03479562 0.10125365 -0.23459679 -405.07081 0 278700 -405.07081 -405.07081 -0.0079555389 0.012960997 0.063048778 -0.099876392 -405.07081 0 278800 -405.07081 -405.07081 -0.038674049 -0.062547651 0.016422918 -0.069897413 -405.07081 0 278900 -405.07081 -405.07081 -0.0018603787 -0.014336482 -0.012790006 0.021545351 -405.07081 0 279000 -405.07081 -405.07081 7.2088263e-05 0.00030756159 0.00049026353 -0.00058156033 -405.07081 0 279100 -405.07081 -405.07081 2.6717391e-09 1.1425789e-08 4.4434712e-08 -4.7845284e-08 -405.07081 0 279108 -405.07081 -405.07081 -1.7091727e-08 -7.8849898e-08 2.5247426e-08 2.3272904e-09 -405.07081 0 Loop time of 18.952 on 1 procs for 904 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.069103709 -405.070806504 -405.070806504 Force two-norm initial, final = 0.738372 4.35299e-10 Force max component initial, final = 0.609799 1.29652e-10 Final line search alpha, max atom move = 1 1.29652e-10 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.277 | 16.277 | 16.277 | 0.0 | 85.89 Neigh | 0.60556 | 0.60556 | 0.60556 | 0.0 | 3.20 Comm | 0.57003 | 0.57003 | 0.57003 | 0.0 | 3.01 Output | 0.00047946 | 0.00047946 | 0.00047946 | 0.0 | 0.00 Modify | 0.022513 | 0.022513 | 0.022513 | 0.0 | 0.12 Other | | 1.476 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43462 ave 43462 max 43462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43462 Ave neighs/atom = 374.672 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 : 279108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 279108 -404.95273 -404.95273 210.61467 -55.785844 -336.69208 1024.3219 -404.95273 0 279200 -404.95607 -404.95607 9.4846175 63.595171 -20.620869 -14.52045 -404.95607 0 279300 -404.95611 -404.95611 4.1479251 9.5749738 -4.5986215 7.4674231 -404.95611 0 279400 -404.95612 -404.95612 0.206522 1.9986629 -6.9790337 5.5999368 -404.95612 0 279500 -404.95612 -404.95612 -0.9067164 -1.0774836 -0.29974315 -1.3429225 -404.95612 0 279600 -404.95612 -404.95612 -0.97646853 -0.78404813 -0.289727 -1.8556305 -404.95612 0 279700 -404.95612 -404.95612 0.061443981 0.057346028 -0.095788647 0.22277456 -404.95612 0 279800 -404.95612 -404.95612 0.027739195 0.16257548 0.010435546 -0.089793439 -404.95612 0 279900 -404.95612 -404.95612 -0.023458686 -0.013627417 -0.0025024008 -0.05424624 -404.95612 0 280000 -404.95612 -404.95612 -0.020587462 -0.037368261 -0.0095472663 -0.01484686 -404.95612 0 280093 -404.95612 -404.95612 -0.012168917 -0.020954889 -0.0084513988 -0.0071004623 -404.95612 0 Loop time of 20.6451 on 1 procs for 985 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.952730258 -404.956119364 -404.956119364 Force two-norm initial, final = 0.96985 2.47425e-05 Force max component initial, final = 0.874406 1.78923e-05 Final line search alpha, max atom move = 1 1.78923e-05 Iterations, force evaluations = 985 1970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.914 | 17.914 | 17.914 | 0.0 | 86.77 Neigh | 0.81536 | 0.81536 | 0.81536 | 0.0 | 3.95 Comm | 0.60226 | 0.60226 | 0.60226 | 0.0 | 2.92 Output | 0.00042248 | 0.00042248 | 0.00042248 | 0.0 | 0.00 Modify | 0.0022748 | 0.0022748 | 0.0022748 | 0.0 | 0.01 Other | | 1.311 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43458 ave 43458 max 43458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43458 Ave neighs/atom = 374.638 Neighbor list builds = 87 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 : 280093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 280093 -404.80979 -404.80979 292.14208 -196.93751 -269.39435 1342.7581 -404.80979 0 280100 -404.81367 -404.81367 -332.16864 -204.9894 4.7325033 -796.24903 -404.81367 0 280200 -404.815 -404.815 -9.2593587 -13.671748 -11.110837 -2.9954907 -404.815 0 280300 -404.81502 -404.81502 13.329541 22.553843 14.909211 2.52557 -404.81502 0 280400 -404.81502 -404.81502 0.062737965 1.8637134 -2.6448768 0.96937737 -404.81502 0 280500 -404.81502 -404.81502 -0.79192934 -1.9197222 -1.0431711 0.58710533 -404.81502 0 280600 -404.81502 -404.81502 -0.065686275 -0.0095517954 -0.041557253 -0.14594978 -404.81502 0 280700 -404.81502 -404.81502 0.033628984 0.012906901 0.038588576 0.049391475 -404.81502 0 280800 -404.81502 -404.81502 -0.001364605 0.009749702 0.012539519 -0.026383036 -404.81502 0 280900 -404.81502 -404.81502 6.1068109e-07 -2.9067086e-05 2.6371406e-05 4.527724e-06 -404.81502 0 281000 -404.81502 -404.81502 8.0346071e-08 1.3762162e-07 -1.7865763e-09 1.0520317e-07 -404.81502 0 281100 -404.81502 -404.81502 -1.5852607e-08 -3.015694e-08 2.1931927e-08 -3.9332808e-08 -404.81502 0 281118 -404.81502 -404.81502 -8.1664089e-09 1.5071716e-08 -1.1235031e-08 -2.8335911e-08 -404.81502 0 Loop time of 21.8126 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 = -404.809790277 -404.815021266 -404.815021266 Force two-norm initial, final = 1.2401 3.56622e-11 Force max component initial, final = 1.14643 2.41879e-11 Final line search alpha, max atom move = 1 2.41879e-11 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.424 | 18.424 | 18.424 | 0.0 | 84.46 Neigh | 1.0981 | 1.0981 | 1.0981 | 0.0 | 5.03 Comm | 0.75226 | 0.75226 | 0.75226 | 0.0 | 3.45 Output | 0.016869 | 0.016869 | 0.016869 | 0.0 | 0.08 Modify | 0.022698 | 0.022698 | 0.022698 | 0.0 | 0.10 Other | | 1.499 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43454 ave 43454 max 43454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43454 Ave neighs/atom = 374.603 Neighbor list builds = 132 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 281118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281118 -404.65052 -404.65052 330.68133 -344.54363 -210.46824 1547.0559 -404.65052 0 281200 -404.65703 -404.65703 -9.4150372 -11.020803 7.4485425 -24.672851 -404.65703 0 281300 -404.65715 -404.65715 -8.2864842 -8.5654637 -10.155405 -6.1385836 -404.65715 0 281400 -404.65715 -404.65715 0.3117996 -2.9855535 -1.9227046 5.8436569 -404.65715 0 281500 -404.65715 -404.65715 0.43969489 0.034002264 0.74759214 0.53749026 -404.65715 0 281600 -404.65715 -404.65715 -0.020794871 0.012302512 -0.012020518 -0.062666605 -404.65715 0 281700 -404.65715 -404.65715 -0.0064559782 -0.010356508 -0.012764856 0.0037534299 -404.65715 0 281800 -404.65715 -404.65715 -0.001107644 -0.0021205784 -0.0018243377 0.00062198393 -404.65715 0 281900 -404.65715 -404.65715 -5.4690107e-07 -4.814824e-07 -7.465091e-07 -4.1271171e-07 -404.65715 0 Loop time of 16.7216 on 1 procs for 782 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.650519656 -404.657154257 -404.657154257 Force two-norm initial, final = 1.43065 8.66598e-10 Force max component initial, final = 1.32117 6.37685e-10 Final line search alpha, max atom move = 1 6.37685e-10 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.284 | 14.284 | 14.284 | 0.0 | 85.42 Neigh | 0.82172 | 0.82172 | 0.82172 | 0.0 | 4.91 Comm | 0.62499 | 0.62499 | 0.62499 | 0.0 | 3.74 Output | 0.00036645 | 0.00036645 | 0.00036645 | 0.0 | 0.00 Modify | 0.0017815 | 0.0017815 | 0.0017815 | 0.0 | 0.01 Other | | 0.9886 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43435 ave 43435 max 43435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43435 Ave neighs/atom = 374.44 Neighbor list builds = 108 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 281900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 281900 -404.48473 -404.48473 335.69906 -472.1873 -152.47849 1631.763 -404.48473 0 282000 -404.49196 -404.49196 10.90862 48.153837 -4.0657676 -11.36221 -404.49196 0 282100 -404.49199 -404.49199 0.94643918 -1.6666693 0.78590242 3.7200844 -404.49199 0 282200 -404.492 -404.492 -2.6079451 -1.5689506 -2.097656 -4.1572289 -404.492 0 282300 -404.492 -404.492 -0.091772586 -0.27214224 0.71405377 -0.71722929 -404.492 0 282400 -404.492 -404.492 -0.13423168 -0.61029947 -0.46342446 0.67102891 -404.492 0 282500 -404.492 -404.492 -0.5046413 -0.67820833 -0.61713797 -0.2185776 -404.492 0 282600 -404.492 -404.492 -0.4111858 -0.52971811 -0.59502958 -0.1088097 -404.492 0 282700 -404.492 -404.492 -0.14700594 0.29259867 -0.19807649 -0.53554 -404.492 0 282800 -404.492 -404.492 -0.67310279 -1.5003966 -0.1462686 -0.37264321 -404.492 0 282900 -404.492 -404.492 -0.051558027 -0.11785125 -0.16325936 0.12643654 -404.492 0 283000 -404.492 -404.492 -0.091997436 -0.22394333 -0.31087639 0.25882741 -404.492 0 283100 -404.492 -404.492 0.011812027 0.024557537 0.022438499 -0.011559956 -404.492 0 283200 -404.492 -404.492 0.011245032 0.019836775 0.0055718066 0.0083265135 -404.492 0 283300 -404.492 -404.492 0.00549909 0.0053964345 0.0032625842 0.0078382514 -404.492 0 283400 -404.492 -404.492 -1.1791289e-07 9.9561914e-07 -5.1278113e-07 -8.3657668e-07 -404.492 0 283500 -404.492 -404.492 2.9510996e-10 2.3567601e-08 -1.9484477e-08 -3.1977946e-09 -404.492 0 283575 -404.492 -404.492 -7.477096e-09 -9.7000717e-09 -1.7222603e-09 -1.1008956e-08 -404.492 0 Loop time of 34.5474 on 1 procs for 1675 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.48473258 -404.49199683 -404.49199683 Force two-norm initial, final = 1.5247 1.47605e-11 Force max component initial, final = 1.39388 9.40207e-12 Final line search alpha, max atom move = 1 9.40207e-12 Iterations, force evaluations = 1675 3350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.45 | 30.45 | 30.45 | 0.0 | 88.14 Neigh | 0.89269 | 0.89269 | 0.89269 | 0.0 | 2.58 Comm | 0.83839 | 0.83839 | 0.83839 | 0.0 | 2.43 Output | 0.0007863 | 0.0007863 | 0.0007863 | 0.0 | 0.00 Modify | 0.044613 | 0.044613 | 0.044613 | 0.0 | 0.13 Other | | 2.321 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43411 ave 43411 max 43411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43411 Ave neighs/atom = 374.233 Neighbor list builds = 110 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 283575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 283575 -404.32123 -404.32123 332.07328 -528.59588 -113.20167 1638.0174 -404.32123 0 283600 -404.32773 -404.32773 60.374137 30.757837 18.531498 131.83308 -404.32773 0 283700 -404.32833 -404.32833 2.7062561 21.501503 6.5962021 -19.978937 -404.32833 0 283800 -404.32834 -404.32834 -1.9788478 5.3209545 -13.167836 1.9103382 -404.32834 0 283900 -404.32834 -404.32834 -2.447527 -0.6057205 -2.5614577 -4.1754027 -404.32834 0 284000 -404.32834 -404.32834 0.38107664 1.8689736 -0.82235 0.096606343 -404.32834 0 284100 -404.32834 -404.32834 0.11279404 -0.20365101 0.24937886 0.29265427 -404.32834 0 284200 -404.32834 -404.32834 2.2028168 2.8817175 2.3430616 1.3836713 -404.32834 0 284300 -404.32834 -404.32834 0.24173719 0.24698998 0.20192847 0.27629313 -404.32834 0 284400 -404.32834 -404.32834 0.32272265 0.43942559 0.45909507 0.069647299 -404.32834 0 284500 -404.32834 -404.32834 0.25772084 0.36754391 0.3698038 0.035814803 -404.32834 0 284600 -404.32834 -404.32834 0.19078091 0.27681033 0.28697407 0.0085583368 -404.32834 0 284700 -404.32834 -404.32834 0.02516266 0.028534603 0.028769238 0.018184139 -404.32834 0 284800 -404.32834 -404.32834 -0.0084466047 -0.011442389 -0.0052882083 -0.0086092167 -404.32834 0 284900 -404.32834 -404.32834 1.0944545 1.6771735 2.1797277 -0.57353764 -404.32834 0 285000 -404.32834 -404.32834 -0.23294207 0.18497937 -0.11659263 -0.76721294 -404.32834 0 285100 -404.32834 -404.32834 0.15741487 0.21125868 0.22188046 0.039105465 -404.32834 0 285200 -404.32834 -404.32834 0.22410122 0.33699426 0.33989322 -0.0045838041 -404.32834 0 285300 -404.32834 -404.32834 0.07768273 0.10158947 0.10280462 0.028654108 -404.32834 0 285400 -404.32834 -404.32834 0.0025959333 0.02773996 -0.035172118 0.015219958 -404.32834 0 285419 -404.32834 -404.32834 0.0012381816 0.0065461523 0.010640395 -0.013472002 -404.32834 0 Loop time of 38.2274 on 1 procs for 1844 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 = -404.321229318 -404.32834194 -404.32834194 Force two-norm initial, final = 1.54054 1.9021e-05 Force max component initial, final = 1.39963 1.1509e-05 Final line search alpha, max atom move = 0.5 5.75451e-06 Iterations, force evaluations = 1844 3687 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.641 | 33.641 | 33.641 | 0.0 | 88.00 Neigh | 1.1486 | 1.1486 | 1.1486 | 0.0 | 3.00 Comm | 1.0404 | 1.0404 | 1.0404 | 0.0 | 2.72 Output | 0.00095057 | 0.00095057 | 0.00095057 | 0.0 | 0.00 Modify | 0.065359 | 0.065359 | 0.065359 | 0.0 | 0.17 Other | | 2.331 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 Neighbor list builds = 146 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 285419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 285419 -404.16696 -404.16696 304.75677 -545.64723 -92.266661 1552.1842 -404.16696 0 285500 -404.17316 -404.17316 29.319832 -39.412271 44.941899 82.429869 -404.17316 0 285600 -404.17327 -404.17327 17.888542 13.809001 32.101374 7.7552496 -404.17327 0 285700 -404.17329 -404.17329 3.1165437 -1.0471653 7.9782536 2.4185428 -404.17329 0 285800 -404.17329 -404.17329 -0.10986221 3.4450173 -3.6673625 -0.10724143 -404.17329 0 285900 -404.17329 -404.17329 -1.7772737 -3.3801453 0.25785242 -2.2095282 -404.17329 0 286000 -404.17329 -404.17329 1.1776137 2.564289 -1.9036404 2.8721925 -404.17329 0 286100 -404.17329 -404.17329 -0.044485006 -0.033398083 0.0134176 -0.11347453 -404.17329 0 286142 -404.17329 -404.17329 -0.064990972 0.075111504 -0.17304246 -0.097041961 -404.17329 0 Loop time of 16.1726 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 = -404.166962971 -404.173292615 -404.173292615 Force two-norm initial, final = 1.47131 0.000184791 Force max component initial, final = 1.32669 0.000147939 Final line search alpha, max atom move = 1 0.000147939 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.274 | 13.274 | 13.274 | 0.0 | 82.08 Neigh | 1.5314 | 1.5314 | 1.5314 | 0.0 | 9.47 Comm | 0.38813 | 0.38813 | 0.38813 | 0.0 | 2.40 Output | 0.00033283 | 0.00033283 | 0.00033283 | 0.0 | 0.00 Modify | 0.0016584 | 0.0016584 | 0.0016584 | 0.0 | 0.01 Other | | 0.9774 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 Neighbor list builds = 184 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 : 286142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286142 -404.02734 -404.02734 286.96574 -519.36319 -56.108164 1436.3686 -404.02734 0 286200 -404.03247 -404.03247 3.6153425 81.225836 -78.330908 7.9510994 -404.03247 0 286300 -404.03259 -404.03259 -14.846741 -15.675883 -23.008281 -5.8560589 -404.03259 0 286400 -404.03259 -404.03259 0.90599317 -4.4923604 5.0132071 2.1971329 -404.03259 0 286500 -404.0326 -404.0326 -1.740415 -3.3996117 3.240136 -5.0617694 -404.0326 0 286600 -404.0326 -404.0326 0.35083698 0.72898487 0.57274601 -0.24921994 -404.0326 0 286700 -404.0326 -404.0326 -0.028145957 -0.025952204 -0.028428522 -0.030057146 -404.0326 0 286800 -404.0326 -404.0326 0.014375283 0.012911284 0.016531758 0.013682806 -404.0326 0 286810 -404.0326 -404.0326 0.058581853 0.052444241 0.068927171 0.054374149 -404.0326 0 Loop time of 14.0308 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 = -404.027343954 -404.032596329 -404.032596329 Force two-norm initial, final = 1.36286 9.0113e-05 Force max component initial, final = 1.22807 5.89434e-05 Final line search alpha, max atom move = 1 5.89434e-05 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.447 | 12.447 | 12.447 | 0.0 | 88.71 Neigh | 0.51172 | 0.51172 | 0.51172 | 0.0 | 3.65 Comm | 0.26554 | 0.26554 | 0.26554 | 0.0 | 1.89 Output | 0.00033832 | 0.00033832 | 0.00033832 | 0.0 | 0.00 Modify | 0.021927 | 0.021927 | 0.021927 | 0.0 | 0.16 Other | | 0.7841 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 Neighbor list builds = 74 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 286810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 286810 -403.90674 -403.90674 250.097 -475.88907 -32.747579 1258.9276 -403.90674 0 286900 -403.91066 -403.91066 -12.481383 -54.470634 3.0820481 13.944437 -403.91066 0 287000 -403.9107 -403.9107 0.6819871 0.57824126 -7.4516658 8.9193858 -403.9107 0 287100 -403.9107 -403.9107 -2.3308035 -4.3167996 -2.0448243 -0.63078649 -403.9107 0 287200 -403.9107 -403.9107 -0.51790562 -0.54948218 -0.56420674 -0.44002793 -403.9107 0 287300 -403.9107 -403.9107 0.029886395 -0.024998608 -0.088755683 0.20341348 -403.9107 0 287400 -403.9107 -403.9107 0.0036887805 0.0030974937 0.0035131074 0.0044557404 -403.9107 0 287500 -403.9107 -403.9107 -6.4724574e-05 -4.0547093e-05 -0.00010662092 -4.7005706e-05 -403.9107 0 287600 -403.9107 -403.9107 -1.582713e-07 -6.2054436e-08 -3.1886075e-07 -9.3898714e-08 -403.9107 0 287700 -403.9107 -403.9107 -5.6355169e-09 -8.9001834e-09 -5.3429571e-09 -2.6634101e-09 -403.9107 0 287738 -403.9107 -403.9107 -5.4781057e-09 4.0731995e-09 -1.4687095e-08 -5.8204215e-09 -403.9107 0 Loop time of 19.4708 on 1 procs for 928 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.906737631 -403.9107022 -403.9107022 Force two-norm initial, final = 1.19912 1.59654e-11 Force max component initial, final = 1.07666 1.25628e-11 Final line search alpha, max atom move = 1 1.25628e-11 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.738 | 16.738 | 16.738 | 0.0 | 85.96 Neigh | 0.93287 | 0.93287 | 0.93287 | 0.0 | 4.79 Comm | 0.53473 | 0.53473 | 0.53473 | 0.0 | 2.75 Output | 0.00047636 | 0.00047636 | 0.00047636 | 0.0 | 0.00 Modify | 0.02258 | 0.02258 | 0.02258 | 0.0 | 0.12 Other | | 1.242 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 Neighbor list builds = 102 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 287738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 287738 -403.80825 -403.80825 193.0228 -411.27021 -31.232415 1021.571 -403.80825 0 287800 -403.81084 -403.81084 -6.9835087 -12.147238 -1.9489886 -6.8542995 -403.81084 0 287900 -403.81088 -403.81088 6.1169222 1.5132688 6.3940345 10.443463 -403.81088 0 288000 -403.81089 -403.81089 1.2951497 0.019116703 -3.6076205 7.4739529 -403.81089 0 288100 -403.81089 -403.81089 0.14251253 0.050281577 -0.054867989 0.43212401 -403.81089 0 288200 -403.81089 -403.81089 0.13267638 -0.14422596 0.048310261 0.49394483 -403.81089 0 288300 -403.81089 -403.81089 0.014363461 0.14099964 0.010660448 -0.10856971 -403.81089 0 288400 -403.81089 -403.81089 -0.018911193 -0.047372234 -0.023404097 0.014042753 -403.81089 0 288500 -403.81089 -403.81089 0.0039771557 0.0031791788 0.0041556789 0.0045966095 -403.81089 0 288600 -403.81089 -403.81089 3.2175541e-07 3.2362706e-07 3.7370574e-07 2.6793343e-07 -403.81089 0 288688 -403.81089 -403.81089 -1.2472529e-08 -9.4331327e-09 -6.9774193e-09 -2.1007036e-08 -403.81089 0 Loop time of 19.7949 on 1 procs for 950 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.808248102 -403.8108861 -403.8108861 Force two-norm initial, final = 0.9813 2.21253e-11 Force max component initial, final = 0.873876 1.79683e-11 Final line search alpha, max atom move = 1 1.79683e-11 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.207 | 17.207 | 17.207 | 0.0 | 86.92 Neigh | 0.7893 | 0.7893 | 0.7893 | 0.0 | 3.99 Comm | 0.51851 | 0.51851 | 0.51851 | 0.0 | 2.62 Output | 0.00042295 | 0.00042295 | 0.00042295 | 0.0 | 0.00 Modify | 0.0021632 | 0.0021632 | 0.0021632 | 0.0 | 0.01 Other | | 1.278 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 Neighbor list builds = 92 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 288688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 288688 -403.73356 -403.73356 153.64636 -307.8908 -17.397996 786.22788 -403.73356 0 288700 -403.73484 -403.73484 -33.79697 -225.99484 -77.699845 202.30378 -403.73484 0 288800 -403.73509 -403.73509 -0.48882383 -2.4646293 7.8440607 -6.8459029 -403.73509 0 288900 -403.73509 -403.73509 -2.1452912 -4.2347637 -0.52184974 -1.6792603 -403.73509 0 289000 -403.73509 -403.73509 0.32306227 0.4082708 0.2150123 0.3459037 -403.73509 0 289100 -403.73509 -403.73509 -0.061159874 -0.030588489 -0.055794125 -0.097097008 -403.73509 0 289200 -403.73509 -403.73509 -0.081700206 -0.090322201 -0.066476865 -0.088301553 -403.73509 0 289300 -403.73509 -403.73509 0.036010517 0.041301061 0.085352842 -0.018622352 -403.73509 0 289400 -403.73509 -403.73509 0.00058913872 0.0005188557 0.00061714999 0.00063141048 -403.73509 0 289500 -403.73509 -403.73509 2.7192064e-06 4.2095678e-05 -3.6737197e-05 2.7991379e-06 -403.73509 0 289600 -403.73509 -403.73509 -3.2959975e-08 1.8504753e-07 -6.3911077e-08 -2.2001638e-07 -403.73509 0 289648 -403.73509 -403.73509 -2.0179919e-09 2.7854693e-09 -2.5097438e-09 -6.3297014e-09 -403.73509 0 Loop time of 19.8068 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 = -403.733560426 -403.735092782 -403.735092782 Force two-norm initial, final = 0.751903 8.271e-12 Force max component initial, final = 0.672688 5.41529e-12 Final line search alpha, max atom move = 1 5.41529e-12 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.411 | 17.411 | 17.411 | 0.0 | 87.91 Neigh | 0.54232 | 0.54232 | 0.54232 | 0.0 | 2.74 Comm | 0.54098 | 0.54098 | 0.54098 | 0.0 | 2.73 Output | 0.00048375 | 0.00048375 | 0.00048375 | 0.0 | 0.00 Modify | 0.018471 | 0.018471 | 0.018471 | 0.0 | 0.09 Other | | 1.293 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 289648 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 289648 -403.68393 -403.68393 102.46015 -205.43359 -10.199517 523.01357 -403.68393 0 289700 -403.68459 -403.68459 -4.2261025 -16.934849 -4.0279583 8.2845003 -403.68459 0 289800 -403.68461 -403.68461 -1.9938951 0.72397569 -2.8703166 -3.8353444 -403.68461 0 289900 -403.68462 -403.68462 -0.071908343 0.52110603 2.4932417 -3.2300727 -403.68462 0 290000 -403.68462 -403.68462 -0.21974164 -0.73788141 0.030815093 0.047841409 -403.68462 0 290100 -403.68462 -403.68462 0.21836912 -0.024806129 0.039351583 0.6405619 -403.68462 0 290200 -403.68462 -403.68462 0.32950902 -0.012012283 0.080406913 0.92013244 -403.68462 0 290300 -403.68462 -403.68462 0.12271418 -0.044820556 -0.039097016 0.45206012 -403.68462 0 290400 -403.68462 -403.68462 0.10796476 0.12894445 0.16944366 0.025506162 -403.68462 0 290472 -403.68462 -403.68462 0.0049175167 0.025223775 0.024273719 -0.034744944 -403.68462 0 Loop time of 16.958 on 1 procs for 824 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.683932504 -403.684616095 -403.684616095 Force two-norm initial, final = 0.500427 4.8289e-05 Force max component initial, final = 0.447553 2.97307e-05 Final line search alpha, max atom move = 1 2.97307e-05 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.953 | 14.953 | 14.953 | 0.0 | 88.17 Neigh | 0.37515 | 0.37515 | 0.37515 | 0.0 | 2.21 Comm | 0.52017 | 0.52017 | 0.52017 | 0.0 | 3.07 Output | 0.00038409 | 0.00038409 | 0.00038409 | 0.0 | 0.00 Modify | 0.001878 | 0.001878 | 0.001878 | 0.0 | 0.01 Other | | 1.108 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 290472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 290472 -403.6602 -403.6602 58.575602 -86.674811 -3.9816344 266.38325 -403.6602 0 290500 -403.66036 -403.66036 -7.9799706 0.098446266 -4.9583148 -19.080043 -403.66036 0 290600 -403.66038 -403.66038 1.2085832 1.0539714 1.7886466 0.78313172 -403.66038 0 290700 -403.66038 -403.66038 -0.56633074 -0.48773093 -1.2705659 0.059304618 -403.66038 0 290800 -403.66038 -403.66038 -0.1261148 -0.11063746 -0.035805365 -0.23190158 -403.66038 0 290900 -403.66038 -403.66038 -0.082539577 -0.062709807 -0.071862459 -0.11304647 -403.66038 0 291000 -403.66038 -403.66038 8.4195279e-05 -0.0024828928 0.0025340964 0.00020138231 -403.66038 0 291100 -403.66038 -403.66038 1.5391583e-06 1.9598112e-06 9.5068824e-07 1.7069756e-06 -403.66038 0 291200 -403.66038 -403.66038 -1.7609385e-07 -2.101066e-07 -2.2955596e-07 -8.861899e-08 -403.66038 0 291232 -403.66038 -403.66038 -1.7480575e-08 -1.0595444e-08 1.5241999e-08 -5.7088281e-08 -403.66038 0 Loop time of 15.4503 on 1 procs for 760 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.660204967 -403.660377908 -403.660377908 Force two-norm initial, final = 0.249363 6.36935e-11 Force max component initial, final = 0.227972 4.88557e-11 Final line search alpha, max atom move = 1 4.88557e-11 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.838 | 13.838 | 13.838 | 0.0 | 89.56 Neigh | 0.14156 | 0.14156 | 0.14156 | 0.0 | 0.92 Comm | 0.36171 | 0.36171 | 0.36171 | 0.0 | 2.34 Output | 0.00039196 | 0.00039196 | 0.00039196 | 0.0 | 0.00 Modify | 0.0017693 | 0.0017693 | 0.0017693 | 0.0 | 0.01 Other | | 1.107 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 291232 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 291232 -403.6627 -403.6627 2.1113541 20.644118 -0.20720657 -14.102849 -403.6627 0 291300 -403.66272 -403.66272 1.3746364 3.9742472 -0.32228151 0.47194365 -403.66272 0 291400 -403.66272 -403.66272 -2.0921021 -1.4302924 -3.3182576 -1.5277565 -403.66272 0 291500 -403.66272 -403.66272 -0.3685155 -1.1297831 -0.12628136 0.15051794 -403.66272 0 291600 -403.66272 -403.66272 -0.40449705 -0.49268804 -0.42710867 -0.29369445 -403.66272 0 291700 -403.66272 -403.66272 -0.014282001 -0.008766288 -0.0011648522 -0.032914863 -403.66272 0 291800 -403.66272 -403.66272 0.36387586 0.34376735 0.65941186 0.088448376 -403.66272 0 291900 -403.66272 -403.66272 0.0055177476 0.0066376868 0.0018448885 0.0080706675 -403.66272 0 292000 -403.66272 -403.66272 -2.9563535e-05 -0.00020213083 8.7280635e-05 2.6159588e-05 -403.66272 0 292100 -403.66272 -403.66272 -4.6830971e-08 -7.4086034e-08 -3.5507875e-08 -3.0899004e-08 -403.66272 0 292200 -403.66272 -403.66272 -4.6493037e-09 -6.6585385e-10 -6.6974714e-09 -6.5845858e-09 -403.66272 0 Loop time of 19.4787 on 1 procs for 968 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.662701839 -403.662717927 -403.662717927 Force two-norm initial, final = 0.0302547 1.11308e-11 Force max component initial, final = 0.0176684 5.73208e-12 Final line search alpha, max atom move = 1 5.73208e-12 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.521 | 17.521 | 17.521 | 0.0 | 89.95 Neigh | 0.054485 | 0.054485 | 0.054485 | 0.0 | 0.28 Comm | 0.55213 | 0.55213 | 0.55213 | 0.0 | 2.83 Output | 0.00042701 | 0.00042701 | 0.00042701 | 0.0 | 0.00 Modify | 0.0021579 | 0.0021579 | 0.0021579 | 0.0 | 0.01 Other | | 1.348 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43312 ave 43312 max 43312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43312 Ave neighs/atom = 373.379 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 : 292200 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292200 -403.69159 -403.69159 -51.483339 122.11823 4.5576831 -281.12593 -403.69159 0 292300 -403.69182 -403.69182 -2.9285042 9.4401062 -12.003994 -6.2216252 -403.69182 0 292400 -403.69182 -403.69182 -2.3682529 0.68636781 -6.2726027 -1.5185239 -403.69182 0 292500 -403.69182 -403.69182 -0.56006 -1.1227523 0.16337026 -0.72079799 -403.69182 0 292600 -403.69182 -403.69182 0.034992234 0.046915928 0.11274664 -0.054685871 -403.69182 0 292700 -403.69182 -403.69182 -0.050883279 -0.062469928 -0.05642718 -0.033752729 -403.69182 0 292733 -403.69182 -403.69182 0.018388113 0.0535278 0.029773274 -0.028136735 -403.69182 0 Loop time of 11.1504 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 = -403.691586411 -403.691820428 -403.691820428 Force two-norm initial, final = 0.274198 6.81993e-05 Force max component initial, final = 0.240603 4.58074e-05 Final line search alpha, max atom move = 1 4.58074e-05 Iterations, force evaluations = 533 1066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8915 | 9.8915 | 9.8915 | 0.0 | 88.71 Neigh | 0.3321 | 0.3321 | 0.3321 | 0.0 | 2.98 Comm | 0.22422 | 0.22422 | 0.22422 | 0.0 | 2.01 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.00 Modify | 0.017538 | 0.017538 | 0.017538 | 0.0 | 0.16 Other | | 0.6849 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43320 ave 43320 max 43320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43320 Ave neighs/atom = 373.448 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 : 292733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 292733 -403.74645 -403.74645 -103.38044 223.49837 16.01102 -549.65072 -403.74645 0 292800 -403.74723 -403.74723 -2.9853866 -2.6066581 -3.6655661 -2.6839355 -403.74723 0 292900 -403.74725 -403.74725 1.318898 8.876937 5.325626 -10.245869 -403.74725 0 293000 -403.74725 -403.74725 0.18235098 -0.329315 0.86109837 0.015269557 -403.74725 0 293100 -403.74725 -403.74725 1.3781002 2.1940737 0.55009235 1.3901345 -403.74725 0 293200 -403.74725 -403.74725 0.090021716 0.20030021 -0.068645637 0.13841058 -403.74725 0 293300 -403.74725 -403.74725 0.0044279358 0.017810574 0.019074212 -0.023600979 -403.74725 0 293400 -403.74725 -403.74725 -0.0076668447 -0.013218891 -0.0082894555 -0.0014921876 -403.74725 0 293500 -403.74725 -403.74725 5.7968293e-05 5.722315e-05 5.5839211e-05 6.0842517e-05 -403.74725 0 293536 -403.74725 -403.74725 -1.4717247e-08 -2.3466076e-08 -3.3834632e-08 1.3148966e-08 -403.74725 0 Loop time of 16.7889 on 1 procs for 803 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.746448894 -403.74724901 -403.74724901 Force two-norm initial, final = 0.52886 1.38592e-10 Force max component initial, final = 0.470394 3.44476e-11 Final line search alpha, max atom move = 1 3.44476e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.613 | 14.613 | 14.613 | 0.0 | 87.04 Neigh | 0.57886 | 0.57886 | 0.57886 | 0.0 | 3.45 Comm | 0.4079 | 0.4079 | 0.4079 | 0.0 | 2.43 Output | 0.00040078 | 0.00040078 | 0.00040078 | 0.0 | 0.00 Modify | 0.001828 | 0.001828 | 0.001828 | 0.0 | 0.01 Other | | 1.187 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43324 ave 43324 max 43324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43324 Ave neighs/atom = 373.483 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 : 293536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 293536 -403.8264 -403.8264 -155.54474 322.84759 18.300971 -807.78277 -403.8264 0 293600 -403.82806 -403.82806 -5.8958684 -6.3487973 -3.0598835 -8.2789243 -403.82806 0 293700 -403.82809 -403.82809 -2.9804912 -1.2726494 -2.656236 -5.0125883 -403.82809 0 293800 -403.82809 -403.82809 0.36049245 -1.9974409 0.95767033 2.1212479 -403.82809 0 293900 -403.82809 -403.82809 0.11902749 0.48946839 0.20158414 -0.33397005 -403.82809 0 294000 -403.82809 -403.82809 0.14883701 0.16709962 0.039352978 0.24005842 -403.82809 0 294100 -403.82809 -403.82809 0.028766399 -0.33073686 0.18386301 0.23317305 -403.82809 0 294200 -403.82809 -403.82809 0.044928255 0.051085678 0.034181435 0.049517653 -403.82809 0 294300 -403.82809 -403.82809 -7.5017204e-06 -2.313943e-05 -2.7445591e-06 3.378828e-06 -403.82809 0 294392 -403.82809 -403.82809 -1.2084757e-07 1.3072439e-07 -3.1327083e-07 -1.7999627e-07 -403.82809 0 Loop time of 17.7579 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 = -403.82640473 -403.828089545 -403.828089545 Force two-norm initial, final = 0.774109 3.30861e-10 Force max component initial, final = 0.691227 2.68039e-10 Final line search alpha, max atom move = 1 2.68039e-10 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.747 | 15.747 | 15.747 | 0.0 | 88.68 Neigh | 0.55361 | 0.55361 | 0.55361 | 0.0 | 3.12 Comm | 0.38329 | 0.38329 | 0.38329 | 0.0 | 2.16 Output | 0.00036693 | 0.00036693 | 0.00036693 | 0.0 | 0.00 Modify | 0.022417 | 0.022417 | 0.022417 | 0.0 | 0.13 Other | | 1.051 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43320 ave 43320 max 43320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43320 Ave neighs/atom = 373.448 Neighbor list builds = 76 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 294392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 294392 -403.92983 -403.92983 -202.8636 401.62109 29.472943 -1039.6848 -403.92983 0 294400 -403.93176 -403.93176 -14.001011 -37.943314 79.469067 -83.528787 -403.93176 0 294500 -403.93263 -403.93263 7.871093 -20.926075 -6.1875633 50.726917 -403.93263 0 294600 -403.93265 -403.93265 -1.990378 -0.82195533 -2.7953855 -2.353793 -403.93265 0 294700 -403.93265 -403.93265 -0.67876522 0.11066624 -2.3186699 0.17170802 -403.93265 0 294800 -403.93265 -403.93265 -0.83703899 -2.3488385 -0.32483802 0.16255958 -403.93265 0 294900 -403.93265 -403.93265 0.015448217 0.068888193 0.0044103368 -0.026953879 -403.93265 0 295000 -403.93265 -403.93265 -0.016127425 -0.065208442 0.017610683 -0.00078451651 -403.93265 0 295100 -403.93265 -403.93265 0.00042042 -0.0093444536 -0.0085645164 0.01917023 -403.93265 0 295200 -403.93265 -403.93265 3.8537037e-06 1.6329461e-06 1.8587152e-06 8.0694498e-06 -403.93265 0 295236 -403.93265 -403.93265 -1.3883513e-08 4.8763722e-09 1.0656182e-07 -1.5308873e-07 -403.93265 0 Loop time of 17.6013 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 = -403.92982724 -403.932649243 -403.932649243 Force two-norm initial, final = 0.991907 2.25889e-10 Force max component initial, final = 0.889526 1.30991e-10 Final line search alpha, max atom move = 1 1.30991e-10 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.476 | 15.476 | 15.476 | 0.0 | 87.92 Neigh | 0.70114 | 0.70114 | 0.70114 | 0.0 | 3.98 Comm | 0.38742 | 0.38742 | 0.38742 | 0.0 | 2.20 Output | 0.00041938 | 0.00041938 | 0.00041938 | 0.0 | 0.00 Modify | 0.0019846 | 0.0019846 | 0.0019846 | 0.0 | 0.01 Other | | 1.035 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43292 ave 43292 max 43292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43292 Ave neighs/atom = 373.207 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 : 295236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 295236 -404.05471 -404.05471 -248.37352 445.45993 38.182174 -1228.7627 -404.05471 0 295300 -404.05861 -404.05861 1.7959365 -27.675136 11.776352 21.286593 -404.05861 0 295400 -404.05874 -404.05874 -5.3775701 -8.9049697 -22.115535 14.887794 -404.05874 0 295500 -404.05875 -404.05875 -1.0661721 5.1988826 -3.1250042 -5.2723948 -404.05875 0 295600 -404.05875 -404.05875 0.50405768 -0.55657994 0.86892949 1.1998235 -404.05875 0 295700 -404.05875 -404.05875 -4.3451943 -6.0153112 -7.0883139 0.068042237 -404.05875 0 295800 -404.05875 -404.05875 -0.11888685 -0.092793862 -0.95729074 0.69342405 -404.05875 0 295900 -404.05875 -404.05875 1.4617055 1.9041227 1.8593404 0.62165349 -404.05875 0 296000 -404.05875 -404.05875 -0.62639597 -0.10530325 -0.84910106 -0.92478361 -404.05875 0 296100 -404.05875 -404.05875 -0.029452753 -0.0011149844 -0.048958946 -0.03828433 -404.05875 0 296200 -404.05875 -404.05875 -0.0018742453 0.00036155649 -0.0049700408 -0.0010142516 -404.05875 0 296300 -404.05875 -404.05875 7.112645e-08 -3.5645744e-07 -2.3786858e-07 8.0770536e-07 -404.05875 0 296375 -404.05875 -404.05875 -3.6613408e-09 1.0784179e-08 -1.4608557e-08 -7.1596445e-09 -404.05875 0 Loop time of 23.99 on 1 procs for 1139 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.054712985 -404.058753303 -404.058753303 Force two-norm initial, final = 1.16469 5.68316e-11 Force max component initial, final = 1.05108 1.24939e-11 Final line search alpha, max atom move = 1 1.24939e-11 Iterations, force evaluations = 1139 2278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.691 | 20.691 | 20.691 | 0.0 | 86.25 Neigh | 1.211 | 1.211 | 1.211 | 0.0 | 5.05 Comm | 0.53577 | 0.53577 | 0.53577 | 0.0 | 2.23 Output | 0.00050068 | 0.00050068 | 0.00050068 | 0.0 | 0.00 Modify | 0.0026016 | 0.0026016 | 0.0026016 | 0.0 | 0.01 Other | | 1.549 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43260 ave 43260 max 43260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43260 Ave neighs/atom = 372.931 Neighbor list builds = 146 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 : 296375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296375 -404.19774 -404.19774 -289.29519 472.89998 58.278801 -1399.0644 -404.19774 0 296400 -404.20244 -404.20244 93.697237 86.961721 73.012086 121.1179 -404.20244 0 296500 -404.20305 -404.20305 -2.6036649 4.6152764 -25.715118 13.288847 -404.20305 0 296600 -404.20306 -404.20306 1.8238054 5.4421278 -3.1027204 3.1320087 -404.20306 0 296700 -404.20306 -404.20306 0.33344969 1.7535528 -0.46310689 -0.29009685 -404.20306 0 296800 -404.20306 -404.20306 -0.00029890995 -0.026836247 -0.050197271 0.076136788 -404.20306 0 296900 -404.20306 -404.20306 -0.027171124 -0.0082251325 -0.024427583 -0.048860656 -404.20306 0 296943 -404.20306 -404.20306 0.0025522388 0.0020384306 0.0047053254 0.00091296025 -404.20306 0 Loop time of 12.1847 on 1 procs for 568 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.197739207 -404.203062623 -404.203062623 Force two-norm initial, final = 1.31658 9.14555e-06 Force max component initial, final = 1.19646 4.02308e-06 Final line search alpha, max atom move = 1 4.02308e-06 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.395 | 10.395 | 10.395 | 0.0 | 85.31 Neigh | 0.84374 | 0.84374 | 0.84374 | 0.0 | 6.92 Comm | 0.2884 | 0.2884 | 0.2884 | 0.0 | 2.37 Output | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.00 Modify | 0.021697 | 0.021697 | 0.021697 | 0.0 | 0.18 Other | | 0.636 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43296 ave 43296 max 43296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43296 Ave neighs/atom = 373.241 Neighbor list builds = 96 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 296943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 296943 -404.35462 -404.35462 -305.46221 488.04447 84.261602 -1488.6927 -404.35462 0 297000 -404.36058 -404.36058 -94.01984 -138.92175 28.370718 -171.50848 -404.36058 0 297100 -404.36089 -404.36089 -3.8124107 10.377481 2.0832313 -23.897944 -404.36089 0 297200 -404.3609 -404.3609 -1.1849984 -6.6526948 -0.29579905 3.3934988 -404.3609 0 297300 -404.3609 -404.3609 1.7082956 2.1337938 -0.24907211 3.2401651 -404.3609 0 297400 -404.3609 -404.3609 -1.5525541 -1.2869055 -2.9691487 -0.40160822 -404.3609 0 297500 -404.3609 -404.3609 0.23298894 -0.010740701 -0.14700132 0.85670885 -404.3609 0 297600 -404.3609 -404.3609 0.11478124 -0.034425394 -0.045288289 0.42405741 -404.3609 0 297700 -404.3609 -404.3609 0.032439235 -0.0069624633 -0.010281341 0.11456151 -404.3609 0 297800 -404.3609 -404.3609 0.014081654 -0.013139498 -0.015392665 0.070777126 -404.3609 0 297900 -404.3609 -404.3609 -0.01247323 -0.052301566 -0.055679698 0.070561576 -404.3609 0 298000 -404.3609 -404.3609 -0.0028152726 -0.001330762 0.00035235278 -0.0074674086 -404.3609 0 298100 -404.3609 -404.3609 -0.020268033 -0.018838728 -0.011375979 -0.03058939 -404.3609 0 298136 -404.3609 -404.3609 -0.0042708755 -0.018335396 -0.031796826 0.037319596 -404.3609 0 Loop time of 24.8795 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 = -404.354618398 -404.360901221 -404.360901221 Force two-norm initial, final = 1.39961 4.4892e-05 Force max component initial, final = 1.27274 3.19119e-05 Final line search alpha, max atom move = 1 3.19119e-05 Iterations, force evaluations = 1193 2386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.412 | 21.412 | 21.412 | 0.0 | 86.06 Neigh | 1.0408 | 1.0408 | 1.0408 | 0.0 | 4.18 Comm | 0.75764 | 0.75764 | 0.75764 | 0.0 | 3.05 Output | 0.0005753 | 0.0005753 | 0.0005753 | 0.0 | 0.00 Modify | 0.0027838 | 0.0027838 | 0.0027838 | 0.0 | 0.01 Other | | 1.666 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43316 ave 43316 max 43316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43316 Ave neighs/atom = 373.414 Neighbor list builds = 130 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 : 298136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 298136 -404.51952 -404.51952 -310.88526 482.96685 122.60329 -1538.2259 -404.51952 0 298200 -404.52605 -404.52605 -41.210242 18.570899 -194.71745 52.515823 -404.52605 0 298300 -404.52634 -404.52634 -8.5492604 -19.443064 1.7514501 -7.9561676 -404.52634 0 298400 -404.52635 -404.52635 -3.9324482 -4.8846402 -3.1463017 -3.7664027 -404.52635 0 298500 -404.52636 -404.52636 0.88247606 1.1797286 1.1086719 0.3590277 -404.52636 0 298600 -404.52636 -404.52636 -1.1736805 -1.718525 -2.37427 0.57175356 -404.52636 0 298700 -404.52636 -404.52636 -0.93056043 -0.94934796 -0.60786958 -1.2344638 -404.52636 0 298800 -404.52636 -404.52636 -0.59908372 0.084035277 -1.0169305 -0.86435588 -404.52636 0 298900 -404.52636 -404.52636 -0.079218399 0.010717713 -0.013787996 -0.23458491 -404.52636 0 299000 -404.52636 -404.52636 -0.050276212 -0.11631202 -0.046940402 0.012423788 -404.52636 0 299100 -404.52636 -404.52636 0.022117534 0.044991021 0.0077360979 0.013625484 -404.52636 0 299110 -404.52636 -404.52636 0.020219192 0.029033566 0.026342593 0.0052814168 -404.52636 0 Loop time of 20.5935 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 = -404.519524407 -404.526357955 -404.526357955 Force two-norm initial, final = 1.44301 4.03402e-05 Force max component initial, final = 1.31465 2.47998e-05 Final line search alpha, max atom move = 1 2.47998e-05 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.586 | 17.586 | 17.586 | 0.0 | 85.39 Neigh | 1.0224 | 1.0224 | 1.0224 | 0.0 | 4.96 Comm | 0.67475 | 0.67475 | 0.67475 | 0.0 | 3.28 Output | 0.00047708 | 0.00047708 | 0.00047708 | 0.0 | 0.00 Modify | 0.063405 | 0.063405 | 0.063405 | 0.0 | 0.31 Other | | 1.247 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43360 ave 43360 max 43360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43360 Ave neighs/atom = 373.793 Neighbor list builds = 130 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 299110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299110 -404.68498 -404.68498 -302.5119 432.99096 158.85055 -1499.3772 -404.68498 0 299200 -404.69161 -404.69161 -51.788517 -45.293689 -57.42625 -52.645612 -404.69161 0 299300 -404.69172 -404.69172 -3.4253791 -1.5056787 -4.1342409 -4.6362176 -404.69172 0 299400 -404.69172 -404.69172 0.93521646 2.6312721 -2.4478127 2.62219 -404.69172 0 299500 -404.69172 -404.69172 -0.65701814 0.34592863 -0.83907674 -1.4779063 -404.69172 0 299600 -404.69172 -404.69172 -0.24189564 -0.37294703 -0.36857075 0.015830871 -404.69172 0 299700 -404.69172 -404.69172 0.068829843 0.021444098 0.13243975 0.052605677 -404.69172 0 299706 -404.69172 -404.69172 0.0043392845 -0.0053555285 0.062104113 -0.043730731 -404.69172 0 Loop time of 13.0473 on 1 procs for 596 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.684982128 -404.691721721 -404.691721721 Force two-norm initial, final = 1.40224 6.67888e-05 Force max component initial, final = 1.28106 5.30487e-05 Final line search alpha, max atom move = 1 5.30487e-05 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.054 | 11.054 | 11.054 | 0.0 | 84.72 Neigh | 0.9939 | 0.9939 | 0.9939 | 0.0 | 7.62 Comm | 0.24486 | 0.24486 | 0.24486 | 0.0 | 1.88 Output | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.00 Modify | 0.0014977 | 0.0014977 | 0.0014977 | 0.0 | 0.01 Other | | 0.7531 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43360 ave 43360 max 43360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43360 Ave neighs/atom = 373.793 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 : 299706 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 299706 -404.84174 -404.84174 -295.93141 314.13094 213.41692 -1415.3421 -404.84174 0 299800 -404.8477 -404.8477 67.866289 71.852347 32.623156 99.123365 -404.8477 0 299900 -404.84778 -404.84778 -8.3073056 -13.802334 6.6935058 -17.813089 -404.84778 0 300000 -404.8478 -404.8478 -0.48763487 0.93933014 -1.1363379 -1.2658968 -404.8478 0 300100 -404.8478 -404.8478 -0.012515161 0.30938964 0.80234477 -1.1492799 -404.8478 0 300200 -404.8478 -404.8478 -0.10360806 -0.028442942 -0.12471561 -0.15766565 -404.8478 0 300300 -404.8478 -404.8478 0.015786046 0.11870979 0.012894393 -0.08424604 -404.8478 0 300400 -404.8478 -404.8478 -0.014419964 -0.017233803 0.0093336815 -0.035359769 -404.8478 0 300500 -404.8478 -404.8478 -0.0045923451 -0.01373207 -0.0070900944 0.0070451291 -404.8478 0 300513 -404.8478 -404.8478 0.0003985911 0.00055469299 0.0013173757 -0.0006762954 -404.8478 0 Loop time of 17.8396 on 1 procs for 807 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.841742738 -404.847801342 -404.847801342 Force two-norm initial, final = 1.31051 3.49926e-06 Force max component initial, final = 1.20893 1.12494e-06 Final line search alpha, max atom move = 1 1.12494e-06 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.764 | 14.764 | 14.764 | 0.0 | 82.76 Neigh | 1.5777 | 1.5777 | 1.5777 | 0.0 | 8.84 Comm | 0.38691 | 0.38691 | 0.38691 | 0.0 | 2.17 Output | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.00 Modify | 0.038582 | 0.038582 | 0.038582 | 0.0 | 0.22 Other | | 1.072 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43388 ave 43388 max 43388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43388 Ave neighs/atom = 374.034 Neighbor list builds = 194 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 300513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 300513 -404.9802 -404.9802 -263.58534 178.50516 262.54217 -1231.8033 -404.9802 0 300600 -404.98475 -404.98475 33.306085 67.99491 75.010977 -43.08763 -404.98475 0 300700 -404.98488 -404.98488 -2.8143174 3.457735 6.1221195 -18.022807 -404.98488 0 300800 -404.98488 -404.98488 -2.5098963 -5.491798 -5.0030214 2.9651304 -404.98488 0 300900 -404.98488 -404.98488 -0.85410309 -1.357729 -0.68797974 -0.5166005 -404.98488 0 301000 -404.98488 -404.98488 -0.3307902 -1.2189683 -0.42309119 0.64968892 -404.98488 0 301100 -404.98488 -404.98488 -0.25511626 -0.52249008 0.2645798 -0.50743848 -404.98488 0 301200 -404.98488 -404.98488 0.19769297 0.10395893 0.3253491 0.16377087 -404.98488 0 301275 -404.98488 -404.98488 -0.0025962008 -0.015495576 -0.035939849 0.043646822 -404.98488 0 Loop time of 17.3058 on 1 procs for 762 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.980196434 -404.984884546 -404.984884546 Force two-norm initial, final = 1.13848 5.48044e-05 Force max component initial, final = 1.05189 3.72797e-05 Final line search alpha, max atom move = 1 3.72797e-05 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.108 | 14.108 | 14.108 | 0.0 | 81.52 Neigh | 1.8678 | 1.8678 | 1.8678 | 0.0 | 10.79 Comm | 0.55835 | 0.55835 | 0.55835 | 0.0 | 3.23 Output | 0.00033188 | 0.00033188 | 0.00033188 | 0.0 | 0.00 Modify | 0.0017211 | 0.0017211 | 0.0017211 | 0.0 | 0.01 Other | | 0.7697 | | | 4.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43404 ave 43404 max 43404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43404 Ave neighs/atom = 374.172 Neighbor list builds = 236 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 : 301275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 301275 -405.09088 -405.09088 -203.39622 24.858028 324.1729 -959.21958 -405.09088 0 301300 -405.09337 -405.09337 106.27904 89.570085 91.44619 137.82085 -405.09337 0 301400 -405.09383 -405.09383 -5.3684401 -35.111995 -0.84477943 19.851454 -405.09383 0 301500 -405.09386 -405.09386 9.3735689 13.825022 9.0511823 5.2445018 -405.09386 0 301600 -405.09387 -405.09387 0.77215119 -1.066441 0.27495233 3.1079422 -405.09387 0 301700 -405.09387 -405.09387 1.3820215 0.57387704 2.0415611 1.5306263 -405.09387 0 301800 -405.09387 -405.09387 0.79231338 0.36508864 1.098859 0.91299252 -405.09387 0 301900 -405.09387 -405.09387 0.012174161 0.043765555 -0.089073527 0.081830455 -405.09387 0 302000 -405.09387 -405.09387 -0.0028220606 -0.0017038457 -0.0058291883 -0.00093314789 -405.09387 0 302076 -405.09387 -405.09387 -1.3142006e-06 -1.4834121e-05 -1.412379e-05 2.501531e-05 -405.09387 0 Loop time of 17.772 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 = -405.090881031 -405.093868368 -405.093868368 Force two-norm initial, final = 0.906217 3.05831e-08 Force max component initial, final = 0.818935 2.13606e-08 Final line search alpha, max atom move = 1 2.13606e-08 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.442 | 14.442 | 14.442 | 0.0 | 81.26 Neigh | 1.6492 | 1.6492 | 1.6492 | 0.0 | 9.28 Comm | 0.40396 | 0.40396 | 0.40396 | 0.0 | 2.27 Output | 0.020739 | 0.020739 | 0.020739 | 0.0 | 0.12 Modify | 0.022217 | 0.022217 | 0.022217 | 0.0 | 0.13 Other | | 1.234 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43396 ave 43396 max 43396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43396 Ave neighs/atom = 374.103 Neighbor list builds = 204 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 : 302076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302076 -405.16662 -405.16662 -140.93462 -181.73135 390.57449 -631.647 -405.16662 0 302100 -405.16781 -405.16781 29.197684 73.733757 5.4876442 8.3716495 -405.16781 0 302200 -405.168 -405.168 -15.74937 7.605391 -30.244673 -24.608829 -405.168 0 302300 -405.16801 -405.16801 3.1977214 2.5533386 1.6897488 5.3500769 -405.16801 0 302400 -405.16801 -405.16801 -0.31884078 -0.38359765 -3.5494421 2.9765174 -405.16801 0 302500 -405.16801 -405.16801 0.34487835 1.153512 0.27477516 -0.3936521 -405.16801 0 302600 -405.16801 -405.16801 0.30898373 0.70489167 -0.068692586 0.2907521 -405.16801 0 302700 -405.16801 -405.16801 0.01296871 0.024870237 0.015482959 -0.0014470668 -405.16801 0 302800 -405.16801 -405.16801 6.0209697e-05 0.00016053217 0.00017734594 -0.00015724903 -405.16801 0 302900 -405.16801 -405.16801 -5.2436077e-08 -5.7864189e-08 -8.0662006e-08 -1.8782035e-08 -405.16801 0 302961 -405.16801 -405.16801 1.9962766e-08 -2.2163777e-09 1.4988491e-09 6.0605827e-08 -405.16801 0 Loop time of 18.5478 on 1 procs for 885 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.166623108 -405.168012241 -405.168012241 Force two-norm initial, final = 0.678376 5.30109e-11 Force max component initial, final = 0.539176 5.17393e-11 Final line search alpha, max atom move = 1 5.17393e-11 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.084 | 16.084 | 16.084 | 0.0 | 86.72 Neigh | 0.84724 | 0.84724 | 0.84724 | 0.0 | 4.57 Comm | 0.41559 | 0.41559 | 0.41559 | 0.0 | 2.24 Output | 0.00044799 | 0.00044799 | 0.00044799 | 0.0 | 0.00 Modify | 0.022412 | 0.022412 | 0.022412 | 0.0 | 0.12 Other | | 1.178 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43416 ave 43416 max 43416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43416 Ave neighs/atom = 374.276 Neighbor list builds = 98 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 302961 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 302961 -405.20345 -405.20345 -61.616204 -341.85725 449.7225 -292.71386 -405.20345 0 303000 -405.20382 -405.20382 6.0503721 17.959526 -8.8501297 9.0417205 -405.20382 0 303100 -405.20384 -405.20384 0.36228467 8.3505202 -4.8787738 -2.3848924 -405.20384 0 303200 -405.20385 -405.20385 0.050114132 0.82308429 -2.2939593 1.6212174 -405.20385 0 303300 -405.20385 -405.20385 -0.64349539 -2.0982464 -0.76906631 0.93682651 -405.20385 0 303400 -405.20385 -405.20385 -0.96194247 -0.93795067 -1.1243446 -0.82353215 -405.20385 0 303500 -405.20385 -405.20385 0.023260721 -0.0071240324 0.072301762 0.0046044341 -405.20385 0 303600 -405.20385 -405.20385 0.033395434 0.043926384 -0.0071640821 0.063423999 -405.20385 0 303700 -405.20385 -405.20385 0.011705768 -0.008689467 0.032368763 0.011438007 -405.20385 0 303770 -405.20385 -405.20385 5.3748493e-07 -3.8314731e-06 5.1616342e-07 4.9277644e-06 -405.20385 0 Loop time of 16.6794 on 1 procs for 809 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.203451765 -405.203845812 -405.203845812 Force two-norm initial, final = 0.550693 2.68395e-08 Force max component initial, final = 0.383841 5.1178e-09 Final line search alpha, max atom move = 1 5.1178e-09 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.816 | 14.816 | 14.816 | 0.0 | 88.83 Neigh | 0.57725 | 0.57725 | 0.57725 | 0.0 | 3.46 Comm | 0.38896 | 0.38896 | 0.38896 | 0.0 | 2.33 Output | 0.020816 | 0.020816 | 0.020816 | 0.0 | 0.12 Modify | 0.0018244 | 0.0018244 | 0.0018244 | 0.0 | 0.01 Other | | 0.8742 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 64 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 303770 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 303770 -405.20268 -405.20268 -2.452181 -476.28405 485.79806 -16.870546 -405.20268 0 303800 -405.20281 -405.20281 -3.2047838 2.8702395 4.9206129 -17.405204 -405.20281 0 303900 -405.20281 -405.20281 -3.6046769 -1.7068841 -2.797304 -6.3098427 -405.20281 0 304000 -405.20281 -405.20281 1.4766592 0.69641369 1.8196072 1.9139568 -405.20281 0 304066 -405.20281 -405.20281 0.02546685 0.0055470196 0.064399541 0.0064539907 -405.20281 0 Loop time of 5.99871 on 1 procs for 296 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.202682075 -405.202812432 -405.202812432 Force two-norm initial, final = 0.581364 7.15283e-05 Force max component initial, final = 0.414612 5.49481e-05 Final line search alpha, max atom move = 1 5.49481e-05 Iterations, force evaluations = 296 592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3923 | 5.3923 | 5.3923 | 0.0 | 89.89 Neigh | 0.062986 | 0.062986 | 0.062986 | 0.0 | 1.05 Comm | 0.077825 | 0.077825 | 0.077825 | 0.0 | 1.30 Output | 0.00013232 | 0.00013232 | 0.00013232 | 0.0 | 0.00 Modify | 0.0006845 | 0.0006845 | 0.0006845 | 0.0 | 0.01 Other | | 0.4647 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43400 ave 43400 max 43400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43400 Ave neighs/atom = 374.138 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 : 304066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 304066 -405.17015 -405.17015 71.6624 -585.74819 501.78902 298.94637 -405.17015 0 304100 -405.17061 -405.17061 -7.9062266 7.7955895 -23.169581 -8.3446879 -405.17061 0 304200 -405.17063 -405.17063 -3.6538091 -9.8194337 6.4105233 -7.5525168 -405.17063 0 304300 -405.17064 -405.17064 4.9304186 4.1140534 4.4060105 6.271192 -405.17064 0 304400 -405.17064 -405.17064 0.63955571 0.42399285 1.6293653 -0.13469105 -405.17064 0 304500 -405.17064 -405.17064 -0.042201266 0.28362683 -0.044381412 -0.36584922 -405.17064 0 304600 -405.17064 -405.17064 -0.01210065 0.0098652281 -0.029604798 -0.016562381 -405.17064 0 304700 -405.17064 -405.17064 0.025341289 -0.0090804803 0.058181026 0.026923321 -405.17064 0 304800 -405.17064 -405.17064 2.0602276e-06 -4.8589495e-05 0.00025330945 -0.00019853928 -405.17064 0 304900 -405.17064 -405.17064 1.5689242e-08 1.2574501e-08 -2.367785e-08 5.8171075e-08 -405.17064 0 305000 -405.17064 -405.17064 -6.3509386e-10 -6.299038e-10 -1.3756462e-09 1.0026843e-10 -405.17064 0 305033 -405.17064 -405.17064 6.1140079e-09 1.6033766e-09 3.2001156e-09 1.3538532e-08 -405.17064 0 Loop time of 19.5977 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 = -405.170154798 -405.170635814 -405.170635814 Force two-norm initial, final = 0.711349 1.20407e-11 Force max component initial, final = 0.499915 1.15555e-11 Final line search alpha, max atom move = 1 1.15555e-11 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.72 | 17.72 | 17.72 | 0.0 | 90.42 Neigh | 0.3371 | 0.3371 | 0.3371 | 0.0 | 1.72 Comm | 0.5189 | 0.5189 | 0.5189 | 0.0 | 2.65 Output | 0.00049567 | 0.00049567 | 0.00049567 | 0.0 | 0.00 Modify | 0.0021813 | 0.0021813 | 0.0021813 | 0.0 | 0.01 Other | | 1.019 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43395 ave 43395 max 43395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43395 Ave neighs/atom = 374.095 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 305033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305033 -405.11082 -405.11082 112.64619 -9.3120561 -181.50722 528.75784 -405.11082 0 305100 -405.11165 -405.11165 -25.408406 -52.994452 -19.64519 -3.5855762 -405.11165 0 305200 -405.1117 -405.1117 -5.9605991 -7.578087 -1.0246286 -9.2790816 -405.1117 0 305300 -405.1117 -405.1117 1.4597497 2.1169541 0.30494942 1.9573456 -405.1117 0 305400 -405.1117 -405.1117 -1.5720676 -0.95743477 -2.5435247 -1.2152434 -405.1117 0 305500 -405.1117 -405.1117 0.018700122 0.60562068 0.8271156 -1.3766359 -405.1117 0 305600 -405.1117 -405.1117 -0.56113846 -0.2005736 -0.16161893 -1.3212228 -405.1117 0 305700 -405.1117 -405.1117 -0.044160182 0.023644817 -0.087482587 -0.068642777 -405.1117 0 Loop time of 14.6315 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 = -405.110818742 -405.111698618 -405.111698618 Force two-norm initial, final = 0.50056 0.000108699 Force max component initial, final = 0.451352 7.46897e-05 Final line search alpha, max atom move = 1 7.46897e-05 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.916 | 11.916 | 11.916 | 0.0 | 81.44 Neigh | 1.1661 | 1.1661 | 1.1661 | 0.0 | 7.97 Comm | 0.4491 | 0.4491 | 0.4491 | 0.0 | 3.07 Output | 0.00028229 | 0.00028229 | 0.00028229 | 0.0 | 0.00 Modify | 0.017962 | 0.017962 | 0.017962 | 0.0 | 0.12 Other | | 1.083 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43395 ave 43395 max 43395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43395 Ave neighs/atom = 374.095 Neighbor list builds = 154 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 305700 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 305700 -405.04526 -405.04526 119.70461 -662.39601 440.94104 580.5688 -405.04526 0 305800 -405.0465 -405.0465 -2.2941719 -6.7880718 3.263593 -3.3580368 -405.0465 0 305900 -405.0465 -405.0465 -1.4774653 -0.10480359 -1.0781982 -3.249394 -405.0465 0 306000 -405.0465 -405.0465 0.066424648 -0.16380432 2.1221266 -1.7590483 -405.0465 0 306100 -405.0465 -405.0465 0.18778565 0.035233523 -0.27408739 0.8022108 -405.0465 0 306200 -405.0465 -405.0465 0.44941923 -0.62430064 1.5208617 0.45169662 -405.0465 0 306300 -405.0465 -405.0465 -0.0022567686 -0.0095278161 -0.010784867 0.013542377 -405.0465 0 306400 -405.0465 -405.0465 0.02874133 0.034164876 0.036485018 0.015574095 -405.0465 0 306425 -405.0465 -405.0465 0.0011817508 0.0016143356 -0.00010012468 0.0020310417 -405.0465 0 Loop time of 14.8983 on 1 procs for 725 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.045258803 -405.046504487 -405.046504487 Force two-norm initial, final = 0.858096 5.11035e-06 Force max component initial, final = 0.565477 1.73368e-06 Final line search alpha, max atom move = 1 1.73368e-06 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.224 | 13.224 | 13.224 | 0.0 | 88.76 Neigh | 0.49337 | 0.49337 | 0.49337 | 0.0 | 3.31 Comm | 0.25178 | 0.25178 | 0.25178 | 0.0 | 1.69 Output | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.00 Modify | 0.0017247 | 0.0017247 | 0.0017247 | 0.0 | 0.01 Other | | 0.9268 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 306425 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 306425 -404.96805 -404.96805 146.76594 -676.85335 426.07488 691.07629 -404.96805 0 306500 -404.96967 -404.96967 29.394572 26.24283 -11.219946 73.160833 -404.96967 0 306600 -404.9697 -404.9697 -3.165345 -4.3303298 -1.3369714 -3.8287339 -404.9697 0 306700 -404.9697 -404.9697 -0.25103133 2.1612048 -1.2844905 -1.6298083 -404.9697 0 306800 -404.9697 -404.9697 1.3269041 1.8623669 1.7326856 0.38565981 -404.9697 0 306900 -404.9697 -404.9697 -0.2979839 -0.11853368 -0.088888887 -0.68652914 -404.9697 0 307000 -404.9697 -404.9697 -0.034321349 -0.04991516 -0.040461681 -0.012587206 -404.9697 0 307100 -404.9697 -404.9697 -0.062681522 -0.035981387 -0.025038663 -0.12702452 -404.9697 0 307127 -404.9697 -404.9697 0.012211419 0.0099080503 0.0062885099 0.020437698 -404.9697 0 Loop time of 14.5363 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 = -404.96805249 -404.969696578 -404.969696578 Force two-norm initial, final = 0.92437 3.89259e-05 Force max component initial, final = 0.590021 1.7447e-05 Final line search alpha, max atom move = 1 1.7447e-05 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.756 | 12.756 | 12.756 | 0.0 | 87.75 Neigh | 0.49906 | 0.49906 | 0.49906 | 0.0 | 3.43 Comm | 0.39845 | 0.39845 | 0.39845 | 0.0 | 2.74 Output | 0.00033665 | 0.00033665 | 0.00033665 | 0.0 | 0.00 Modify | 0.022039 | 0.022039 | 0.022039 | 0.0 | 0.15 Other | | 0.8607 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43390 ave 43390 max 43390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43390 Ave neighs/atom = 374.052 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 307127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 307127 -404.88856 -404.88856 150.19797 -649.7784 368.43335 731.93895 -404.88856 0 307200 -404.89023 -404.89023 -7.9462833 6.2076785 -21.670245 -8.3762833 -404.89023 0 307300 -404.89027 -404.89027 -2.1916976 1.6508855 -2.8636159 -5.3623622 -404.89027 0 307400 -404.89027 -404.89027 0.83554102 2.3753546 1.5134591 -1.3821907 -404.89027 0 307500 -404.89027 -404.89027 0.011309371 -0.69934619 0.50127152 0.23200279 -404.89027 0 307600 -404.89027 -404.89027 -0.04705729 -0.077352635 -0.049561423 -0.014257812 -404.89027 0 307700 -404.89027 -404.89027 0.078901606 0.11775648 0.096426355 0.022521981 -404.89027 0 307800 -404.89027 -404.89027 0.001347405 -0.023028532 -0.0096398614 0.036710609 -404.89027 0 307900 -404.89027 -404.89027 -0.00094072169 -0.0012960221 -0.0041927215 0.0026665785 -404.89027 0 308000 -404.89027 -404.89027 2.8302221e-06 4.5046389e-06 4.15879e-06 -1.7276261e-07 -404.89027 0 308077 -404.89027 -404.89027 3.9438898e-08 5.0082628e-08 1.8204825e-08 5.0029242e-08 -404.89027 0 Loop time of 19.8376 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 = -404.888557251 -404.890268154 -404.890268154 Force two-norm initial, final = 0.916625 6.66745e-11 Force max component initial, final = 0.624983 4.27829e-11 Final line search alpha, max atom move = 1 4.27829e-11 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.322 | 17.322 | 17.322 | 0.0 | 87.32 Neigh | 0.74392 | 0.74392 | 0.74392 | 0.0 | 3.75 Comm | 0.46216 | 0.46216 | 0.46216 | 0.0 | 2.33 Output | 0.016783 | 0.016783 | 0.016783 | 0.0 | 0.08 Modify | 0.0021782 | 0.0021782 | 0.0021782 | 0.0 | 0.01 Other | | 1.291 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 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 : 308077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 308077 -404.81452 -404.81452 138.06278 -580.12256 308.35095 685.95993 -404.81452 0 308100 -404.81577 -404.81577 39.581837 71.725061 3.0909718 43.929478 -404.81577 0 308200 -404.81596 -404.81596 -8.1091637 -23.300089 -21.404349 20.376947 -404.81596 0 308300 -404.81598 -404.81598 -0.020378951 2.3313359 -1.5814897 -0.8109831 -404.81598 0 308400 -404.81598 -404.81598 -1.9466867 -3.9009194 0.054466326 -1.9936069 -404.81598 0 308500 -404.81598 -404.81598 0.18155404 -0.05396774 0.32534276 0.27328711 -404.81598 0 308600 -404.81598 -404.81598 -0.010916657 -0.021214922 0.010366072 -0.021901122 -404.81598 0 308700 -404.81598 -404.81598 0.051394669 0.15875146 -0.049856614 0.045289159 -404.81598 0 308800 -404.81598 -404.81598 -0.015640971 -0.018726133 -0.0082131036 -0.019983677 -404.81598 0 308900 -404.81598 -404.81598 -0.0001469287 0.00011103472 0.00044613464 -0.00099795547 -404.81598 0 309000 -404.81598 -404.81598 1.4660297e-08 -7.3025531e-08 -9.9529611e-08 2.1653603e-07 -404.81598 0 309075 -404.81598 -404.81598 6.4144123e-09 1.07688e-08 -2.4984144e-09 1.0972851e-08 -404.81598 0 Loop time of 20.6978 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 = -404.814520037 -404.815977274 -404.815977274 Force two-norm initial, final = 0.833797 2.49554e-11 Force max component initial, final = 0.585796 9.36954e-12 Final line search alpha, max atom move = 1 9.36954e-12 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.973 | 17.973 | 17.973 | 0.0 | 86.83 Neigh | 0.79501 | 0.79501 | 0.79501 | 0.0 | 3.84 Comm | 0.57178 | 0.57178 | 0.57178 | 0.0 | 2.76 Output | 0.000489 | 0.000489 | 0.000489 | 0.0 | 0.00 Modify | 0.0022337 | 0.0022337 | 0.0022337 | 0.0 | 0.01 Other | | 1.355 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43406 ave 43406 max 43406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43406 Ave neighs/atom = 374.19 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 : 309075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309075 -404.75176 -404.75176 132.65551 -458.52039 252.79233 603.69459 -404.75176 0 309100 -404.75268 -404.75268 39.002531 91.928029 -17.494281 42.573844 -404.75268 0 309200 -404.75282 -404.75282 -0.4738563 1.3170417 -13.631522 10.892911 -404.75282 0 309300 -404.75282 -404.75282 1.5305769 3.2697552 1.2083852 0.11359041 -404.75282 0 309400 -404.75282 -404.75282 0.27266235 -0.95757116 1.0481011 0.72745714 -404.75282 0 309500 -404.75282 -404.75282 1.9078015 2.7331064 2.6295235 0.36077461 -404.75282 0 309600 -404.75282 -404.75282 0.0100053 0.013007651 0.02106665 -0.0040584024 -404.75282 0 309700 -404.75282 -404.75282 0.046498318 -0.020049552 0.038018762 0.12152574 -404.75282 0 309726 -404.75282 -404.75282 -0.0054794848 -0.0040751747 0.0013575265 -0.013720806 -404.75282 0 Loop time of 13.5186 on 1 procs for 651 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.751756212 -404.752823754 -404.752823754 Force two-norm initial, final = 0.702072 1.43566e-05 Force max component initial, final = 0.515602 1.17176e-05 Final line search alpha, max atom move = 1 1.17176e-05 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.909 | 11.909 | 11.909 | 0.0 | 88.10 Neigh | 0.49812 | 0.49812 | 0.49812 | 0.0 | 3.68 Comm | 0.29193 | 0.29193 | 0.29193 | 0.0 | 2.16 Output | 0.00032234 | 0.00032234 | 0.00032234 | 0.0 | 0.00 Modify | 0.0014846 | 0.0014846 | 0.0014846 | 0.0 | 0.01 Other | | 0.8174 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43374 ave 43374 max 43374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43374 Ave neighs/atom = 373.914 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 : 309726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 309726 -404.7046 -404.7046 90.763711 -343.17565 173.45288 442.0139 -404.7046 0 309800 -404.70518 -404.70518 -3.1243919 -2.6053154 -1.8314868 -4.9363735 -404.70518 0 309900 -404.70519 -404.70519 2.3740787 5.2178048 5.1694627 -3.2650314 -404.70519 0 310000 -404.70519 -404.70519 -0.12705115 -1.0016647 0.47763871 0.14287254 -404.70519 0 310100 -404.70519 -404.70519 -0.010810444 -0.16464328 0.16387732 -0.031665376 -404.70519 0 310200 -404.70519 -404.70519 0.02900931 -0.38650397 -0.011256065 0.48478796 -404.70519 0 310263 -404.70519 -404.70519 0.032494866 0.04513234 0.033707547 0.018644713 -404.70519 0 Loop time of 11.2946 on 1 procs for 537 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.704604893 -404.705191532 -404.705191532 Force two-norm initial, final = 0.51531 7.80852e-05 Force max component initial, final = 0.377556 3.85594e-05 Final line search alpha, max atom move = 1 3.85594e-05 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6995 | 9.6995 | 9.6995 | 0.0 | 85.88 Neigh | 0.51929 | 0.51929 | 0.51929 | 0.0 | 4.60 Comm | 0.291 | 0.291 | 0.291 | 0.0 | 2.58 Output | 0.00025988 | 0.00025988 | 0.00025988 | 0.0 | 0.00 Modify | 0.021583 | 0.021583 | 0.021583 | 0.0 | 0.19 Other | | 0.763 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43390 ave 43390 max 43390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43390 Ave neighs/atom = 374.052 Neighbor list builds = 68 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 310263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310263 -404.67587 -404.67587 64.48603 -192.3686 101.86379 283.9629 -404.67587 0 310300 -404.67608 -404.67608 -19.81465 -19.105637 -50.070699 9.732386 -404.67608 0 310400 -404.67609 -404.67609 -2.0959919 -2.4675349 0.20418344 -4.0246244 -404.67609 0 310500 -404.67609 -404.67609 -0.40971256 -0.31717674 0.15345038 -1.0654113 -404.67609 0 310600 -404.67609 -404.67609 -0.15009842 -1.3384821 -0.42049513 1.3086819 -404.67609 0 310700 -404.67609 -404.67609 0.080834598 -0.064472309 -0.0640265 0.3710026 -404.67609 0 310800 -404.67609 -404.67609 -0.016915514 -0.0090305145 -0.022142288 -0.019573739 -404.67609 0 310863 -404.67609 -404.67609 -0.0045311131 -0.015058694 -0.0014991967 0.0029645517 -404.67609 0 Loop time of 12.3331 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 = -404.675868879 -404.6760944 -404.6760944 Force two-norm initial, final = 0.314769 1.33002e-05 Force max component initial, final = 0.242571 1.28654e-05 Final line search alpha, max atom move = 1 1.28654e-05 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.588 | 10.588 | 10.588 | 0.0 | 85.85 Neigh | 0.45755 | 0.45755 | 0.45755 | 0.0 | 3.71 Comm | 0.32148 | 0.32148 | 0.32148 | 0.0 | 2.61 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.00 Modify | 0.0013325 | 0.0013325 | 0.0013325 | 0.0 | 0.01 Other | | 0.9641 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 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 : 310863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 310863 -404.66723 -404.66723 16.222064 -58.496557 28.455766 78.706984 -404.66723 0 310900 -404.66726 -404.66726 -2.8590475 -9.1324134 6.8739451 -6.3186743 -404.66726 0 311000 -404.66726 -404.66726 -0.082009732 0.29769314 2.2399235 -2.7836458 -404.66726 0 311100 -404.66726 -404.66726 -0.31315587 -1.6920006 -0.026016469 0.77854946 -404.66726 0 311200 -404.66726 -404.66726 1.0921243 0.49749702 0.9489676 1.8299083 -404.66726 0 311300 -404.66726 -404.66726 -0.010094475 -0.038079155 -0.034797894 0.042593623 -404.66726 0 311400 -404.66726 -404.66726 0.068827156 0.098671184 0.081901677 0.025908608 -404.66726 0 311500 -404.66726 -404.66726 0.0098184303 0.024698045 0.020531678 -0.015774432 -404.66726 0 311600 -404.66726 -404.66726 -0.013283875 -0.01326411 -0.012306339 -0.014281177 -404.66726 0 311700 -404.66726 -404.66726 2.5256456e-06 3.4605048e-06 1.9125341e-06 2.2038978e-06 -404.66726 0 311800 -404.66726 -404.66726 -5.5323129e-09 8.0577836e-08 8.7222794e-08 -1.8439757e-07 -404.66726 0 311824 -404.66726 -404.66726 2.5222788e-08 -1.2459462e-08 2.9105886e-08 5.902194e-08 -404.66726 0 Loop time of 19.2047 on 1 procs for 961 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.66723427 -404.667259986 -404.667259986 Force two-norm initial, final = 0.0909025 5.88222e-11 Force max component initial, final = 0.0672379 5.04208e-11 Final line search alpha, max atom move = 1 5.04208e-11 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.294 | 17.294 | 17.294 | 0.0 | 90.05 Neigh | 0.077744 | 0.077744 | 0.077744 | 0.0 | 0.40 Comm | 0.5392 | 0.5392 | 0.5392 | 0.0 | 2.81 Output | 0.00050116 | 0.00050116 | 0.00050116 | 0.0 | 0.00 Modify | 0.022587 | 0.022587 | 0.022587 | 0.0 | 0.12 Other | | 1.271 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43410 ave 43410 max 43410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43410 Ave neighs/atom = 374.224 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 311824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 311824 -404.67932 -404.67932 -8.9121029 105.03841 -34.521565 -97.253151 -404.67932 0 311900 -404.67936 -404.67936 -2.1808551 -0.64743352 -3.0864521 -2.8086796 -404.67936 0 312000 -404.67936 -404.67936 -2.1478336 -2.5408011 -2.5928591 -1.3098405 -404.67936 0 312100 -404.67936 -404.67936 -1.7258853 -2.2581939 -1.968944 -0.95051813 -404.67936 0 312200 -404.67936 -404.67936 0.0054453826 -0.030120907 0.010086631 0.036370423 -404.67936 0 312300 -404.67936 -404.67936 0.0083768449 0.041946072 -0.0031573764 -0.013658161 -404.67936 0 312400 -404.67936 -404.67936 -0.015098647 -0.028168707 0.03752301 -0.054650245 -404.67936 0 312492 -404.67936 -404.67936 -0.025467862 -0.0027614141 -0.023847208 -0.049794965 -404.67936 0 Loop time of 13.5441 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 = -404.679317591 -404.679364924 -404.679364924 Force two-norm initial, final = 0.130701 5.68603e-05 Force max component initial, final = 0.0897336 4.25405e-05 Final line search alpha, max atom move = 1 4.25405e-05 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.084 | 12.084 | 12.084 | 0.0 | 89.22 Neigh | 0.26358 | 0.26358 | 0.26358 | 0.0 | 1.95 Comm | 0.31759 | 0.31759 | 0.31759 | 0.0 | 2.34 Output | 0.00031972 | 0.00031972 | 0.00031972 | 0.0 | 0.00 Modify | 0.0014958 | 0.0014958 | 0.0014958 | 0.0 | 0.01 Other | | 0.8776 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43450 ave 43450 max 43450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43450 Ave neighs/atom = 374.569 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 : 312492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 312492 -404.71134 -404.71134 -59.686968 231.75461 -114.58934 -296.22617 -404.71134 0 312500 -404.71153 -404.71153 12.121238 -2.0808405 -11.6246 50.069154 -404.71153 0 312600 -404.71161 -404.71161 4.6242849 0.82560147 6.8003432 6.2469101 -404.71161 0 312700 -404.71162 -404.71162 0.47177776 -1.5757406 1.2433642 1.7477097 -404.71162 0 312800 -404.71162 -404.71162 0.64504894 0.89126793 0.59386273 0.45001617 -404.71162 0 312900 -404.71162 -404.71162 -0.086255665 0.020871061 0.09400147 -0.37363953 -404.71162 0 313000 -404.71162 -404.71162 0.0081168541 0.095250045 -0.123854 0.05295452 -404.71162 0 313100 -404.71162 -404.71162 0.0017595614 -0.0052040495 0.0027416284 0.0077411053 -404.71162 0 313200 -404.71162 -404.71162 0.0047149079 0.039216408 0.003754293 -0.028825977 -404.71162 0 313300 -404.71162 -404.71162 4.3047002e-05 4.3475613e-05 4.2904687e-05 4.2760706e-05 -404.71162 0 313400 -404.71162 -404.71162 3.8044505e-09 -2.7248447e-09 2.2027196e-08 -7.8889996e-09 -404.71162 0 313411 -404.71162 -404.71162 5.8299989e-09 3.6644063e-08 -5.997755e-08 4.0823484e-08 -404.71162 0 Loop time of 19.0014 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 = -404.711336602 -404.711619799 -404.711619799 Force two-norm initial, final = 0.346432 7.12382e-11 Force max component initial, final = 0.253062 5.12381e-11 Final line search alpha, max atom move = 1 5.12381e-11 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.626 | 16.626 | 16.626 | 0.0 | 87.50 Neigh | 0.63919 | 0.63919 | 0.63919 | 0.0 | 3.36 Comm | 0.57582 | 0.57582 | 0.57582 | 0.0 | 3.03 Output | 0.00050616 | 0.00050616 | 0.00050616 | 0.0 | 0.00 Modify | 0.0021067 | 0.0021067 | 0.0021067 | 0.0 | 0.01 Other | | 1.158 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43444 ave 43444 max 43444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43444 Ave neighs/atom = 374.517 Neighbor list builds = 78 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 313411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 313411 -404.76144 -404.76144 -100.21775 347.96036 -190.37905 -458.23456 -404.76144 0 313500 -404.76211 -404.76211 -2.9138933 -13.629484 1.3208818 3.5669223 -404.76211 0 313600 -404.76212 -404.76212 0.95518699 -2.1207939 1.5765099 3.409845 -404.76212 0 313700 -404.76212 -404.76212 -1.521668 -1.7423059 -2.0262676 -0.79643054 -404.76212 0 313800 -404.76212 -404.76212 -0.50379764 0.15197965 0.17335029 -1.8367228 -404.76212 0 313900 -404.76212 -404.76212 -0.15332308 -0.28755293 -0.12962618 -0.04279013 -404.76212 0 314000 -404.76212 -404.76212 0.035384814 0.021427848 0.062033117 0.022693476 -404.76212 0 314100 -404.76212 -404.76212 0.0013406347 0.0058120549 0.0014314665 -0.0032216173 -404.76212 0 314200 -404.76212 -404.76212 4.2457134e-08 -9.6219102e-07 4.8270226e-07 6.0686016e-07 -404.76212 0 314300 -404.76212 -404.76212 -2.5633325e-08 -3.2453775e-08 -2.0138818e-08 -2.4307382e-08 -404.76212 0 314301 -404.76212 -404.76212 1.012103e-08 1.0520086e-07 -1.0229948e-08 -6.4607827e-08 -404.76212 0 Loop time of 18.3998 on 1 procs for 890 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.761443691 -404.762118412 -404.762118412 Force two-norm initial, final = 0.533748 1.11703e-10 Force max component initial, final = 0.391442 8.98446e-11 Final line search alpha, max atom move = 1 8.98446e-11 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.083 | 16.083 | 16.083 | 0.0 | 87.41 Neigh | 0.6228 | 0.6228 | 0.6228 | 0.0 | 3.38 Comm | 0.54846 | 0.54846 | 0.54846 | 0.0 | 2.98 Output | 0.00045085 | 0.00045085 | 0.00045085 | 0.0 | 0.00 Modify | 0.022461 | 0.022461 | 0.022461 | 0.0 | 0.12 Other | | 1.123 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43456 ave 43456 max 43456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43456 Ave neighs/atom = 374.621 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 : 314301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 314301 -404.82645 -404.82645 -127.94683 461.76889 -254.71142 -590.89796 -404.82645 0 314400 -404.82756 -404.82756 9.211797 2.6502932 6.5260481 18.45905 -404.82756 0 314500 -404.82757 -404.82757 -0.84824019 -1.9945424 -0.16429264 -0.38588555 -404.82757 0 314600 -404.82757 -404.82757 -1.128352 -1.1953031 -1.2292091 -0.96054391 -404.82757 0 314700 -404.82757 -404.82757 0.35539023 0.88052147 -0.87751676 1.063166 -404.82757 0 314800 -404.82757 -404.82757 0.058219104 0.048823421 0.11312313 0.012710756 -404.82757 0 314900 -404.82757 -404.82757 -0.00094779947 -0.019274595 0.012343599 0.0040875976 -404.82757 0 315000 -404.82757 -404.82757 0.0054293731 0.0049852608 -0.00059545101 0.011898309 -404.82757 0 315049 -404.82757 -404.82757 -0.00013393122 0.00023055183 -0.00050828012 -0.00012406537 -404.82757 0 Loop time of 15.6541 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 = -404.826450227 -404.827573928 -404.827573928 Force two-norm initial, final = 0.69659 8.54504e-07 Force max component initial, final = 0.504723 4.34163e-07 Final line search alpha, max atom move = 1 4.34163e-07 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.584 | 13.584 | 13.584 | 0.0 | 86.78 Neigh | 0.8178 | 0.8178 | 0.8178 | 0.0 | 5.22 Comm | 0.34611 | 0.34611 | 0.34611 | 0.0 | 2.21 Output | 0.00032592 | 0.00032592 | 0.00032592 | 0.0 | 0.00 Modify | 0.0017049 | 0.0017049 | 0.0017049 | 0.0 | 0.01 Other | | 0.9039 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43484 ave 43484 max 43484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43484 Ave neighs/atom = 374.862 Neighbor list builds = 80 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 315049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 315049 -404.90156 -404.90156 -151.97726 553.69995 -316.66102 -692.97072 -404.90156 0 315100 -404.90298 -404.90298 25.026144 52.439615 -1.2043166 23.843133 -404.90298 0 315200 -404.90309 -404.90309 -6.0680012 -10.40367 4.4635667 -12.2639 -404.90309 0 315300 -404.90309 -404.90309 2.1001766 2.4158635 5.3322052 -1.447539 -404.90309 0 315400 -404.90309 -404.90309 0.31666908 -0.033845457 0.23734196 0.74651074 -404.90309 0 315500 -404.90309 -404.90309 1.7117355 2.3541432 2.7193508 0.061712524 -404.90309 0 315600 -404.90309 -404.90309 -0.10737175 -0.058647666 0.3270851 -0.59055267 -404.90309 0 315700 -404.90309 -404.90309 -0.033185253 0.050135157 -0.029807102 -0.11988382 -404.90309 0 315800 -404.90309 -404.90309 -0.00053763872 0.0020867613 -0.0011224495 -0.002577228 -404.90309 0 315900 -404.90309 -404.90309 -1.0150645e-05 -2.8270709e-06 -9.1806936e-06 -1.8444171e-05 -404.90309 0 316000 -404.90309 -404.90309 8.7208142e-08 8.670039e-08 1.1776085e-07 5.716319e-08 -404.90309 0 316100 -404.90309 -404.90309 4.1290142e-09 8.5819348e-09 -6.2226367e-09 1.0027745e-08 -404.90309 0 316106 -404.90309 -404.90309 -1.0516631e-09 -1.8977924e-09 -2.0895334e-09 8.3233665e-10 -404.90309 0 Loop time of 22.0474 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 = energy tolerance Energy initial, next-to-last, final = -404.90156493 -404.903093137 -404.903093137 Force two-norm initial, final = 0.826787 3.93391e-12 Force max component initial, final = 0.591842 1.78465e-12 Final line search alpha, max atom move = 1 1.78465e-12 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.183 | 19.183 | 19.183 | 0.0 | 87.01 Neigh | 0.80573 | 0.80573 | 0.80573 | 0.0 | 3.65 Comm | 0.66712 | 0.66712 | 0.66712 | 0.0 | 3.03 Output | 0.00057602 | 0.00057602 | 0.00057602 | 0.0 | 0.00 Modify | 0.043256 | 0.043256 | 0.043256 | 0.0 | 0.20 Other | | 1.348 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43504 ave 43504 max 43504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43504 Ave neighs/atom = 375.034 Neighbor list builds = 97 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 : 316106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316106 -404.98067 -404.98067 -130.672 651.87633 -361.25225 -682.64007 -404.98067 0 316200 -404.98229 -404.98229 -4.932704 -44.95595 15.25316 14.904679 -404.98229 0 316300 -404.9823 -404.9823 -1.1110468 -0.010756428 -0.49619225 -2.8261918 -404.9823 0 316400 -404.9823 -404.9823 1.5884968 2.5737947 0.80891149 1.3827842 -404.9823 0 316500 -404.9823 -404.9823 -0.27722154 -0.38022267 0.0006483678 -0.4520903 -404.9823 0 316600 -404.9823 -404.9823 0.188391 0.13369152 0.33493973 0.096541741 -404.9823 0 316700 -404.9823 -404.9823 -0.0057394004 0.01489674 -0.018936015 -0.013178926 -404.9823 0 316704 -404.9823 -404.9823 0.0044304625 0.0091073386 -0.023340174 0.027524224 -404.9823 0 Loop time of 12.581 on 1 procs for 598 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.980672564 -404.982302621 -404.982302621 Force two-norm initial, final = 0.885529 5.10832e-05 Force max component initial, final = 0.582942 2.35074e-05 Final line search alpha, max atom move = 1 2.35074e-05 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.868 | 10.868 | 10.868 | 0.0 | 86.38 Neigh | 0.6638 | 0.6638 | 0.6638 | 0.0 | 5.28 Comm | 0.23048 | 0.23048 | 0.23048 | 0.0 | 1.83 Output | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.00 Modify | 0.021816 | 0.021816 | 0.021816 | 0.0 | 0.17 Other | | 0.7968 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43524 ave 43524 max 43524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43524 Ave neighs/atom = 375.207 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 316704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 316704 -405.05573 -405.05573 -146.98789 648.51044 -411.60363 -677.87047 -405.05573 0 316800 -405.05726 -405.05726 -10.744976 12.042354 -40.271858 -4.0054246 -405.05726 0 316900 -405.05729 -405.05729 4.6890629 0.64987574 10.476979 2.9403338 -405.05729 0 317000 -405.05729 -405.05729 -1.8648596 -5.3292876 -0.30527312 0.03998188 -405.05729 0 317100 -405.05729 -405.05729 0.32387454 0.7053323 0.6650835 -0.39879217 -405.05729 0 317200 -405.05729 -405.05729 0.155852 0.12466485 0.091495808 0.25139535 -405.05729 0 317300 -405.05729 -405.05729 0.038857385 0.0096480865 0.061159756 0.045764312 -405.05729 0 317400 -405.05729 -405.05729 0.032232556 0.040358829 0.013587209 0.042751629 -405.05729 0 317478 -405.05729 -405.05729 -0.011760859 -0.0068305016 -0.029344197 0.0008921224 -405.05729 0 Loop time of 16.3418 on 1 procs for 774 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.055727507 -405.057292074 -405.057292074 Force two-norm initial, final = 0.89477 3.12262e-05 Force max component initial, final = 0.578803 2.50585e-05 Final line search alpha, max atom move = 1 2.50585e-05 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.083 | 14.083 | 14.083 | 0.0 | 86.18 Neigh | 0.85512 | 0.85512 | 0.85512 | 0.0 | 5.23 Comm | 0.44782 | 0.44782 | 0.44782 | 0.0 | 2.74 Output | 0.00033522 | 0.00033522 | 0.00033522 | 0.0 | 0.00 Modify | 0.0018024 | 0.0018024 | 0.0018024 | 0.0 | 0.01 Other | | 0.9534 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7236 ave 7236 max 7236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43536 ave 43536 max 43536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43536 Ave neighs/atom = 375.31 Neighbor list builds = 102 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 317478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 317478 -405.11761 -405.11761 -115.4934 626.1998 -426.7888 -545.89119 -405.11761 0 317500 -405.11856 -405.11856 5.4840185 -10.019164 -3.4654243 29.936643 -405.11856 0 317600 -405.11871 -405.11871 -0.030201348 24.658836 10.315449 -35.064889 -405.11871 0 317700 -405.11871 -405.11871 -2.3694879 -2.5575827 -0.76525829 -3.7856227 -405.11871 0 317800 -405.11871 -405.11871 -0.10104068 -2.0840539 -2.8274806 4.6084124 -405.11871 0 317900 -405.11871 -405.11871 -0.14945267 0.34804562 0.055953478 -0.85235711 -405.11871 0 318000 -405.11871 -405.11871 -0.034221183 -0.015333981 -0.012148718 -0.07518085 -405.11871 0 318100 -405.11871 -405.11871 0.029581547 -0.16041194 -0.068486781 0.31764336 -405.11871 0 318103 -405.11871 -405.11871 0.081851517 0.083780223 0.05976378 0.10201055 -405.11871 0 Loop time of 13.4208 on 1 procs for 625 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.117610757 -405.118713134 -405.118713134 Force two-norm initial, final = 0.812286 0.000127659 Force max component initial, final = 0.534617 8.70899e-05 Final line search alpha, max atom move = 1 8.70899e-05 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.665 | 11.665 | 11.665 | 0.0 | 86.91 Neigh | 0.73588 | 0.73588 | 0.73588 | 0.0 | 5.48 Comm | 0.29633 | 0.29633 | 0.29633 | 0.0 | 2.21 Output | 0.00035763 | 0.00035763 | 0.00035763 | 0.0 | 0.00 Modify | 0.0014086 | 0.0014086 | 0.0014086 | 0.0 | 0.01 Other | | 0.7222 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43528 ave 43528 max 43528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43528 Ave neighs/atom = 375.241 Neighbor list builds = 92 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 318103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318103 -405.1567 -405.1567 -54.843469 559.58364 -422.66555 -301.44849 -405.1567 0 318200 -405.15719 -405.15719 -0.82985226 -2.9681922 0.77014062 -0.29150525 -405.15719 0 318300 -405.15719 -405.15719 0.25985062 1.4618153 0.12740447 -0.8096679 -405.15719 0 318400 -405.15719 -405.15719 0.36922129 -0.16507952 0.54510149 0.7276419 -405.15719 0 318500 -405.15719 -405.15719 0.12208447 0.16906662 0.06050889 0.13667791 -405.15719 0 318600 -405.15719 -405.15719 -0.184795 -0.34484355 -0.27327472 0.063733267 -405.15719 0 318700 -405.15719 -405.15719 -0.0024617959 0.0054566139 0.0071042996 -0.019946301 -405.15719 0 318800 -405.15719 -405.15719 0.00074485306 0.00052249425 0.0010580515 0.00065401346 -405.15719 0 318900 -405.15719 -405.15719 -4.2973562e-08 -4.7184821e-08 -4.3003769e-08 -3.8732094e-08 -405.15719 0 318945 -405.15719 -405.15719 7.3779335e-09 2.8233776e-09 8.7851975e-09 1.0525225e-08 -405.15719 0 Loop time of 17.5955 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 = -405.156702122 -405.15719448 -405.15719448 Force two-norm initial, final = 0.658875 1.40266e-11 Force max component initial, final = 0.477645 8.98457e-12 Final line search alpha, max atom move = 1 8.98457e-12 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.616 | 15.616 | 15.616 | 0.0 | 88.75 Neigh | 0.42752 | 0.42752 | 0.42752 | 0.0 | 2.43 Comm | 0.48671 | 0.48671 | 0.48671 | 0.0 | 2.77 Output | 0.00037932 | 0.00037932 | 0.00037932 | 0.0 | 0.00 Modify | 0.0019341 | 0.0019341 | 0.0019341 | 0.0 | 0.01 Other | | 1.063 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43506 ave 43506 max 43506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43506 Ave neighs/atom = 375.052 Neighbor list builds = 66 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 318945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 318945 -405.16425 -405.16425 -15.719982 435.49591 -427.7788 -54.877064 -405.16425 0 319000 -405.16437 -405.16437 -3.1273456 -4.9036369 -1.1608435 -3.3175563 -405.16437 0 319100 -405.16437 -405.16437 0.18575096 -0.11299811 -0.68431357 1.3545646 -405.16437 0 319200 -405.16437 -405.16437 -0.17253605 -0.18620522 -0.077161787 -0.25424113 -405.16437 0 319300 -405.16437 -405.16437 0.041382891 0.047014203 0.045927836 0.031206632 -405.16437 0 319400 -405.16437 -405.16437 0.00018143623 -0.00083425973 -0.00088284636 0.0022614148 -405.16437 0 319500 -405.16437 -405.16437 4.4706238e-07 -1.8609137e-07 4.6337788e-07 1.0639006e-06 -405.16437 0 319523 -405.16437 -405.16437 -1.3114284e-08 9.6883598e-09 9.920938e-08 -1.4824059e-07 -405.16437 0 Loop time of 11.8924 on 1 procs for 578 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.164248019 -405.164371401 -405.164371401 Force two-norm initial, final = 0.524026 3.37171e-10 Force max component initial, final = 0.371707 1.26528e-10 Final line search alpha, max atom move = 1 1.26528e-10 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.335 | 10.335 | 10.335 | 0.0 | 86.90 Neigh | 0.23092 | 0.23092 | 0.23092 | 0.0 | 1.94 Comm | 0.43551 | 0.43551 | 0.43551 | 0.0 | 3.66 Output | 0.00027084 | 0.00027084 | 0.00027084 | 0.0 | 0.00 Modify | 0.0013254 | 0.0013254 | 0.0013254 | 0.0 | 0.01 Other | | 0.8896 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43482 ave 43482 max 43482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43482 Ave neighs/atom = 374.845 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 : 319523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 319523 -405.1345 -405.1345 49.491391 301.38496 -389.05963 236.14884 -405.1345 0 319600 -405.13479 -405.13479 -5.3158017 8.6275384 -14.534762 -10.040182 -405.13479 0 319700 -405.1348 -405.1348 -2.2310716 -1.4290877 -6.5101422 1.2460152 -405.1348 0 319800 -405.1348 -405.1348 -0.42335992 -0.42149407 1.5786458 -2.4272315 -405.1348 0 319900 -405.1348 -405.1348 -0.83120854 -1.5567358 1.0350947 -1.9719845 -405.1348 0 320000 -405.1348 -405.1348 -0.22370464 -0.31602155 -0.63806557 0.28297319 -405.1348 0 320100 -405.1348 -405.1348 -0.017325778 -0.02476372 -0.0085678021 -0.018645814 -405.1348 0 320116 -405.1348 -405.1348 -0.0014052016 0.0041930607 0.003056027 -0.011464692 -405.1348 0 Loop time of 12.2619 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 = -405.13450377 -405.134796869 -405.134796869 Force two-norm initial, final = 0.472694 1.42777e-05 Force max component initial, final = 0.332068 9.78482e-06 Final line search alpha, max atom move = 1 9.78482e-06 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.695 | 10.695 | 10.695 | 0.0 | 87.22 Neigh | 0.25838 | 0.25838 | 0.25838 | 0.0 | 2.11 Comm | 0.40177 | 0.40177 | 0.40177 | 0.0 | 3.28 Output | 0.00031304 | 0.00031304 | 0.00031304 | 0.0 | 0.00 Modify | 0.001359 | 0.001359 | 0.001359 | 0.0 | 0.01 Other | | 0.9048 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43446 ave 43446 max 43446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43446 Ave neighs/atom = 374.534 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 320116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 320116 -405.06587 -405.06587 118.77669 126.21363 -346.3342 576.45063 -405.06587 0 320200 -405.06703 -405.06703 -37.141406 -44.132872 -0.83179548 -66.459552 -405.06703 0 320300 -405.06706 -405.06706 0.63203526 -7.2955824 0.25182595 8.9398622 -405.06706 0 320400 -405.06706 -405.06706 -3.0511765 -2.9435985 -5.3288758 -0.88105531 -405.06706 0 320500 -405.06706 -405.06706 0.92346818 0.68323595 1.2135686 0.87359999 -405.06706 0 320600 -405.06706 -405.06706 -0.052721036 -0.21886455 -1.4182917 1.4789931 -405.06706 0 320700 -405.06706 -405.06706 0.010736391 0.012601241 0.062871861 -0.04326393 -405.06706 0 320800 -405.06706 -405.06706 0.020565765 0.037807126 0.14145599 -0.11756582 -405.06706 0 320900 -405.06706 -405.06706 0.010887207 0.027805301 0.04201368 -0.037157359 -405.06706 0 321000 -405.06706 -405.06706 0.015741394 0.019453582 0.0098610635 0.017909537 -405.06706 0 321019 -405.06706 -405.06706 -0.0044362599 -0.0025759174 -0.014600829 0.003867967 -405.06706 0 Loop time of 19.5167 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 = -405.065872545 -405.067060175 -405.067060175 Force two-norm initial, final = 0.610213 3.16017e-05 Force max component initial, final = 0.492032 1.24658e-05 Final line search alpha, max atom move = 1 1.24658e-05 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.587 | 16.587 | 16.587 | 0.0 | 84.99 Neigh | 1.1033 | 1.1033 | 1.1033 | 0.0 | 5.65 Comm | 0.60628 | 0.60628 | 0.60628 | 0.0 | 3.11 Output | 0.00042415 | 0.00042415 | 0.00042415 | 0.0 | 0.00 Modify | 0.0020204 | 0.0020204 | 0.0020204 | 0.0 | 0.01 Other | | 1.218 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43454 ave 43454 max 43454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43454 Ave neighs/atom = 374.603 Neighbor list builds = 156 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 321019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 321019 -404.96157 -404.96157 196.3938 -52.754504 -274.78494 916.72084 -404.96157 0 321100 -404.96425 -404.96425 11.98491 19.982827 1.6096608 14.362243 -404.96425 0 321200 -404.96432 -404.96432 -6.1335336 -15.706566 8.6948203 -11.388855 -404.96432 0 321300 -404.96432 -404.96432 -1.3344074 1.8325787 -4.8265497 -1.0092511 -404.96432 0 321400 -404.96432 -404.96432 -0.71039299 -0.15349995 -1.2821642 -0.69551485 -404.96432 0 321500 -404.96432 -404.96432 -1.0404825 -1.5258305 -0.67978686 -0.91582997 -404.96432 0 321600 -404.96432 -404.96432 -0.0023571336 0.06376402 0.090745556 -0.16158098 -404.96432 0 321700 -404.96432 -404.96432 -0.0014987725 -0.016569594 -0.021807269 0.033880545 -404.96432 0 321800 -404.96432 -404.96432 0.0019874319 0.0033344072 0.0037276016 -0.001099713 -404.96432 0 321900 -404.96432 -404.96432 0.00072391362 0.00066232198 0.0023568433 -0.00084742442 -404.96432 0 322000 -404.96432 -404.96432 0.0006121985 -0.00010227696 0.0014231403 0.00051573219 -404.96432 0 322100 -404.96432 -404.96432 2.5980403e-06 -2.945954e-06 -7.9941252e-06 1.87342e-05 -404.96432 0 322108 -404.96432 -404.96432 5.3817723e-05 5.3471256e-05 5.4984038e-05 5.2997873e-05 -404.96432 0 Loop time of 22.9588 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 = -404.961573838 -404.964320695 -404.964320695 Force two-norm initial, final = 0.861746 7.97633e-08 Force max component initial, final = 0.782548 4.69486e-08 Final line search alpha, max atom move = 1 4.69486e-08 Iterations, force evaluations = 1089 2178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.275 | 20.275 | 20.275 | 0.0 | 88.31 Neigh | 0.77925 | 0.77925 | 0.77925 | 0.0 | 3.39 Comm | 0.59777 | 0.59777 | 0.59777 | 0.0 | 2.60 Output | 0.00052381 | 0.00052381 | 0.00052381 | 0.0 | 0.00 Modify | 0.05552 | 0.05552 | 0.05552 | 0.0 | 0.24 Other | | 1.25 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43458 ave 43458 max 43458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43458 Ave neighs/atom = 374.638 Neighbor list builds = 122 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 322108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322108 -404.82922 -404.82922 264.72288 -216.90927 -224.19024 1235.2682 -404.82922 0 322200 -404.83366 -404.83366 -1.321994 -21.814824 -1.6054901 19.454332 -404.83366 0 322300 -404.83369 -404.83369 4.5425444 4.4577113 9.124062 0.04586001 -404.83369 0 322400 -404.83369 -404.83369 -3.3591127 -9.7293596 -4.431857 4.0838785 -404.83369 0 322500 -404.83369 -404.83369 -1.1190137 -4.5168548 0.95164267 0.20817108 -404.83369 0 322600 -404.83369 -404.83369 0.73323223 1.7524397 -0.03109078 0.47834776 -404.83369 0 322700 -404.83369 -404.83369 -0.010613193 -0.034484638 -0.12386192 0.12650698 -404.83369 0 322800 -404.83369 -404.83369 -0.0024979543 -0.049815572 -0.01819593 0.06051764 -404.83369 0 322856 -404.83369 -404.83369 0.025372579 0.039835434 0.037514709 -0.0012324051 -404.83369 0 Loop time of 16.2106 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 = -404.829223856 -404.833693551 -404.833693551 Force two-norm initial, final = 1.14213 4.76215e-05 Force max component initial, final = 1.05465 3.40234e-05 Final line search alpha, max atom move = 1 3.40234e-05 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.711 | 13.711 | 13.711 | 0.0 | 84.58 Neigh | 1.1773 | 1.1773 | 1.1773 | 0.0 | 7.26 Comm | 0.48165 | 0.48165 | 0.48165 | 0.0 | 2.97 Output | 0.00032926 | 0.00032926 | 0.00032926 | 0.0 | 0.00 Modify | 0.022094 | 0.022094 | 0.022094 | 0.0 | 0.14 Other | | 0.818 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43462 ave 43462 max 43462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43462 Ave neighs/atom = 374.672 Neighbor list builds = 130 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 322856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 322856 -404.67862 -404.67862 312.65302 -355.01681 -164.86707 1457.8429 -404.67862 0 322900 -404.68433 -404.68433 -60.186046 -20.45332 -91.201421 -68.903398 -404.68433 0 323000 -404.68453 -404.68453 1.723813 14.555939 -12.882836 3.4983358 -404.68453 0 323100 -404.68455 -404.68455 0.77492774 2.4483259 -5.6189081 5.4953654 -404.68455 0 323200 -404.68455 -404.68455 -1.0842395 1.3275075 -0.53691935 -4.0433067 -404.68455 0 323300 -404.68455 -404.68455 -0.83259159 -0.83232796 -0.35256556 -1.3128812 -404.68455 0 323400 -404.68455 -404.68455 -0.43595175 -0.26686618 -0.035560837 -1.0054282 -404.68455 0 323500 -404.68455 -404.68455 -0.31761994 0.088491819 -0.0040455775 -1.0373061 -404.68455 0 323600 -404.68455 -404.68455 -0.048919035 0.022962298 -0.06035534 -0.10936406 -404.68455 0 323700 -404.68455 -404.68455 0.034370738 0.037722416 0.055329055 0.010060742 -404.68455 0 323800 -404.68455 -404.68455 0.010196915 0.015554503 0.013351555 0.0016846878 -404.68455 0 323900 -404.68455 -404.68455 0.0050810928 0.005910782 0.0022472804 0.007085216 -404.68455 0 324000 -404.68455 -404.68455 1.7606251e-08 -2.7788168e-06 2.7346427e-06 9.6992828e-08 -404.68455 0 324100 -404.68455 -404.68455 -3.0191045e-09 1.330329e-08 -1.9624856e-08 -2.7357474e-09 -404.68455 0 324135 -404.68455 -404.68455 -5.8667808e-10 -2.4400507e-09 1.6726815e-09 -9.9266503e-10 -404.68455 0 Loop time of 26.9599 on 1 procs for 1279 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.678615499 -404.684552861 -404.684552861 Force two-norm initial, final = 1.35042 4.38281e-12 Force max component initial, final = 1.24495 2.0847e-12 Final line search alpha, max atom move = 1 2.0847e-12 Iterations, force evaluations = 1279 2558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.249 | 23.249 | 23.249 | 0.0 | 86.24 Neigh | 1.2606 | 1.2606 | 1.2606 | 0.0 | 4.68 Comm | 0.76643 | 0.76643 | 0.76643 | 0.0 | 2.84 Output | 0.0006659 | 0.0006659 | 0.0006659 | 0.0 | 0.00 Modify | 0.043815 | 0.043815 | 0.043815 | 0.0 | 0.16 Other | | 1.639 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43443 ave 43443 max 43443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43443 Ave neighs/atom = 374.509 Neighbor list builds = 150 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 324135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 324135 -404.51983 -404.51983 314.41503 -483.10903 -123.43467 1549.7888 -404.51983 0 324200 -404.52635 -404.52635 4.5594666 -74.726634 34.140975 54.264059 -404.52635 0 324300 -404.52644 -404.52644 -1.5963241 2.6958287 2.6570472 -10.141848 -404.52644 0 324400 -404.52644 -404.52644 -6.661889 -9.4114037 -6.4241924 -4.150071 -404.52644 0 324500 -404.52645 -404.52645 0.4798593 0.91878595 0.24274073 0.2780512 -404.52645 0 324600 -404.52645 -404.52645 -0.30318846 -0.029035591 -0.010804221 -0.86972556 -404.52645 0 324700 -404.52645 -404.52645 0.068036468 0.031851762 0.11378561 0.058472036 -404.52645 0 324800 -404.52645 -404.52645 -0.000376656 0.001293149 2.9951637e-05 -0.0024530686 -404.52645 0 324900 -404.52645 -404.52645 6.9179751e-05 6.7819016e-05 6.7869525e-05 7.1850712e-05 -404.52645 0 325000 -404.52645 -404.52645 -6.1507369e-09 -4.6603841e-09 -6.2076376e-09 -7.5841891e-09 -404.52645 0 325100 -404.52645 -404.52645 6.98583e-09 4.0317411e-08 -2.2252338e-09 -1.7134688e-08 -404.52645 0 325128 -404.52645 -404.52645 2.2487809e-09 5.5275333e-09 2.1441667e-09 -9.2535731e-10 -404.52645 0 Loop time of 20.6902 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 = -404.519832242 -404.526446308 -404.526446308 Force two-norm initial, final = 1.45532 6.2077e-12 Force max component initial, final = 1.3238 4.724e-12 Final line search alpha, max atom move = 1 4.724e-12 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.119 | 18.119 | 18.119 | 0.0 | 87.57 Neigh | 0.63865 | 0.63865 | 0.63865 | 0.0 | 3.09 Comm | 0.41864 | 0.41864 | 0.41864 | 0.0 | 2.02 Output | 0.00048351 | 0.00048351 | 0.00048351 | 0.0 | 0.00 Modify | 0.022693 | 0.022693 | 0.022693 | 0.0 | 0.11 Other | | 1.491 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43379 ave 43379 max 43379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43379 Ave neighs/atom = 373.957 Neighbor list builds = 88 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 325128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 325128 -404.36184 -404.36184 310.22361 -545.45952 -89.546012 1565.6764 -404.36184 0 325200 -404.36836 -404.36836 19.721642 -1.5915722 20.04479 40.711709 -404.36836 0 325300 -404.36843 -404.36843 2.7468994 1.9238737 1.5769527 4.7398719 -404.36843 0 325400 -404.36844 -404.36844 2.4232035 0.8237572 3.8639803 2.581873 -404.36844 0 325500 -404.36844 -404.36844 -0.060796395 -0.02713019 -0.45394797 0.29868898 -404.36844 0 325600 -404.36844 -404.36844 0.12913746 -0.58008979 1.7951808 -0.82767865 -404.36844 0 325700 -404.36844 -404.36844 0.092066963 0.090489997 0.95075515 -0.76504426 -404.36844 0 325800 -404.36844 -404.36844 -0.050533566 -0.68520353 0.29603959 0.23756324 -404.36844 0 325900 -404.36844 -404.36844 0.060491212 0.030972604 0.059498149 0.091002885 -404.36844 0 326000 -404.36844 -404.36844 0.0036619398 0.04239022 0.024380095 -0.055784497 -404.36844 0 326100 -404.36844 -404.36844 0.10867666 0.1089314 0.08867911 0.12841948 -404.36844 0 326200 -404.36844 -404.36844 -0.0053504116 -0.0014144208 -0.0038486072 -0.010788207 -404.36844 0 326215 -404.36844 -404.36844 -0.0015219615 -0.0025191394 -0.0025980739 0.00055132876 -404.36844 0 Loop time of 22.7373 on 1 procs for 1087 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 = -404.361843434 -404.368440902 -404.368440902 Force two-norm initial, final = 1.4828 4.06347e-06 Force max component initial, final = 1.33774 2.22033e-06 Final line search alpha, max atom move = 0.5 1.11016e-06 Iterations, force evaluations = 1087 2174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.737 | 19.737 | 19.737 | 0.0 | 86.80 Neigh | 0.99687 | 0.99687 | 0.99687 | 0.0 | 4.38 Comm | 0.54168 | 0.54168 | 0.54168 | 0.0 | 2.38 Output | 0.020942 | 0.020942 | 0.020942 | 0.0 | 0.09 Modify | 0.0025351 | 0.0025351 | 0.0025351 | 0.0 | 0.01 Other | | 1.438 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 Neighbor list builds = 102 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 326215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 326215 -404.21188 -404.21188 300.71643 -547.9167 -60.853685 1510.9197 -404.21188 0 326300 -404.21779 -404.21779 -61.291535 1.9051777 -62.033557 -123.74622 -404.21779 0 326400 -404.21787 -404.21787 0.17793026 4.8932703 -6.5360493 2.1765698 -404.21787 0 326500 -404.21788 -404.21788 -0.87762727 -11.944975 0.63889699 8.6731961 -404.21788 0 326600 -404.21788 -404.21788 0.19886905 0.25314249 -0.095597553 0.4390622 -404.21788 0 326700 -404.21788 -404.21788 0.28396414 0.014036048 0.062219159 0.77563722 -404.21788 0 326800 -404.21788 -404.21788 -0.008520795 0.15450807 -0.25897402 0.078903566 -404.21788 0 326900 -404.21788 -404.21788 0.00019062312 -0.0020575543 0.0046423806 -0.002012957 -404.21788 0 327000 -404.21788 -404.21788 -2.4086302e-07 -4.7143485e-07 -5.5590466e-07 3.0475045e-07 -404.21788 0 327058 -404.21788 -404.21788 4.6260118e-07 6.5804493e-07 1.9594367e-07 5.3381493e-07 -404.21788 0 Loop time of 18.0117 on 1 procs for 843 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.211878616 -404.217879696 -404.217879696 Force two-norm initial, final = 1.43524 7.91479e-10 Force max component initial, final = 1.29132 5.62716e-10 Final line search alpha, max atom move = 1 5.62716e-10 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.616 | 15.616 | 15.616 | 0.0 | 86.70 Neigh | 0.94327 | 0.94327 | 0.94327 | 0.0 | 5.24 Comm | 0.41953 | 0.41953 | 0.41953 | 0.0 | 2.33 Output | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.00 Modify | 0.018301 | 0.018301 | 0.018301 | 0.0 | 0.10 Other | | 1.014 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 Neighbor list builds = 126 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 : 327058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 327058 -404.07565 -404.07565 266.75662 -537.62235 -40.956615 1378.8488 -404.07565 0 327100 -404.08043 -404.08043 -12.423216 -31.528709 5.2400785 -10.981017 -404.08043 0 327200 -404.0806 -404.0806 -2.609619 -0.26698793 -4.1248977 -3.4369713 -404.0806 0 327300 -404.08061 -404.08061 0.17535594 2.3369639 -6.5815994 4.7707033 -404.08061 0 327400 -404.08061 -404.08061 -0.11886838 -0.33123844 0.8699365 -0.89530319 -404.08061 0 327500 -404.08061 -404.08061 0.49091625 0.96745179 0.92562061 -0.42032366 -404.08061 0 327600 -404.08061 -404.08061 0.50460875 0.67444262 0.69312034 0.14626329 -404.08061 0 327700 -404.08061 -404.08061 0.41395143 0.5796772 0.59272783 0.06944927 -404.08061 0 327800 -404.08061 -404.08061 0.006377129 0.12717587 0.083069813 -0.19111429 -404.08061 0 327900 -404.08061 -404.08061 0.0015389529 -0.0055003626 -0.018222573 0.028339795 -404.08061 0 328000 -404.08061 -404.08061 -0.02385354 -0.03799508 0.0065431812 -0.040108721 -404.08061 0 328100 -404.08061 -404.08061 0.0066368812 0.0035716744 0.010094852 0.0062441166 -404.08061 0 328200 -404.08061 -404.08061 1.7209666e-06 2.4628246e-05 3.7372182e-05 -5.6837528e-05 -404.08061 0 328300 -404.08061 -404.08061 -9.357354e-08 -7.7085481e-08 -1.5445041e-07 -4.9184726e-08 -404.08061 0 328400 -404.08061 -404.08061 3.0615625e-08 5.4234111e-09 6.4281573e-08 2.214189e-08 -404.08061 0 328500 -404.08061 -404.08061 -1.5652126e-09 -7.1648581e-09 -6.8468906e-09 9.316111e-09 -404.08061 0 328571 -404.08061 -404.08061 -1.8583222e-09 -3.8939923e-09 -3.9006921e-09 2.2197177e-09 -404.08061 0 Loop time of 31.1908 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 = -404.075647819 -404.080607186 -404.080607186 Force two-norm initial, final = 1.32034 6.6342e-12 Force max component initial, final = 1.1788 3.33536e-12 Final line search alpha, max atom move = 1 3.33536e-12 Iterations, force evaluations = 1513 3026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.358 | 27.358 | 27.358 | 0.0 | 87.71 Neigh | 0.95067 | 0.95067 | 0.95067 | 0.0 | 3.05 Comm | 0.82644 | 0.82644 | 0.82644 | 0.0 | 2.65 Output | 0.00077343 | 0.00077343 | 0.00077343 | 0.0 | 0.00 Modify | 0.003422 | 0.003422 | 0.003422 | 0.0 | 0.01 Other | | 2.051 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 Neighbor list builds = 96 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 328571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 328571 -403.95765 -403.95765 237.52878 -476.73743 -19.779102 1209.1029 -403.95765 0 328600 -403.96113 -403.96113 -60.970951 -53.230459 -115.51535 -14.167048 -403.96113 0 328700 -403.96138 -403.96138 17.833247 18.329155 28.100174 7.0704117 -403.96138 0 328800 -403.96139 -403.96139 -0.18463415 0.14017898 1.5659932 -2.2600746 -403.96139 0 328900 -403.96139 -403.96139 -0.50262519 -0.1301716 1.3618843 -2.7395882 -403.96139 0 329000 -403.96139 -403.96139 0.0084609871 0.047890371 -0.031186288 0.0086788786 -403.96139 0 329100 -403.96139 -403.96139 0.013162633 0.053129071 -0.025879412 0.012238239 -403.96139 0 329200 -403.96139 -403.96139 0.013275605 0.029152475 0.0020246672 0.0086496718 -403.96139 0 329300 -403.96139 -403.96139 0.00010400895 -0.00054039433 -2.3334396e-06 0.00085475462 -403.96139 0 329400 -403.96139 -403.96139 0.00012081764 5.693063e-05 0.00014915687 0.0001563654 -403.96139 0 329483 -403.96139 -403.96139 1.5058211e-07 -5.9641154e-07 7.529923e-07 2.9516556e-07 -403.96139 0 Loop time of 19.099 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 = -403.957649938 -403.961389752 -403.961389752 Force two-norm initial, final = 1.15852 8.91581e-10 Force max component initial, final = 1.03395 6.44007e-10 Final line search alpha, max atom move = 1 6.44007e-10 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.735 | 16.735 | 16.735 | 0.0 | 87.62 Neigh | 0.82982 | 0.82982 | 0.82982 | 0.0 | 4.34 Comm | 0.3862 | 0.3862 | 0.3862 | 0.0 | 2.02 Output | 0.00046492 | 0.00046492 | 0.00046492 | 0.0 | 0.00 Modify | 0.0020885 | 0.0020885 | 0.0020885 | 0.0 | 0.01 Other | | 1.146 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 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 : 329483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 329483 -403.86108 -403.86108 206.80062 -404.16649 -1.6167739 1026.1851 -403.86108 0 329500 -403.86334 -403.86334 35.061306 26.708836 48.14936 30.32572 -403.86334 0 329600 -403.86365 -403.86365 1.0643586 -5.0594446 6.9823712 1.2701492 -403.86365 0 329700 -403.86366 -403.86366 0.44384711 -2.0410374 0.21964117 3.1529375 -403.86366 0 329800 -403.86366 -403.86366 -0.64872045 -0.62662373 0.16503894 -1.4845765 -403.86366 0 329900 -403.86366 -403.86366 0.06179476 0.70444482 -0.42627459 -0.092785957 -403.86366 0 330000 -403.86366 -403.86366 0.16233784 0.18536929 0.19768874 0.10395548 -403.86366 0 330069 -403.86366 -403.86366 0.00027426626 -0.0015780044 0.00066422453 0.0017365786 -403.86366 0 Loop time of 12.4987 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 = -403.861082068 -403.863658233 -403.863658233 Force two-norm initial, final = 0.980781 9.22869e-06 Force max component initial, final = 0.877723 2.34256e-06 Final line search alpha, max atom move = 1 2.34256e-06 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.62 | 10.62 | 10.62 | 0.0 | 84.97 Neigh | 0.75345 | 0.75345 | 0.75345 | 0.0 | 6.03 Comm | 0.27224 | 0.27224 | 0.27224 | 0.0 | 2.18 Output | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.00 Modify | 0.0013523 | 0.0013523 | 0.0013523 | 0.0 | 0.01 Other | | 0.8517 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 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 : 330069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330069 -403.78809 -403.78809 152.929 -308.3298 -2.9891764 770.10599 -403.78809 0 330100 -403.78949 -403.78949 -10.757202 -27.649225 14.471738 -19.094119 -403.78949 0 330200 -403.78957 -403.78957 0.97733978 -7.3856688 2.2088839 8.1088043 -403.78957 0 330300 -403.78958 -403.78958 -2.7474337 -5.7523231 -0.55401173 -1.9359664 -403.78958 0 330400 -403.78958 -403.78958 -0.61145927 0.062767861 -0.55182977 -1.3453159 -403.78958 0 330500 -403.78958 -403.78958 -0.092464635 -0.84666464 -0.40107774 0.97034848 -403.78958 0 330600 -403.78958 -403.78958 -0.01675847 0.038088521 0.044971193 -0.13333512 -403.78958 0 330700 -403.78958 -403.78958 0.010888398 0.012340135 0.016222836 0.0041022245 -403.78958 0 330800 -403.78958 -403.78958 7.5433227e-06 -3.9677808e-05 -4.6978523e-05 0.0001092863 -403.78958 0 330900 -403.78958 -403.78958 5.9442931e-08 2.9678216e-07 -2.8297776e-07 1.6452439e-07 -403.78958 0 330928 -403.78958 -403.78958 5.5763701e-08 2.4375048e-07 8.1192746e-08 -1.5765212e-07 -403.78958 0 Loop time of 17.7876 on 1 procs for 859 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.788089268 -403.789576395 -403.789576395 Force two-norm initial, final = 0.738062 2.62977e-10 Force max component initial, final = 0.658821 2.08582e-10 Final line search alpha, max atom move = 1 2.08582e-10 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.536 | 15.536 | 15.536 | 0.0 | 87.34 Neigh | 0.56467 | 0.56467 | 0.56467 | 0.0 | 3.17 Comm | 0.45147 | 0.45147 | 0.45147 | 0.0 | 2.54 Output | 0.0004406 | 0.0004406 | 0.0004406 | 0.0 | 0.00 Modify | 0.0019379 | 0.0019379 | 0.0019379 | 0.0 | 0.01 Other | | 1.233 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7236 ave 7236 max 7236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43410 ave 43410 max 43410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43410 Ave neighs/atom = 374.224 Neighbor list builds = 69 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 : 330928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 330928 -403.73992 -403.73992 99.171934 -204.7204 -2.9525433 505.18875 -403.73992 0 331000 -403.74055 -403.74055 14.65349 17.398829 7.1132789 19.448361 -403.74055 0 331100 -403.74056 -403.74056 2.4936373 2.6993737 3.2906351 1.490903 -403.74056 0 331200 -403.74056 -403.74056 -0.70847212 1.9242665 -3.0828908 -0.96679208 -403.74056 0 331300 -403.74056 -403.74056 0.063795556 0.31847888 -1.1573752 1.030283 -403.74056 0 331400 -403.74056 -403.74056 -0.035391732 -0.031414401 -0.026239263 -0.048521532 -403.74056 0 331500 -403.74056 -403.74056 -0.035646734 -0.060971751 0.012248125 -0.058216576 -403.74056 0 331600 -403.74056 -403.74056 0.00033528416 0.00033662371 0.00027337779 0.00039585099 -403.74056 0 331610 -403.74056 -403.74056 4.0748415e-05 -0.0007482066 -0.0008688357 0.0017392875 -403.74056 0 Loop time of 14.3015 on 1 procs for 682 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.73992019 -403.740564044 -403.740564044 Force two-norm initial, final = 0.485304 1.80522e-06 Force max component initial, final = 0.432252 1.48812e-06 Final line search alpha, max atom move = 1 1.48812e-06 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.485 | 12.485 | 12.485 | 0.0 | 87.30 Neigh | 0.51239 | 0.51239 | 0.51239 | 0.0 | 3.58 Comm | 0.3474 | 0.3474 | 0.3474 | 0.0 | 2.43 Output | 0.00034833 | 0.00034833 | 0.00034833 | 0.0 | 0.00 Modify | 0.0015881 | 0.0015881 | 0.0015881 | 0.0 | 0.01 Other | | 0.9546 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 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 : 331610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 331610 -403.71739 -403.71739 55.947791 -84.179004 -0.53626352 252.55864 -403.71739 0 331700 -403.71754 -403.71754 -0.9782257 -8.1768169 0.35144496 4.8906948 -403.71754 0 331800 -403.71754 -403.71754 -3.0800577 -1.4457043 -2.6001902 -5.1942787 -403.71754 0 331900 -403.71754 -403.71754 -0.22415928 -0.75727471 0.22894895 -0.14415208 -403.71754 0 332000 -403.71754 -403.71754 -0.049505685 -0.11615473 0.095852454 -0.12821478 -403.71754 0 332100 -403.71754 -403.71754 0.021884392 0.043306004 0.018323212 0.0040239605 -403.71754 0 332200 -403.71754 -403.71754 0.0238257 0.023375115 0.0068743609 0.041227624 -403.71754 0 332300 -403.71754 -403.71754 -2.1362844e-05 2.1654384e-05 -7.1999832e-05 -1.3743084e-05 -403.71754 0 332400 -403.71754 -403.71754 -4.0027681e-08 4.5113338e-08 -8.2322179e-08 -8.2874201e-08 -403.71754 0 332500 -403.71754 -403.71754 -6.4727012e-09 -1.7863993e-08 -5.9895325e-09 4.4354214e-09 -403.71754 0 332517 -403.71754 -403.71754 1.0513447e-09 -1.8120881e-08 1.3812436e-09 1.9893672e-08 -403.71754 0 Loop time of 18.4918 on 1 procs for 907 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.717386152 -403.717543404 -403.717543404 Force two-norm initial, final = 0.236963 2.91873e-11 Force max component initial, final = 0.216117 1.70231e-11 Final line search alpha, max atom move = 1 1.70231e-11 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.755 | 16.755 | 16.755 | 0.0 | 90.61 Neigh | 0.19175 | 0.19175 | 0.19175 | 0.0 | 1.04 Comm | 0.47697 | 0.47697 | 0.47697 | 0.0 | 2.58 Output | 0.00043607 | 0.00043607 | 0.00043607 | 0.0 | 0.00 Modify | 0.0021513 | 0.0021513 | 0.0021513 | 0.0 | 0.01 Other | | 1.065 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 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 : 332517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 332517 -403.72083 -403.72083 -2.8454279 21.424681 -0.62310693 -29.337858 -403.72083 0 332600 -403.72085 -403.72085 -4.8852912 -4.8489222 -4.8473909 -4.9595606 -403.72085 0 332700 -403.72085 -403.72085 -2.5562481 -2.4534725 -3.970439 -1.244833 -403.72085 0 332800 -403.72085 -403.72085 -0.42459206 -0.3422948 -0.92472652 -0.0067548418 -403.72085 0 332900 -403.72085 -403.72085 -0.1262217 -0.099384686 -0.29213106 0.012850647 -403.72085 0 333000 -403.72085 -403.72085 9.8980996e-06 -0.005334901 0.019619643 -0.014255047 -403.72085 0 333001 -403.72085 -403.72085 9.8980996e-06 -0.005334901 0.019619643 -0.014255047 -403.72085 0 Loop time of 9.76244 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 = linesearch alpha is zero Energy initial, next-to-last, final = -403.720828657 -403.720846878 -403.720846878 Force two-norm initial, final = 0.0381594 2.73273e-05 Force max component initial, final = 0.0251063 1.67898e-05 Final line search alpha, max atom move = 0.5 8.39488e-06 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9194 | 8.9194 | 8.9194 | 0.0 | 91.36 Neigh | 0.050821 | 0.050821 | 0.050821 | 0.0 | 0.52 Comm | 0.18275 | 0.18275 | 0.18275 | 0.0 | 1.87 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.00 Modify | 0.0011439 | 0.0011439 | 0.0011439 | 0.0 | 0.01 Other | | 0.6081 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43324 ave 43324 max 43324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43324 Ave neighs/atom = 373.483 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 : 333001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333001 -403.7504 -403.7504 -49.544379 131.78272 0.7310866 -281.14694 -403.7504 0 333100 -403.75063 -403.75063 11.154248 23.408495 -0.57739935 10.631647 -403.75063 0 333200 -403.75063 -403.75063 -2.4533747 1.9930756 -6.3060362 -3.0471635 -403.75063 0 333300 -403.75063 -403.75063 1.590708 3.6350405 0.95006742 0.18701594 -403.75063 0 333400 -403.75063 -403.75063 -0.48734518 -0.40527554 -0.4582581 -0.5985019 -403.75063 0 333452 -403.75063 -403.75063 0.030377318 0.014627767 0.031184426 0.04531976 -403.75063 0 Loop time of 9.55689 on 1 procs for 451 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.750398481 -403.750634478 -403.750634478 Force two-norm initial, final = 0.27788 6.88883e-05 Force max component initial, final = 0.240594 3.87834e-05 Final line search alpha, max atom move = 1 3.87834e-05 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1809 | 8.1809 | 8.1809 | 0.0 | 85.60 Neigh | 0.47971 | 0.47971 | 0.47971 | 0.0 | 5.02 Comm | 0.20216 | 0.20216 | 0.20216 | 0.0 | 2.12 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.00 Modify | 0.0010359 | 0.0010359 | 0.0010359 | 0.0 | 0.01 Other | | 0.6929 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43324 ave 43324 max 43324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43324 Ave neighs/atom = 373.483 Neighbor list builds = 58 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 333452 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 333452 -403.80551 -403.80551 -121.65573 216.72207 -5.2545439 -576.43471 -403.80551 0 333500 -403.80631 -403.80631 2.7013399 3.3727313 5.0851755 -0.35388701 -403.80631 0 333600 -403.80634 -403.80634 -3.2750242 -0.78972802 -2.4807125 -6.554632 -403.80634 0 333700 -403.80634 -403.80634 0.90154143 0.98186861 1.7251549 -0.0023991945 -403.80634 0 333800 -403.80634 -403.80634 -1.2324894 -1.4019232 -1.5914207 -0.70412427 -403.80634 0 333900 -403.80634 -403.80634 0.019050493 0.034265451 0.03870229 -0.015816261 -403.80634 0 334000 -403.80634 -403.80634 0.13400324 0.30979007 0.075035336 0.017184312 -403.80634 0 334100 -403.80634 -403.80634 -0.0080674279 -0.025448882 -0.013524865 0.014771463 -403.80634 0 334200 -403.80634 -403.80634 0.00074908506 -0.034497973 -0.025615519 0.062360748 -403.80634 0 334300 -403.80634 -403.80634 0.0032918284 0.0082576062 -0.017688508 0.019306387 -403.80634 0 334400 -403.80634 -403.80634 0.00042766728 0.0025050723 -0.0027482831 0.0015262126 -403.80634 0 334500 -403.80634 -403.80634 0.00022755719 0.00047679493 -0.00041738641 0.00062326305 -403.80634 0 334600 -403.80634 -403.80634 -7.678738e-07 -7.9079655e-07 -1.0429637e-06 -4.6986115e-07 -403.80634 0 334700 -403.80634 -403.80634 -3.7049304e-09 -1.4787533e-08 -1.4515138e-08 1.818788e-08 -403.80634 0 334767 -403.80634 -403.80634 5.9709188e-09 9.3497436e-09 5.6832317e-09 2.8797812e-09 -403.80634 0 Loop time of 26.9252 on 1 procs for 1315 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.805505852 -403.806344387 -403.806344387 Force two-norm initial, final = 0.547685 1.05995e-11 Force max component initial, final = 0.493259 7.99905e-12 Final line search alpha, max atom move = 1 7.99905e-12 Iterations, force evaluations = 1315 2630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.872 | 23.872 | 23.872 | 0.0 | 88.66 Neigh | 0.49586 | 0.49586 | 0.49586 | 0.0 | 1.84 Comm | 0.69318 | 0.69318 | 0.69318 | 0.0 | 2.57 Output | 0.00063586 | 0.00063586 | 0.00063586 | 0.0 | 0.00 Modify | 0.023411 | 0.023411 | 0.023411 | 0.0 | 0.09 Other | | 1.841 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43328 ave 43328 max 43328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43328 Ave neighs/atom = 373.517 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 : 334767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 334767 -403.88535 -403.88535 -142.13919 342.6075 16.518382 -785.54345 -403.88535 0 334800 -403.88692 -403.88692 -11.755079 -109.07812 66.720842 7.0920442 -403.88692 0 334900 -403.887 -403.887 3.7118194 19.636523 -8.3825468 -0.118518 -403.887 0 335000 -403.88701 -403.88701 -0.71427798 5.1327341 -1.1358478 -6.1397202 -403.88701 0 335100 -403.88701 -403.88701 -0.60875607 -0.34591457 -1.3879979 -0.09235569 -403.88701 0 335200 -403.88701 -403.88701 -0.27769107 0.054103957 -1.3775307 0.49035353 -403.88701 0 335300 -403.88701 -403.88701 -0.053857863 0.095315426 -0.069700109 -0.18718891 -403.88701 0 335400 -403.88701 -403.88701 0.029127062 0.058636551 -0.027403641 0.056148277 -403.88701 0 335500 -403.88701 -403.88701 -0.012068233 -0.045822076 0.017678021 -0.0080606439 -403.88701 0 335600 -403.88701 -403.88701 -0.022795607 -0.0027360001 -0.031866689 -0.033784132 -403.88701 0 335700 -403.88701 -403.88701 0.0046449888 0.0055130511 0.010703723 -0.0022818076 -403.88701 0 335800 -403.88701 -403.88701 -0.0026359816 -0.0048440675 -0.0018607894 -0.0012030879 -403.88701 0 335900 -403.88701 -403.88701 -3.3177494e-06 -3.1870702e-06 -3.4920685e-06 -3.2741095e-06 -403.88701 0 335973 -403.88701 -403.88701 -1.4540091e-09 7.3183079e-10 -2.4074449e-09 -2.6864132e-09 -403.88701 0 Loop time of 24.9309 on 1 procs for 1206 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.885345132 -403.887009456 -403.887009456 Force two-norm initial, final = 0.763037 2.10927e-11 Force max component initial, final = 0.672114 6.2669e-12 Final line search alpha, max atom move = 1 6.2669e-12 Iterations, force evaluations = 1206 2412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.052 | 22.052 | 22.052 | 0.0 | 88.45 Neigh | 0.79482 | 0.79482 | 0.79482 | 0.0 | 3.19 Comm | 0.71996 | 0.71996 | 0.71996 | 0.0 | 2.89 Output | 0.020915 | 0.020915 | 0.020915 | 0.0 | 0.08 Modify | 0.0028322 | 0.0028322 | 0.0028322 | 0.0 | 0.01 Other | | 1.34 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43340 ave 43340 max 43340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43340 Ave neighs/atom = 373.621 Neighbor list builds = 94 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 335973 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 335973 -403.98817 -403.98817 -201.03688 409.03827 22.115447 -1034.2644 -403.98817 0 336000 -403.9907 -403.9907 46.999295 62.3197 9.0118305 69.666353 -403.9907 0 336100 -403.99095 -403.99095 -1.6678022 -1.0630621 -5.9137073 1.973363 -403.99095 0 336200 -403.99095 -403.99095 -7.9145211 -5.850463 -9.5489295 -8.344171 -403.99095 0 336300 -403.99096 -403.99096 -2.1712373 -0.078090981 -2.1629305 -4.2726906 -403.99096 0 336400 -403.99096 -403.99096 1.3267675 2.7091607 -0.44923064 1.7203724 -403.99096 0 336500 -403.99096 -403.99096 -0.21563002 -0.18111518 -0.24263975 -0.22313511 -403.99096 0 336600 -403.99096 -403.99096 0.30791815 0.29200153 0.34271275 0.28904017 -403.99096 0 336700 -403.99096 -403.99096 -0.00026811639 -0.0025749456 0.0021819648 -0.0004113684 -403.99096 0 336800 -403.99096 -403.99096 2.4877047e-07 3.7724464e-07 1.7997935e-07 1.8908741e-07 -403.99096 0 336846 -403.99096 -403.99096 1.4713023e-07 -2.1912594e-08 3.4217098e-07 1.2113231e-07 -403.99096 0 Loop time of 18.4575 on 1 procs for 873 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.988166914 -403.990958463 -403.990958463 Force two-norm initial, final = 0.98907 4.39174e-10 Force max component initial, final = 0.884785 2.92675e-10 Final line search alpha, max atom move = 1 2.92675e-10 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.805 | 15.805 | 15.805 | 0.0 | 85.63 Neigh | 1.0021 | 1.0021 | 1.0021 | 0.0 | 5.43 Comm | 0.46688 | 0.46688 | 0.46688 | 0.0 | 2.53 Output | 0.00043678 | 0.00043678 | 0.00043678 | 0.0 | 0.00 Modify | 0.02235 | 0.02235 | 0.02235 | 0.0 | 0.12 Other | | 1.161 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43300 ave 43300 max 43300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43300 Ave neighs/atom = 373.276 Neighbor list builds = 126 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 336846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 336846 -404.11171 -404.11171 -238.83526 466.58804 21.338027 -1204.4318 -404.11171 0 336900 -404.11548 -404.11548 45.098767 89.133946 64.690937 -18.528584 -404.11548 0 337000 -404.11563 -404.11563 -1.3217871 -5.861589 -3.0810312 4.9772591 -404.11563 0 337100 -404.11564 -404.11564 0.86375326 4.1394893 4.083375 -5.6316046 -404.11564 0 337200 -404.11564 -404.11564 -0.4650561 -1.4058492 2.8971733 -2.8864924 -404.11564 0 337300 -404.11564 -404.11564 -0.95738226 1.5410419 -3.7612964 -0.65189229 -404.11564 0 337400 -404.11564 -404.11564 -0.98303411 -0.84801019 -0.84066039 -1.2604317 -404.11564 0 337500 -404.11564 -404.11564 -0.23534895 -0.24553129 -0.26265793 -0.19785764 -404.11564 0 337600 -404.11564 -404.11564 0.049295954 0.050616115 0.068849094 0.028422651 -404.11564 0 337700 -404.11564 -404.11564 1.8682362e-05 0.00092571738 -0.00087734818 7.6778785e-06 -404.11564 0 337800 -404.11564 -404.11564 4.2230981e-07 -6.150704e-07 -1.8555186e-06 3.7375185e-06 -404.11564 0 337900 -404.11564 -404.11564 4.1055148e-09 6.0898455e-09 5.7795872e-11 6.1689031e-09 -404.11564 0 337924 -404.11564 -404.11564 7.9876404e-10 1.836213e-09 5.126567e-10 4.7422448e-11 -404.11564 0 Loop time of 22.9269 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 = -404.111711496 -404.115642148 -404.115642148 Force two-norm initial, final = 1.15039 3.1306e-12 Force max component initial, final = 1.03015 1.56983e-12 Final line search alpha, max atom move = 1 1.56983e-12 Iterations, force evaluations = 1078 2156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.493 | 19.493 | 19.493 | 0.0 | 85.02 Neigh | 1.2972 | 1.2972 | 1.2972 | 0.0 | 5.66 Comm | 0.64631 | 0.64631 | 0.64631 | 0.0 | 2.82 Output | 0.00054288 | 0.00054288 | 0.00054288 | 0.0 | 0.00 Modify | 0.0024612 | 0.0024612 | 0.0024612 | 0.0 | 0.01 Other | | 1.487 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43272 ave 43272 max 43272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43272 Ave neighs/atom = 373.034 Neighbor list builds = 162 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 : 337924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 337924 -404.25233 -404.25233 -283.93536 480.8397 36.737703 -1369.3835 -404.25233 0 338000 -404.25734 -404.25734 -7.4292831 42.755665 -25.971333 -39.072181 -404.25734 0 338100 -404.25743 -404.25743 7.0836249 10.792193 -4.0874969 14.546179 -404.25743 0 338200 -404.25743 -404.25743 -1.6102704 -4.9962341 0.051368387 0.11405441 -404.25743 0 338300 -404.25743 -404.25743 0.0037898425 -0.065310735 -0.20209765 0.27877792 -404.25743 0 338400 -404.25743 -404.25743 -0.064187884 -0.079754938 0.011801296 -0.12461001 -404.25743 0 338500 -404.25743 -404.25743 -0.045340525 -0.00098090935 -0.020512629 -0.11452804 -404.25743 0 338522 -404.25743 -404.25743 0.022127674 0.0010618558 -0.0048045624 0.070125729 -404.25743 0 Loop time of 12.731 on 1 procs for 598 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.252327548 -404.257432514 -404.257432514 Force two-norm initial, final = 1.29307 6.06884e-05 Force max component initial, final = 1.17095 5.99733e-05 Final line search alpha, max atom move = 1 5.99733e-05 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.713 | 10.713 | 10.713 | 0.0 | 84.15 Neigh | 0.87311 | 0.87311 | 0.87311 | 0.0 | 6.86 Comm | 0.28972 | 0.28972 | 0.28972 | 0.0 | 2.28 Output | 0.00027561 | 0.00027561 | 0.00027561 | 0.0 | 0.00 Modify | 0.0013676 | 0.0013676 | 0.0013676 | 0.0 | 0.01 Other | | 0.854 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43304 ave 43304 max 43304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43304 Ave neighs/atom = 373.31 Neighbor list builds = 92 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 338522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 338522 -404.40522 -404.40522 -297.00653 494.98348 59.371367 -1445.3744 -404.40522 0 338600 -404.41105 -404.41105 -40.358546 -121.75285 -25.036817 25.714025 -404.41105 0 338700 -404.41119 -404.41119 2.6418576 1.1615146 0.82596267 5.9380955 -404.41119 0 338800 -404.41119 -404.41119 2.9525573 1.2594106 0.42481338 7.1734478 -404.41119 0 338900 -404.41119 -404.41119 1.1723345 3.0752733 -0.84080525 1.2825356 -404.41119 0 339000 -404.41119 -404.41119 0.062371522 -0.46713768 1.8794536 -1.2252013 -404.41119 0 339100 -404.41119 -404.41119 -0.18275711 0.29183806 -0.26052501 -0.57958438 -404.41119 0 339200 -404.41119 -404.41119 -0.10605784 -0.38173644 0.2360421 -0.17247918 -404.41119 0 339300 -404.41119 -404.41119 -0.060960874 -0.16521127 0.16533642 -0.18300777 -404.41119 0 339377 -404.41119 -404.41119 -0.0048730561 0.014004126 -0.031214708 0.0025914139 -404.41119 0 Loop time of 17.9285 on 1 procs for 855 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.405223242 -404.411192627 -404.411192627 Force two-norm initial, final = 1.36375 3.14372e-05 Force max component initial, final = 1.23557 2.66775e-05 Final line search alpha, max atom move = 1 2.66775e-05 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.634 | 15.634 | 15.634 | 0.0 | 87.20 Neigh | 0.71139 | 0.71139 | 0.71139 | 0.0 | 3.97 Comm | 0.53581 | 0.53581 | 0.53581 | 0.0 | 2.99 Output | 0.00038123 | 0.00038123 | 0.00038123 | 0.0 | 0.00 Modify | 0.0019355 | 0.0019355 | 0.0019355 | 0.0 | 0.01 Other | | 1.045 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43332 ave 43332 max 43332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43332 Ave neighs/atom = 373.552 Neighbor list builds = 102 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 : 339377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 339377 -404.56446 -404.56446 -311.89257 473.71888 78.222254 -1487.6189 -404.56446 0 339400 -404.56978 -404.56978 -230.58307 -368.87431 -345.30734 22.432431 -404.56978 0 339500 -404.57083 -404.57083 29.620326 5.4692041 23.95585 59.435925 -404.57083 0 339600 -404.57089 -404.57089 1.6529568 6.421982 3.5232509 -4.9863626 -404.57089 0 339700 -404.57089 -404.57089 -1.2736861 -0.71846548 -5.0578866 1.9552937 -404.57089 0 339800 -404.57089 -404.57089 -0.60746593 -1.9180856 0.44565747 -0.34996964 -404.57089 0 339900 -404.57089 -404.57089 -0.099971167 -2.7136188 0.20837888 2.2053265 -404.57089 0 340000 -404.57089 -404.57089 0.16795197 0.24444856 0.31897061 -0.059563268 -404.57089 0 340100 -404.57089 -404.57089 0.024530363 -0.10999963 -0.094635237 0.27822596 -404.57089 0 340128 -404.57089 -404.57089 -0.00010260096 -0.010158339 -0.0024625003 0.012313037 -404.57089 0 Loop time of 16.2266 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 = energy tolerance Energy initial, next-to-last, final = -404.564458573 -404.570894862 -404.570894862 Force two-norm initial, final = 1.39487 1.66419e-05 Force max component initial, final = 1.2713 1.05246e-05 Final line search alpha, max atom move = 1 1.05246e-05 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.741 | 13.741 | 13.741 | 0.0 | 84.68 Neigh | 1.0724 | 1.0724 | 1.0724 | 0.0 | 6.61 Comm | 0.52749 | 0.52749 | 0.52749 | 0.0 | 3.25 Output | 0.00037074 | 0.00037074 | 0.00037074 | 0.0 | 0.00 Modify | 0.042556 | 0.042556 | 0.042556 | 0.0 | 0.26 Other | | 0.8428 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43360 ave 43360 max 43360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43360 Ave neighs/atom = 373.793 Neighbor list builds = 136 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 : 340128 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340128 -404.72225 -404.72225 -281.66849 443.24431 135.17101 -1423.4208 -404.72225 0 340200 -404.72818 -404.72818 -33.7306 -17.959134 -2.766037 -80.466628 -404.72818 0 340300 -404.72838 -404.72838 -11.754522 -9.6860111 0.87947629 -26.45703 -404.72838 0 340400 -404.7284 -404.7284 4.671265 6.7226227 3.411931 3.8792412 -404.7284 0 340500 -404.7284 -404.7284 -3.0489619 -2.6368755 -3.5026315 -3.0073787 -404.7284 0 340600 -404.7284 -404.7284 -0.43023432 0.11100269 -1.0840835 -0.31762212 -404.7284 0 340700 -404.7284 -404.7284 -0.0037282662 -0.13396239 0.1641415 -0.041363905 -404.7284 0 340767 -404.7284 -404.7284 -0.019506853 0.0062209607 -0.014632829 -0.050108689 -404.7284 0 Loop time of 14.0475 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 = -404.722252525 -404.728398268 -404.728398268 Force two-norm initial, final = 1.33772 6.30737e-05 Force max component initial, final = 1.21607 4.28186e-05 Final line search alpha, max atom move = 1 4.28186e-05 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.781 | 11.781 | 11.781 | 0.0 | 83.86 Neigh | 1.142 | 1.142 | 1.142 | 0.0 | 8.13 Comm | 0.4866 | 0.4866 | 0.4866 | 0.0 | 3.46 Output | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.00 Modify | 0.0015585 | 0.0015585 | 0.0015585 | 0.0 | 0.01 Other | | 0.6364 | | | 4.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43388 ave 43388 max 43388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43388 Ave neighs/atom = 374.034 Neighbor list builds = 142 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 : 340767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 340767 -404.86888 -404.86888 -277.13528 310.14167 170.36951 -1311.917 -404.86888 0 340800 -404.87353 -404.87353 -72.860745 -133.07604 28.050117 -113.55631 -404.87353 0 340900 -404.87412 -404.87412 -45.624369 -104.07089 -72.041752 39.239539 -404.87412 0 341000 -404.87416 -404.87416 -6.6196772 -7.5643584 -14.187145 1.8924715 -404.87416 0 341100 -404.87416 -404.87416 3.18009 2.5084854 1.3714437 5.6603409 -404.87416 0 341200 -404.87416 -404.87416 1.2023888 -0.92269888 -0.044851136 4.5747165 -404.87416 0 341300 -404.87417 -404.87417 -0.046345241 -0.13087609 -0.11821837 0.11005875 -404.87417 0 341400 -404.87417 -404.87417 -0.002523291 -0.0034729604 -0.0031562804 -0.00094063212 -404.87417 0 341500 -404.87417 -404.87417 -9.775869e-05 -0.00011822058 -0.00011910764 -5.5947851e-05 -404.87417 0 341600 -404.87417 -404.87417 -2.7221517e-08 6.181906e-08 -6.586575e-08 -7.7617862e-08 -404.87417 0 341700 -404.87417 -404.87417 -3.7676155e-09 -1.1435242e-08 3.003311e-09 -2.8709154e-09 -404.87417 0 341767 -404.87417 -404.87417 1.392007e-09 4.767188e-09 -3.1385111e-09 2.5473441e-09 -404.87417 0 Loop time of 21.9045 on 1 procs for 1000 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.868884671 -404.874165167 -404.874165167 Force two-norm initial, final = 1.21607 6.84825e-12 Force max component initial, final = 1.12052 4.06989e-12 Final line search alpha, max atom move = 1 4.06989e-12 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.143 | 18.143 | 18.143 | 0.0 | 82.83 Neigh | 1.6966 | 1.6966 | 1.6966 | 0.0 | 7.75 Comm | 0.73117 | 0.73117 | 0.73117 | 0.0 | 3.34 Output | 0.00049615 | 0.00049615 | 0.00049615 | 0.0 | 0.00 Modify | 0.0022964 | 0.0022964 | 0.0022964 | 0.0 | 0.01 Other | | 1.331 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43408 ave 43408 max 43408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43408 Ave neighs/atom = 374.207 Neighbor list builds = 220 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 : 341767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 341767 -404.99463 -404.99463 -240.58054 174.08023 223.91898 -1119.7408 -404.99463 0 341800 -404.99821 -404.99821 -77.904223 -153.17877 -48.848958 -31.684936 -404.99821 0 341900 -404.9985 -404.9985 -1.4549628 -0.28181733 3.7113388 -7.7944099 -404.9985 0 342000 -404.99851 -404.99851 -0.29824977 0.12143048 -1.8862334 0.8700536 -404.99851 0 342100 -404.99851 -404.99851 -0.37532365 -1.0932876 0.084644828 -0.1173282 -404.99851 0 342200 -404.99851 -404.99851 0.093940899 0.1126051 0.067378508 0.10183909 -404.99851 0 342300 -404.99851 -404.99851 -0.028027446 0.085041792 0.062986608 -0.23211074 -404.99851 0 342400 -404.99851 -404.99851 0.0071797707 0.015408356 -0.0078874166 0.014018372 -404.99851 0 342497 -404.99851 -404.99851 1.5630835e-07 -4.3081199e-06 4.061786e-06 7.1525896e-07 -404.99851 0 Loop time of 15.6283 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 = -404.994634407 -404.998513982 -404.998513982 Force two-norm initial, final = 1.03397 2.86004e-08 Force max component initial, final = 0.956152 7.09873e-09 Final line search alpha, max atom move = 1 7.09873e-09 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.358 | 13.358 | 13.358 | 0.0 | 85.48 Neigh | 0.88521 | 0.88521 | 0.88521 | 0.0 | 5.66 Comm | 0.29137 | 0.29137 | 0.29137 | 0.0 | 1.86 Output | 0.0003438 | 0.0003438 | 0.0003438 | 0.0 | 0.00 Modify | 0.0016713 | 0.0016713 | 0.0016713 | 0.0 | 0.01 Other | | 1.091 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43412 ave 43412 max 43412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43412 Ave neighs/atom = 374.241 Neighbor list builds = 121 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 342497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 342497 -405.0906 -405.0906 -174.18534 18.826615 286.41593 -827.79856 -405.0906 0 342500 -405.09152 -405.09152 -307.59054 572.20764 -768.25514 -726.72412 -405.09152 0 342600 -405.09278 -405.09278 27.421183 -11.902162 24.91122 69.25449 -405.09278 0 342700 -405.09282 -405.09282 1.9879189 4.8206999 4.0820487 -2.9389918 -405.09282 0 342800 -405.09282 -405.09282 0.046321455 -0.72773545 1.3573599 -0.49066013 -405.09282 0 342900 -405.09282 -405.09282 -0.17701627 -0.21734068 -0.30483842 -0.008869702 -405.09282 0 343000 -405.09282 -405.09282 -0.26273525 -0.4449438 -0.59543523 0.25217328 -405.09282 0 343100 -405.09282 -405.09282 0.034436285 0.039222589 0.0033883557 0.060697911 -405.09282 0 343200 -405.09282 -405.09282 0.0022572812 0.012696627 -0.0047707735 -0.0011540094 -405.09282 0 343300 -405.09282 -405.09282 5.2724855e-08 6.604059e-07 -6.3762391e-07 1.3539258e-07 -405.09282 0 343400 -405.09282 -405.09282 5.6039285e-08 2.2293137e-08 7.4179963e-08 7.1644755e-08 -405.09282 0 343406 -405.09282 -405.09282 3.1136011e-09 1.4348132e-08 -2.3332569e-08 1.832524e-08 -405.09282 0 Loop time of 18.9572 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 = -405.090600095 -405.092821226 -405.092821226 Force two-norm initial, final = 0.784173 3.01834e-11 Force max component initial, final = 0.706718 1.99147e-11 Final line search alpha, max atom move = 1 1.99147e-11 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.468 | 16.468 | 16.468 | 0.0 | 86.87 Neigh | 0.89168 | 0.89168 | 0.89168 | 0.0 | 4.70 Comm | 0.3919 | 0.3919 | 0.3919 | 0.0 | 2.07 Output | 0.00050902 | 0.00050902 | 0.00050902 | 0.0 | 0.00 Modify | 0.0020547 | 0.0020547 | 0.0020547 | 0.0 | 0.01 Other | | 1.203 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43416 ave 43416 max 43416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43416 Ave neighs/atom = 374.276 Neighbor list builds = 94 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 343406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 343406 -405.15011 -405.15011 -118.16801 -180.20745 347.46155 -521.75814 -405.15011 0 343500 -405.15099 -405.15099 -30.556044 -31.891908 -6.7372036 -53.03902 -405.15099 0 343600 -405.15101 -405.15101 1.2826042 -0.21568521 4.5807871 -0.51728932 -405.15101 0 343700 -405.15101 -405.15101 -1.6588336 -3.066864 -3.624989 1.7153522 -405.15101 0 343800 -405.15101 -405.15101 -0.59433073 -0.40674386 -0.87264018 -0.50360814 -405.15101 0 343900 -405.15101 -405.15101 -0.087001524 -0.040862738 -0.1436383 -0.076503535 -405.15101 0 344000 -405.15101 -405.15101 -0.018871706 0.055108084 0.078754261 -0.19047746 -405.15101 0 344100 -405.15101 -405.15101 -0.019973935 0.0041352329 -0.055947649 -0.0081093882 -405.15101 0 344200 -405.15101 -405.15101 -0.030870564 -0.038328439 -0.0071718961 -0.047111358 -405.15101 0 344300 -405.15101 -405.15101 -0.0027764306 -0.015585382 0.015897278 -0.0086411873 -405.15101 0 344400 -405.15101 -405.15101 6.1153334e-05 0.0033452385 0.0021530772 -0.0053148558 -405.15101 0 344489 -405.15101 -405.15101 -1.0777145e-05 -0.0002012562 -0.00057817492 0.00074709968 -405.15101 0 Loop time of 22.1746 on 1 procs for 1083 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.150110012 -405.151008558 -405.151008558 Force two-norm initial, final = 0.575886 1.42226e-06 Force max component initial, final = 0.445378 6.3779e-07 Final line search alpha, max atom move = 1 6.3779e-07 Iterations, force evaluations = 1083 2166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.794 | 19.794 | 19.794 | 0.0 | 89.26 Neigh | 0.44324 | 0.44324 | 0.44324 | 0.0 | 2.00 Comm | 0.47731 | 0.47731 | 0.47731 | 0.0 | 2.15 Output | 0.00046468 | 0.00046468 | 0.00046468 | 0.0 | 0.00 Modify | 0.0024858 | 0.0024858 | 0.0024858 | 0.0 | 0.01 Other | | 1.457 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43392 ave 43392 max 43392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43392 Ave neighs/atom = 374.069 Neighbor list builds = 64 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 344489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 344489 -405.17066 -405.17066 -38.527337 -345.73084 400.64498 -170.49615 -405.17066 0 344500 -405.17081 -405.17081 1.4894607 50.447283 -8.0317747 -37.947126 -405.17081 0 344600 -405.17084 -405.17084 -3.0777629 0.33381918 0.62320423 -10.190312 -405.17084 0 344700 -405.17084 -405.17084 2.6987176 4.0752274 3.5324548 0.4884706 -405.17084 0 344800 -405.17084 -405.17084 -1.28583 -1.2671671 -0.4387196 -2.1516034 -405.17084 0 344900 -405.17084 -405.17084 0.17836154 0.21304478 0.21316979 0.10887004 -405.17084 0 345000 -405.17084 -405.17084 -0.12426941 -0.29010479 0.084903309 -0.16760674 -405.17084 0 345100 -405.17084 -405.17084 -0.023447893 0.073634949 -0.05325002 -0.090728608 -405.17084 0 345200 -405.17084 -405.17084 0.0074593515 -0.0096098383 0.0077231854 0.024264707 -405.17084 0 345300 -405.17084 -405.17084 -0.010608623 -0.0090626192 -0.011974294 -0.010788957 -405.17084 0 345400 -405.17084 -405.17084 -0.003716722 -0.0016736083 -0.004015302 -0.0054612557 -405.17084 0 345499 -405.17084 -405.17084 0.00016649904 -0.0050511746 -0.0067570421 0.012307714 -405.17084 0 Loop time of 20.4389 on 1 procs for 1010 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.17065516 -405.170837861 -405.170837861 Force two-norm initial, final = 0.477745 1.33057e-05 Force max component initial, final = 0.341963 1.05053e-05 Final line search alpha, max atom move = 1 1.05053e-05 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.379 | 18.379 | 18.379 | 0.0 | 89.92 Neigh | 0.321 | 0.321 | 0.321 | 0.0 | 1.57 Comm | 0.45887 | 0.45887 | 0.45887 | 0.0 | 2.25 Output | 0.00047469 | 0.00047469 | 0.00047469 | 0.0 | 0.00 Modify | 0.002229 | 0.002229 | 0.002229 | 0.0 | 0.01 Other | | 1.277 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43419 ave 43419 max 43419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43419 Ave neighs/atom = 374.302 Neighbor list builds = 28 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 345499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 345499 -405.15467 -405.15467 28.321385 -467.40303 434.54434 117.82284 -405.15467 0 345500 -405.15477 -405.15477 -44.216514 -4.6036103 -50.023947 -78.021984 -405.15477 0 345600 -405.15485 -405.15485 2.181155 3.463327 -1.9586685 5.0388065 -405.15485 0 345700 -405.15485 -405.15485 -0.34206875 0.56107823 0.16092146 -1.7482059 -405.15485 0 345800 -405.15485 -405.15485 -0.3518352 0.12931349 -1.3478871 0.16306797 -405.15485 0 345900 -405.15485 -405.15485 -1.7121798 -0.052650345 -2.9983515 -2.0855377 -405.15485 0 346000 -405.15485 -405.15485 -0.076918411 -0.1107967 -0.073412108 -0.046546422 -405.15485 0 346100 -405.15485 -405.15485 -0.066379489 -0.055234835 -0.10580374 -0.038099895 -405.15485 0 346200 -405.15485 -405.15485 -0.038098824 -0.017995147 -0.042543611 -0.053757715 -405.15485 0 346300 -405.15485 -405.15485 -0.018795296 -0.018485596 -0.019968426 -0.017931868 -405.15485 0 346400 -405.15485 -405.15485 -0.0056972346 -0.011643845 0.0029614447 -0.0084093035 -405.15485 0 346489 -405.15485 -405.15485 0.00095318928 -0.00095151508 0.0033298102 0.00048127272 -405.15485 0 Loop time of 19.9142 on 1 procs for 990 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.154665784 -405.154847634 -405.154847634 Force two-norm initial, final = 0.556076 4.04801e-06 Force max component initial, final = 0.398932 2.84138e-06 Final line search alpha, max atom move = 1 2.84138e-06 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.404 | 18.404 | 18.404 | 0.0 | 92.41 Neigh | 0.17889 | 0.17889 | 0.17889 | 0.0 | 0.90 Comm | 0.41182 | 0.41182 | 0.41182 | 0.0 | 2.07 Output | 0.020741 | 0.020741 | 0.020741 | 0.0 | 0.10 Modify | 0.0022688 | 0.0022688 | 0.0022688 | 0.0 | 0.01 Other | | 0.8969 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43388 ave 43388 max 43388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43388 Ave neighs/atom = 374.034 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 : 346489 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 346489 -405.10887 -405.10887 96.304464 -579.59921 448.65166 419.86094 -405.10887 0 346500 -405.10935 -405.10935 30.999317 -76.79866 75.5847 94.211913 -405.10935 0 346600 -405.10957 -405.10957 -12.606222 -23.459479 -22.933222 8.574035 -405.10957 0 346700 -405.10958 -405.10958 0.66543073 0.24058174 -0.3328806 2.088591 -405.10958 0 346800 -405.10958 -405.10958 0.75914359 1.2362844 1.380467 -0.33932066 -405.10958 0 346900 -405.10958 -405.10958 0.82912729 1.7724405 0.88967337 -0.17473198 -405.10958 0 347000 -405.10958 -405.10958 0.092316061 0.04378326 0.53471371 -0.30154879 -405.10958 0 347100 -405.10958 -405.10958 0.24642773 0.069940799 0.3571531 0.31218931 -405.10958 0 347200 -405.10958 -405.10958 5.429305e-06 -4.1729568e-05 -5.5660384e-05 0.00011367787 -405.10958 0 347252 -405.10958 -405.10958 4.720884e-08 -8.7634575e-08 2.277349e-07 1.5261915e-09 -405.10958 0 Loop time of 15.6818 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 = -405.108872884 -405.10957782 -405.10957782 Force two-norm initial, final = 0.730979 5.6647e-09 Force max component initial, final = 0.494701 9.24469e-10 Final line search alpha, max atom move = 1 9.24469e-10 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.842 | 13.842 | 13.842 | 0.0 | 88.26 Neigh | 0.53729 | 0.53729 | 0.53729 | 0.0 | 3.43 Comm | 0.2468 | 0.2468 | 0.2468 | 0.0 | 1.57 Output | 0.00038648 | 0.00038648 | 0.00038648 | 0.0 | 0.00 Modify | 0.0017662 | 0.0017662 | 0.0017662 | 0.0 | 0.01 Other | | 1.054 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43395 ave 43395 max 43395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43395 Ave neighs/atom = 374.095 Neighbor list builds = 58 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 347252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347252 -405.04447 -405.04447 122.90213 -9.2752881 -184.75388 562.73557 -405.04447 0 347300 -405.04546 -405.04546 54.397899 15.136151 98.623111 49.434434 -405.04546 0 347400 -405.04552 -405.04552 -0.26517694 -4.3545887 3.4752746 0.083783325 -405.04552 0 347500 -405.04553 -405.04553 -0.99641669 0.98805206 -6.7348717 2.7575696 -405.04553 0 347600 -405.04553 -405.04553 -1.1063014 -1.4697253 -1.1704617 -0.67871738 -405.04553 0 347700 -405.04553 -405.04553 -0.062888256 -0.040286058 0.037663466 -0.18604217 -405.04553 0 347800 -405.04553 -405.04553 0.35662072 0.56866719 0.21856949 0.28262547 -405.04553 0 347900 -405.04553 -405.04553 -0.074595135 -0.014248378 -0.11533456 -0.094202471 -405.04553 0 347994 -405.04553 -405.04553 -0.013289096 -0.041794211 -0.086568866 0.088495788 -405.04553 0 Loop time of 15.4635 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 = -405.044473029 -405.045526385 -405.045526385 Force two-norm initial, final = 0.531946 0.000112221 Force max component initial, final = 0.4804 7.5531e-05 Final line search alpha, max atom move = 1 7.5531e-05 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.496 | 13.496 | 13.496 | 0.0 | 87.28 Neigh | 0.60422 | 0.60422 | 0.60422 | 0.0 | 3.91 Comm | 0.28347 | 0.28347 | 0.28347 | 0.0 | 1.83 Output | 0.00035119 | 0.00035119 | 0.00035119 | 0.0 | 0.00 Modify | 0.0017145 | 0.0017145 | 0.0017145 | 0.0 | 0.01 Other | | 1.077 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43387 ave 43387 max 43387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43387 Ave neighs/atom = 374.026 Neighbor list builds = 74 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 347994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 347994 -404.96765 -404.96765 141.35608 -649.93214 385.11057 688.88981 -404.96765 0 348000 -404.96876 -404.96876 -25.252953 -9.2420757 254.56315 -321.07993 -404.96876 0 348100 -404.96931 -404.96931 3.1278898 2.3797973 -16.878966 23.882838 -404.96931 0 348200 -404.96932 -404.96932 -1.1791283 -2.1745259 -1.6282741 0.26541521 -404.96932 0 348300 -404.96932 -404.96932 0.1650639 -0.57652852 -0.44855915 1.5202794 -404.96932 0 348400 -404.96932 -404.96932 -0.14420853 -0.07846877 -0.024155088 -0.33000173 -404.96932 0 348500 -404.96932 -404.96932 -0.028473938 -0.013807281 -0.039864183 -0.031750351 -404.96932 0 348600 -404.96932 -404.96932 -0.012616621 -0.010917254 -0.015621323 -0.011311286 -404.96932 0 348700 -404.96932 -404.96932 -0.0029900397 -0.0020889754 -0.0034964609 -0.0033846829 -404.96932 0 348800 -404.96932 -404.96932 -1.1798425e-05 -9.7399863e-06 -1.3268482e-05 -1.2386805e-05 -404.96932 0 348844 -404.96932 -404.96932 -5.3662426e-10 7.621676e-09 -5.2022358e-09 -4.029313e-09 -404.96932 0 Loop time of 18.0534 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 = -404.967648324 -404.969322071 -404.969322071 Force two-norm initial, final = 0.89542 6.26973e-11 Force max component initial, final = 0.588094 1.64534e-11 Final line search alpha, max atom move = 1 1.64534e-11 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.561 | 15.561 | 15.561 | 0.0 | 86.20 Neigh | 1.0399 | 1.0399 | 1.0399 | 0.0 | 5.76 Comm | 0.49437 | 0.49437 | 0.49437 | 0.0 | 2.74 Output | 0.020845 | 0.020845 | 0.020845 | 0.0 | 0.12 Modify | 0.001956 | 0.001956 | 0.001956 | 0.0 | 0.01 Other | | 0.9351 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43390 ave 43390 max 43390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43390 Ave neighs/atom = 374.052 Neighbor list builds = 132 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 348844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 348844 -404.88214 -404.88214 166.44162 -661.05392 365.5339 794.84489 -404.88214 0 348900 -404.88406 -404.88406 0.51992755 65.027042 -47.281381 -16.185879 -404.88406 0 349000 -404.88412 -404.88412 4.1614418 -12.006289 14.756084 9.7345304 -404.88412 0 349100 -404.88413 -404.88413 0.6150015 3.6517439 4.1873223 -5.9940617 -404.88413 0 349200 -404.88413 -404.88413 0.019482554 0.5747558 -0.23486042 -0.28144772 -404.88413 0 349300 -404.88413 -404.88413 -0.013814667 -0.0098466084 -0.19511545 0.16351805 -404.88413 0 349400 -404.88413 -404.88413 0.00017159334 -0.0050650791 0.00051110991 0.0050687492 -404.88413 0 349500 -404.88413 -404.88413 -0.009626347 -0.02381919 -0.022437295 0.017377445 -404.88413 0 349539 -404.88413 -404.88413 -0.0024609247 -0.0023387922 -0.0024284013 -0.0026155805 -404.88413 0 Loop time of 14.7268 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 = -404.882141971 -404.88412621 -404.88412621 Force two-norm initial, final = 0.96271 4.07241e-06 Force max component initial, final = 0.678697 2.23308e-06 Final line search alpha, max atom move = 1 2.23308e-06 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.585 | 12.585 | 12.585 | 0.0 | 85.46 Neigh | 0.8225 | 0.8225 | 0.8225 | 0.0 | 5.59 Comm | 0.35638 | 0.35638 | 0.35638 | 0.0 | 2.42 Output | 0.00032187 | 0.00032187 | 0.00032187 | 0.0 | 0.00 Modify | 0.0016427 | 0.0016427 | 0.0016427 | 0.0 | 0.01 Other | | 0.9611 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43374 ave 43374 max 43374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43374 Ave neighs/atom = 373.914 Neighbor list builds = 102 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 349539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 349539 -404.79673 -404.79673 168.27444 -627.71145 320.87964 811.65512 -404.79673 0 349600 -404.79866 -404.79866 -6.6518973 -14.228639 -23.871987 18.144933 -404.79866 0 349700 -404.7987 -404.7987 0.26434165 -3.6463966 2.0003913 2.4390302 -404.7987 0 349800 -404.79871 -404.79871 -0.82354775 -1.716544 -1.0143141 0.26021488 -404.79871 0 349900 -404.79871 -404.79871 -0.70627122 -1.6179168 -1.5029182 1.0020213 -404.79871 0 350000 -404.79871 -404.79871 0.20473194 0.73245218 -0.0048727248 -0.11338363 -404.79871 0 350100 -404.79871 -404.79871 -0.019998828 -0.30186537 0.13583302 0.10603587 -404.79871 0 350200 -404.79871 -404.79871 0.0087828371 -0.014025256 0.0015756035 0.038798164 -404.79871 0 350300 -404.79871 -404.79871 -0.00038001596 0.0070231415 0.0045972129 -0.012760402 -404.79871 0 350400 -404.79871 -404.79871 4.0078074e-06 4.0598952e-06 3.631248e-06 4.332279e-06 -404.79871 0 350475 -404.79871 -404.79871 -2.2608123e-09 -9.9413256e-09 -9.2994098e-10 4.0888297e-09 -404.79871 0 Loop time of 19.2466 on 1 procs for 936 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.796734398 -404.798705456 -404.798705456 Force two-norm initial, final = 0.94514 1.84432e-11 Force max component initial, final = 0.693142 8.4935e-12 Final line search alpha, max atom move = 1 8.4935e-12 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.918 | 16.918 | 16.918 | 0.0 | 87.90 Neigh | 0.52976 | 0.52976 | 0.52976 | 0.0 | 2.75 Comm | 0.50742 | 0.50742 | 0.50742 | 0.0 | 2.64 Output | 0.00046825 | 0.00046825 | 0.00046825 | 0.0 | 0.00 Modify | 0.0021217 | 0.0021217 | 0.0021217 | 0.0 | 0.01 Other | | 1.288 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43406 ave 43406 max 43406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43406 Ave neighs/atom = 374.19 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 350475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 350475 -404.71868 -404.71868 146.4962 -561.52314 268.10907 732.90266 -404.71868 0 350500 -404.72016 -404.72016 5.5848323 12.049623 19.739454 -15.03458 -404.72016 0 350600 -404.72029 -404.72029 -4.4260034 2.5726943 -13.433207 -2.4174975 -404.72029 0 350700 -404.7203 -404.7203 0.96781731 -0.37175263 -2.518559 5.7937636 -404.7203 0 350800 -404.7203 -404.7203 -0.43144769 0.66704539 -0.85610086 -1.1052876 -404.7203 0 350900 -404.7203 -404.7203 -0.20314614 -0.22744122 -0.095061641 -0.28693554 -404.7203 0 351000 -404.7203 -404.7203 0.15910979 0.10296292 0.13625766 0.23810879 -404.7203 0 351100 -404.7203 -404.7203 0.020720145 0.060929348 0.042129018 -0.04089793 -404.7203 0 351200 -404.7203 -404.7203 0.0017820203 0.010267377 -0.0076747239 0.0027534084 -404.7203 0 351300 -404.7203 -404.7203 2.8623344e-07 2.0964351e-07 1.4199758e-07 5.0705925e-07 -404.7203 0 351374 -404.7203 -404.7203 -8.3707163e-09 1.609455e-09 7.1399974e-09 -3.3861601e-08 -404.7203 0 Loop time of 18.9375 on 1 procs for 899 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.718675944 -404.720300348 -404.720300348 Force two-norm initial, final = 0.846408 6.34257e-11 Force max component initial, final = 0.625977 2.89182e-11 Final line search alpha, max atom move = 1 2.89182e-11 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.061 | 16.061 | 16.061 | 0.0 | 84.81 Neigh | 1.0556 | 1.0556 | 1.0556 | 0.0 | 5.57 Comm | 0.4441 | 0.4441 | 0.4441 | 0.0 | 2.35 Output | 0.020936 | 0.020936 | 0.020936 | 0.0 | 0.11 Modify | 0.0020859 | 0.0020859 | 0.0020859 | 0.0 | 0.01 Other | | 1.353 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 Neighbor list builds = 116 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 : 351374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 351374 -404.65351 -404.65351 128.5212 -449.85772 216.85754 618.56376 -404.65351 0 351400 -404.65452 -404.65452 -13.318172 41.456107 -78.803379 -2.6072426 -404.65452 0 351500 -404.65462 -404.65462 0.84989889 9.0359456 -1.3267376 -5.1595113 -404.65462 0 351600 -404.65463 -404.65463 0.80796735 -0.91681677 4.0929033 -0.75218448 -404.65463 0 351700 -404.65463 -404.65463 -1.4274274 -2.1423759 -0.84197529 -1.2979309 -404.65463 0 351800 -404.65463 -404.65463 0.54022336 0.8893781 0.41715957 0.3141324 -404.65463 0 351900 -404.65463 -404.65463 -0.066634204 0.3189131 -0.42475674 -0.094058964 -404.65463 0 352000 -404.65463 -404.65463 0.053102136 0.065216005 0.060531017 0.033559386 -404.65463 0 352100 -404.65463 -404.65463 0.016354138 0.024180855 -0.0050225382 0.029904097 -404.65463 0 352200 -404.65463 -404.65463 0.0042743036 -0.0021963284 0.01038977 0.0046294691 -404.65463 0 352300 -404.65463 -404.65463 0.0026276741 0.0066721318 0.00047464611 0.00073624429 -404.65463 0 352400 -404.65463 -404.65463 0.0010362845 0.00162613 0.0014981705 -1.5447007e-05 -404.65463 0 352500 -404.65463 -404.65463 -3.2938047e-05 -1.2258391e-05 -6.4658192e-05 -2.1897557e-05 -404.65463 0 352559 -404.65463 -404.65463 -4.4990283e-08 -1.7412124e-06 1.79348e-06 -1.8723838e-07 -404.65463 0 Loop time of 24.2632 on 1 procs for 1185 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.653506906 -404.654634409 -404.654634409 Force two-norm initial, final = 0.700479 2.18647e-09 Force max component initial, final = 0.528387 1.53201e-09 Final line search alpha, max atom move = 1 1.53201e-09 Iterations, force evaluations = 1185 2370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.321 | 21.321 | 21.321 | 0.0 | 87.87 Neigh | 0.6964 | 0.6964 | 0.6964 | 0.0 | 2.87 Comm | 0.59408 | 0.59408 | 0.59408 | 0.0 | 2.45 Output | 0.00058627 | 0.00058627 | 0.00058627 | 0.0 | 0.00 Modify | 0.002749 | 0.002749 | 0.002749 | 0.0 | 0.01 Other | | 1.648 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43370 ave 43370 max 43370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43370 Ave neighs/atom = 373.879 Neighbor list builds = 84 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 352559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 352559 -404.60503 -404.60503 99.857095 -325.48753 159.49414 465.56467 -404.60503 0 352600 -404.60561 -404.60561 32.081623 13.183521 71.540578 11.52077 -404.60561 0 352700 -404.60566 -404.60566 -2.6021581 -0.38040434 -3.0323575 -4.3937124 -404.60566 0 352800 -404.60567 -404.60567 1.0320397 1.7556776 1.5539942 -0.21355268 -404.60567 0 352900 -404.60567 -404.60567 -0.7116869 0.011669064 -1.1107051 -1.0360247 -404.60567 0 353000 -404.60567 -404.60567 -0.35379167 -0.29123607 -0.68013812 -0.090000829 -404.60567 0 353100 -404.60567 -404.60567 0.071072798 0.060988896 0.069790539 0.08243896 -404.60567 0 353200 -404.60567 -404.60567 -0.006357626 0.00026496178 -0.018781009 -0.00055683095 -404.60567 0 353300 -404.60567 -404.60567 -7.2063232e-05 -0.00046775458 -0.00067138364 0.00092294852 -404.60567 0 353400 -404.60567 -404.60567 -7.2938879e-08 -1.3693121e-07 -3.7359401e-08 -4.4526029e-08 -404.60567 0 353500 -404.60567 -404.60567 -2.7152914e-08 -6.2567182e-08 -4.0278037e-08 2.1386476e-08 -404.60567 0 353536 -404.60567 -404.60567 -2.4309138e-08 -6.4350195e-08 -4.4866595e-09 -4.0905583e-09 -404.60567 0 Loop time of 20.1061 on 1 procs for 977 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.605031988 -404.605666169 -404.605666169 Force two-norm initial, final = 0.519908 6.0308e-11 Force max component initial, final = 0.397735 5.49875e-11 Final line search alpha, max atom move = 1 5.49875e-11 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.618 | 17.618 | 17.618 | 0.0 | 87.63 Neigh | 0.68474 | 0.68474 | 0.68474 | 0.0 | 3.41 Comm | 0.51535 | 0.51535 | 0.51535 | 0.0 | 2.56 Output | 0.00048423 | 0.00048423 | 0.00048423 | 0.0 | 0.00 Modify | 0.0022707 | 0.0022707 | 0.0022707 | 0.0 | 0.01 Other | | 1.285 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43366 ave 43366 max 43366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43366 Ave neighs/atom = 373.845 Neighbor list builds = 72 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 353536 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 353536 -404.576 -404.576 56.057064 -189.42021 68.436349 289.15505 -404.576 0 353600 -404.57623 -404.57623 -2.4024307 4.2052038 -6.9188346 -4.4936615 -404.57623 0 353700 -404.57623 -404.57623 -0.67026602 -2.7015172 -0.87762758 1.5683468 -404.57623 0 353800 -404.57623 -404.57623 -0.78901028 -3.2488995 0.1826744 0.69919425 -404.57623 0 353900 -404.57623 -404.57623 -0.21716709 -0.23689142 -0.2980476 -0.11656225 -404.57623 0 354000 -404.57623 -404.57623 -0.034363902 -0.042075768 -0.0054849771 -0.055530959 -404.57623 0 354075 -404.57623 -404.57623 0.0004575738 0.0058420392 0.0017527093 -0.0062220271 -404.57623 0 Loop time of 10.9663 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 = -404.575999021 -404.576232123 -404.576232123 Force two-norm initial, final = 0.310541 2.90026e-05 Force max component initial, final = 0.247049 6.21217e-06 Final line search alpha, max atom move = 1 6.21217e-06 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9087 | 9.9087 | 9.9087 | 0.0 | 90.36 Neigh | 0.17243 | 0.17243 | 0.17243 | 0.0 | 1.57 Comm | 0.38502 | 0.38502 | 0.38502 | 0.0 | 3.51 Output | 0.016619 | 0.016619 | 0.016619 | 0.0 | 0.15 Modify | 0.021602 | 0.021602 | 0.021602 | 0.0 | 0.20 Other | | 0.462 | | | 4.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 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 : 354075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354075 -404.56803 -404.56803 14.645281 -42.937771 12.846064 74.027551 -404.56803 0 354100 -404.56805 -404.56805 0.19793589 23.27859 -4.9926919 -17.69209 -404.56805 0 354200 -404.56806 -404.56806 1.3991614 0.2620462 0.99823688 2.937201 -404.56806 0 354300 -404.56806 -404.56806 -0.088984233 -0.018586187 -0.65786363 0.40949712 -404.56806 0 354400 -404.56806 -404.56806 -0.038919146 0.0094065044 -0.0028469187 -0.12331702 -404.56806 0 354500 -404.56806 -404.56806 0.023585801 0.082664443 0.03780717 -0.049714212 -404.56806 0 354587 -404.56806 -404.56806 0.018893484 0.025677266 0.018194814 0.012808373 -404.56806 0 Loop time of 10.3307 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 = -404.568031799 -404.568055679 -404.568055679 Force two-norm initial, final = 0.0779174 3.30816e-05 Force max component initial, final = 0.0632512 2.19402e-05 Final line search alpha, max atom move = 1 2.19402e-05 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3465 | 9.3465 | 9.3465 | 0.0 | 90.47 Neigh | 0.05627 | 0.05627 | 0.05627 | 0.0 | 0.54 Comm | 0.26301 | 0.26301 | 0.26301 | 0.0 | 2.55 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.00 Modify | 0.0011184 | 0.0011184 | 0.0011184 | 0.0 | 0.01 Other | | 0.6635 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 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 : 354587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 354587 -404.58149 -404.58149 -11.91538 115.79569 -36.891473 -114.65036 -404.58149 0 354600 -404.58153 -404.58153 6.6369822 -3.9905294 -13.603662 37.505138 -404.58153 0 354700 -404.58154 -404.58154 1.3970763 4.2279797 -0.0047261555 -0.032024739 -404.58154 0 354800 -404.58154 -404.58154 -0.22572183 0.078595512 -0.88299134 0.12723035 -404.58154 0 354900 -404.58154 -404.58154 -0.019729842 0.11566809 -0.31014595 0.13528833 -404.58154 0 355000 -404.58154 -404.58154 -0.042028439 -0.098692153 -0.090412566 0.0630194 -404.58154 0 355100 -404.58154 -404.58154 -0.021901562 -0.019506867 -0.0067408178 -0.039457002 -404.58154 0 355200 -404.58154 -404.58154 -0.0063038889 -0.021451949 0.011425178 -0.0088848954 -404.58154 0 355300 -404.58154 -404.58154 -0.00025011843 0.011991643 -0.010133909 -0.0026080889 -404.58154 0 355329 -404.58154 -404.58154 3.6255313e-05 2.2690064e-05 -1.235635e-05 9.8432226e-05 -404.58154 0 Loop time of 15.0463 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 = -404.581485074 -404.581543339 -404.581543339 Force two-norm initial, final = 0.147948 3.32709e-07 Force max component initial, final = 0.0989408 8.41068e-08 Final line search alpha, max atom move = 1 8.41068e-08 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.459 | 13.459 | 13.459 | 0.0 | 89.45 Neigh | 0.24501 | 0.24501 | 0.24501 | 0.0 | 1.63 Comm | 0.47958 | 0.47958 | 0.47958 | 0.0 | 3.19 Output | 0.016741 | 0.016741 | 0.016741 | 0.0 | 0.11 Modify | 0.0017254 | 0.0017254 | 0.0017254 | 0.0 | 0.01 Other | | 0.8444 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 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 : 355329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355329 -404.61567 -404.61567 -67.453381 221.93102 -99.92415 -324.36702 -404.61567 0 355400 -404.61597 -404.61597 6.4948673 4.3602143 -2.0917639 17.216152 -404.61597 0 355500 -404.61598 -404.61598 -0.53638206 -1.5329654 -0.16090358 0.084722765 -404.61598 0 355600 -404.61598 -404.61598 1.1912995 2.4311762 1.9438053 -0.80108303 -404.61598 0 355700 -404.61598 -404.61598 0.0090403937 0.0061698189 -0.022765411 0.043716773 -404.61598 0 355800 -404.61598 -404.61598 0.00066191602 -0.00070366478 0.0023196615 0.00036975138 -404.61598 0 355900 -404.61598 -404.61598 -4.1770707e-07 5.4038474e-06 -8.3607265e-06 1.703758e-06 -404.61598 0 355981 -404.61598 -404.61598 -4.7064484e-09 5.1007463e-09 -1.2006754e-08 -7.2133376e-09 -404.61598 0 Loop time of 13.4407 on 1 procs for 652 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.615665019 -404.615983239 -404.615983239 Force two-norm initial, final = 0.358104 1.4332e-10 Force max component initial, final = 0.27715 3.37418e-11 Final line search alpha, max atom move = 1 3.37418e-11 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.888 | 11.888 | 11.888 | 0.0 | 88.45 Neigh | 0.37302 | 0.37302 | 0.37302 | 0.0 | 2.78 Comm | 0.32767 | 0.32767 | 0.32767 | 0.0 | 2.44 Output | 0.00032091 | 0.00032091 | 0.00032091 | 0.0 | 0.00 Modify | 0.0014937 | 0.0014937 | 0.0014937 | 0.0 | 0.01 Other | | 0.8498 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43432 ave 43432 max 43432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43432 Ave neighs/atom = 374.414 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 : 355981 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 355981 -404.66859 -404.66859 -111.98966 344.75606 -179.15702 -501.56803 -404.66859 0 356000 -404.66923 -404.66923 -40.473241 -55.279499 -47.860643 -18.27958 -404.66923 0 356100 -404.66934 -404.66934 1.9318789 0.76577952 -1.6989838 6.728841 -404.66934 0 356200 -404.66935 -404.66935 0.54440226 -0.9439094 -1.4954125 4.0725287 -404.66935 0 356300 -404.66935 -404.66935 -0.57761785 -1.1413036 -0.32495663 -0.26659337 -404.66935 0 356400 -404.66935 -404.66935 1.1475955 0.83265736 2.9828307 -0.37270154 -404.66935 0 356500 -404.66935 -404.66935 -0.024795055 -0.0048583882 0.011583465 -0.081110241 -404.66935 0 356600 -404.66935 -404.66935 -0.0087472281 -0.02247077 -0.02715987 0.023388957 -404.66935 0 356700 -404.66935 -404.66935 0.014526185 0.074010072 0.016779314 -0.047210831 -404.66935 0 356800 -404.66935 -404.66935 6.9930069e-05 0.00010062221 8.6045654e-05 2.3122342e-05 -404.66935 0 356896 -404.66935 -404.66935 1.5245992e-08 6.2480111e-08 1.4007437e-07 -1.568165e-07 -404.66935 0 Loop time of 18.9727 on 1 procs for 915 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.668589338 -404.669347486 -404.669347486 Force two-norm initial, final = 0.559405 1.89151e-10 Force max component initial, final = 0.428531 1.3399e-10 Final line search alpha, max atom move = 1 1.3399e-10 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.466 | 16.466 | 16.466 | 0.0 | 86.79 Neigh | 0.77911 | 0.77911 | 0.77911 | 0.0 | 4.11 Comm | 0.41398 | 0.41398 | 0.41398 | 0.0 | 2.18 Output | 0.00042892 | 0.00042892 | 0.00042892 | 0.0 | 0.00 Modify | 0.022481 | 0.022481 | 0.022481 | 0.0 | 0.12 Other | | 1.291 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43448 ave 43448 max 43448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43448 Ave neighs/atom = 374.552 Neighbor list builds = 82 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 356896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 356896 -404.73743 -404.73743 -147.77161 449.49774 -244.67073 -648.14185 -404.73743 0 356900 -404.73819 -404.73819 352.44862 448.06951 203.368 405.90836 -404.73819 0 357000 -404.73868 -404.73868 13.57153 40.601645 1.3015708 -1.1886253 -404.73868 0 357100 -404.7387 -404.7387 2.8576035 -0.11697705 -0.65328872 9.3430764 -404.7387 0 357200 -404.7387 -404.7387 0.35807161 0.17308149 -0.83755715 1.7386905 -404.7387 0 357300 -404.7387 -404.7387 -0.24242152 -0.19286721 -0.15351373 -0.38088364 -404.7387 0 357400 -404.7387 -404.7387 -0.70052861 0.10817985 -0.84467342 -1.3650923 -404.7387 0 357500 -404.7387 -404.7387 -0.010759853 -0.0050004349 -0.013651161 -0.013627963 -404.7387 0 357600 -404.7387 -404.7387 0.00010084072 0.0026767238 -8.7310842e-05 -0.0022868908 -404.7387 0 357700 -404.7387 -404.7387 -8.7795805e-08 -1.8827715e-07 1.6863433e-09 -7.6796605e-08 -404.7387 0 357774 -404.7387 -404.7387 2.6595634e-08 -2.2867542e-09 1.2448772e-07 -4.2414067e-08 -404.7387 0 Loop time of 18.4705 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 = -404.737432236 -404.73870334 -404.73870334 Force two-norm initial, final = 0.727521 1.14945e-10 Force max component initial, final = 0.553708 1.0635e-10 Final line search alpha, max atom move = 1 1.0635e-10 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.922 | 15.922 | 15.922 | 0.0 | 86.20 Neigh | 0.85915 | 0.85915 | 0.85915 | 0.0 | 4.65 Comm | 0.55928 | 0.55928 | 0.55928 | 0.0 | 3.03 Output | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.00 Modify | 0.001955 | 0.001955 | 0.001955 | 0.0 | 0.01 Other | | 1.128 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43480 ave 43480 max 43480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43480 Ave neighs/atom = 374.828 Neighbor list builds = 106 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 : 357774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 357774 -404.81764 -404.81764 -164.84445 541.09037 -284.07297 -751.55076 -404.81764 0 357800 -404.81916 -404.81916 -58.565565 16.885991 -201.1059 8.5232177 -404.81916 0 357900 -404.81935 -404.81935 4.4977555 6.1902416 11.322947 -4.0199222 -404.81935 0 358000 -404.81936 -404.81936 -0.036003548 2.2671942 -0.86883978 -1.5063651 -404.81936 0 358100 -404.81936 -404.81936 1.6753491 1.9717124 3.986478 -0.93214316 -404.81936 0 358200 -404.81936 -404.81936 0.59430276 0.89735784 0.35297535 0.5325751 -404.81936 0 358300 -404.81936 -404.81936 0.058789798 0.10011684 0.050866426 0.02538613 -404.81936 0 358400 -404.81936 -404.81936 0.13714213 0.20059724 0.076288555 0.13454061 -404.81936 0 358500 -404.81936 -404.81936 0.025293015 0.03371061 0.048724634 -0.0065562002 -404.81936 0 358600 -404.81936 -404.81936 -0.021877798 0.012927623 -0.01464171 -0.063919306 -404.81936 0 358700 -404.81936 -404.81936 0.0078786574 -0.0033124698 -0.00067119029 0.027619632 -404.81936 0 358800 -404.81936 -404.81936 -0.001141913 -0.0040195353 0.011107424 -0.010513628 -404.81936 0 358900 -404.81936 -404.81936 -0.00034408356 0.0004437437 0.0033093061 -0.0047853005 -404.81936 0 359000 -404.81936 -404.81936 -4.9676644e-08 8.4157431e-07 -1.2346744e-06 2.440702e-07 -404.81936 0 359053 -404.81936 -404.81936 -1.2679693e-08 -1.1878211e-08 -1.1015691e-08 -1.5145177e-08 -404.81936 0 Loop time of 26.3428 on 1 procs for 1279 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.817639826 -404.819360202 -404.819360202 Force two-norm initial, final = 0.852419 4.40299e-11 Force max component initial, final = 0.64197 1.39069e-11 Final line search alpha, max atom move = 1 1.39069e-11 Iterations, force evaluations = 1279 2558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.631 | 23.631 | 23.631 | 0.0 | 89.71 Neigh | 0.53602 | 0.53602 | 0.53602 | 0.0 | 2.03 Comm | 0.7524 | 0.7524 | 0.7524 | 0.0 | 2.86 Output | 0.00067401 | 0.00067401 | 0.00067401 | 0.0 | 0.00 Modify | 0.0029016 | 0.0029016 | 0.0029016 | 0.0 | 0.01 Other | | 1.42 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43492 ave 43492 max 43492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43492 Ave neighs/atom = 374.931 Neighbor list builds = 92 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 359053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359053 -404.90339 -404.90339 -158.77504 626.82289 -323.486 -779.662 -404.90339 0 359100 -404.90527 -404.90527 6.7695496 3.123421 4.9265777 12.25865 -404.90527 0 359200 -404.90534 -404.90534 6.87623 0.52854254 9.9479754 10.152172 -404.90534 0 359300 -404.90534 -404.90534 0.5449409 -0.66865393 3.5458385 -1.2423619 -404.90534 0 359400 -404.90534 -404.90534 -0.15760219 -0.44454948 0.37670633 -0.40496341 -404.90534 0 359500 -404.90534 -404.90534 -0.45053582 -1.5765401 -0.069766887 0.29469956 -404.90534 0 359600 -404.90534 -404.90534 -0.0089564013 -0.020576404 0.0070871518 -0.013379952 -404.90534 0 359635 -404.90534 -404.90534 0.088658099 0.11605194 0.019440974 0.13048139 -404.90534 0 Loop time of 12.3199 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 = -404.903393867 -404.905344129 -404.905344129 Force two-norm initial, final = 0.923702 0.000152156 Force max component initial, final = 0.66589 0.000111456 Final line search alpha, max atom move = 1 0.000111456 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.728 | 10.728 | 10.728 | 0.0 | 87.08 Neigh | 0.55647 | 0.55647 | 0.55647 | 0.0 | 4.52 Comm | 0.34069 | 0.34069 | 0.34069 | 0.0 | 2.77 Output | 0.00030899 | 0.00030899 | 0.00030899 | 0.0 | 0.00 Modify | 0.0013454 | 0.0013454 | 0.0013454 | 0.0 | 0.01 Other | | 0.6928 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43496 ave 43496 max 43496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43496 Ave neighs/atom = 374.966 Neighbor list builds = 74 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 359635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 359635 -404.9869 -404.9869 -159.36756 632.5815 -357.23975 -753.44443 -404.9869 0 359700 -404.98866 -404.98866 -9.3859192 14.596963 38.427564 -81.182284 -404.98866 0 359800 -404.98876 -404.98876 3.7679245 10.685939 -0.14815532 0.76598978 -404.98876 0 359900 -404.98877 -404.98877 -1.8164738 -1.0573018 -1.0011768 -3.3909428 -404.98877 0 360000 -404.98877 -404.98877 0.53756444 0.66944017 0.69000694 0.2532462 -404.98877 0 360100 -404.98877 -404.98877 0.29036914 -0.14545692 0.13072257 0.88584176 -404.98877 0 360200 -404.98877 -404.98877 0.22087739 0.16209728 0.32243908 0.17809582 -404.98877 0 360300 -404.98877 -404.98877 -0.0013322726 0.0056434699 -0.0035603935 -0.0060798942 -404.98877 0 360400 -404.98877 -404.98877 9.7746519e-05 0.00015642293 0.00014326756 -6.4509323e-06 -404.98877 0 360471 -404.98877 -404.98877 -1.4162561e-07 5.7254077e-07 5.2252301e-07 -1.5199406e-06 -404.98877 0 Loop time of 17.7116 on 1 procs for 836 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.986899975 -404.988768797 -404.988768797 Force two-norm initial, final = 0.918155 1.46419e-09 Force max component initial, final = 0.64341 1.29813e-09 Final line search alpha, max atom move = 1 1.29813e-09 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.343 | 15.343 | 15.343 | 0.0 | 86.63 Neigh | 0.92342 | 0.92342 | 0.92342 | 0.0 | 5.21 Comm | 0.40931 | 0.40931 | 0.40931 | 0.0 | 2.31 Output | 0.00037789 | 0.00037789 | 0.00037789 | 0.0 | 0.00 Modify | 0.0018423 | 0.0018423 | 0.0018423 | 0.0 | 0.01 Other | | 1.034 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7236 ave 7236 max 7236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43496 ave 43496 max 43496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43496 Ave neighs/atom = 374.966 Neighbor list builds = 112 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 360471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 360471 -405.05931 -405.05931 -138.29642 604.71281 -376.10414 -643.49793 -405.05931 0 360500 -405.06063 -405.06063 -7.4366417 -2.7156993 -17.585647 -2.0085784 -405.06063 0 360600 -405.06076 -405.06076 -0.9605571 -4.827006 -4.3834149 6.3287495 -405.06076 0 360700 -405.06077 -405.06077 -2.8414716 -3.8668091 -3.6935267 -0.96407892 -405.06077 0 360800 -405.06077 -405.06077 0.5057865 3.4851224 -1.1284863 -0.83927659 -405.06077 0 360900 -405.06077 -405.06077 0.29403008 -0.14974839 0.6078621 0.42397653 -405.06077 0 361000 -405.06077 -405.06077 0.11859588 -0.13896251 0.20374693 0.29100322 -405.06077 0 361100 -405.06077 -405.06077 0.018048347 0.0086614775 0.022069532 0.023414032 -405.06077 0 361200 -405.06077 -405.06077 -1.7893575e-06 3.548444e-05 4.5872994e-05 -8.6725506e-05 -405.06077 0 361300 -405.06077 -405.06077 8.7309728e-08 -2.2371112e-07 3.5421589e-07 1.3142441e-07 -405.06077 0 361343 -405.06077 -405.06077 5.0924221e-09 4.9239508e-09 1.0678111e-08 -3.2479591e-10 -405.06077 0 Loop time of 18.5374 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 = -405.059305066 -405.060769315 -405.060769315 Force two-norm initial, final = 0.839377 1.1998e-11 Force max component initial, final = 0.549447 9.11884e-12 Final line search alpha, max atom move = 1 9.11884e-12 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.089 | 16.089 | 16.089 | 0.0 | 86.79 Neigh | 0.84543 | 0.84543 | 0.84543 | 0.0 | 4.56 Comm | 0.40021 | 0.40021 | 0.40021 | 0.0 | 2.16 Output | 0.00045896 | 0.00045896 | 0.00045896 | 0.0 | 0.00 Modify | 0.0019679 | 0.0019679 | 0.0019679 | 0.0 | 0.01 Other | | 1.2 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43492 ave 43492 max 43492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43492 Ave neighs/atom = 374.931 Neighbor list builds = 112 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 361343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 361343 -405.11073 -405.11073 -98.96446 545.67012 -386.88199 -455.68151 -405.11073 0 361400 -405.11148 -405.11148 13.671207 11.728605 17.989753 11.295265 -405.11148 0 361500 -405.11151 -405.11151 -0.44814964 1.0395848 -3.076829 0.6927953 -405.11151 0 361600 -405.11151 -405.11151 -0.40296597 -1.4239946 -0.36771303 0.58280973 -405.11151 0 361700 -405.11151 -405.11151 0.021399151 0.010174878 0.0063681808 0.047654394 -405.11151 0 361800 -405.11151 -405.11151 -0.016262407 0.0025395703 -0.020413979 -0.030912813 -405.11151 0 361900 -405.11151 -405.11151 0.016683676 0.0039891658 -0.010342062 0.056403924 -405.11151 0 362000 -405.11151 -405.11151 -0.00015587463 0.0010389994 -0.00091447995 -0.00059214336 -405.11151 0 362100 -405.11151 -405.11151 -4.6708169e-07 1.2102342e-07 -1.1269089e-06 -3.9535959e-07 -405.11151 0 362200 -405.11151 -405.11151 5.0611543e-08 5.7832888e-08 7.8272578e-08 1.5729162e-08 -405.11151 0 362265 -405.11151 -405.11151 -1.0488624e-09 -9.0279885e-09 -3.353405e-10 6.2167418e-09 -405.11151 0 Loop time of 19.3421 on 1 procs for 922 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.11073047 -405.11151362 -405.11151362 Force two-norm initial, final = 0.703028 9.63945e-12 Force max component initial, final = 0.465812 7.70376e-12 Final line search alpha, max atom move = 1 7.70376e-12 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.191 | 17.191 | 17.191 | 0.0 | 88.88 Neigh | 0.57791 | 0.57791 | 0.57791 | 0.0 | 2.99 Comm | 0.53977 | 0.53977 | 0.53977 | 0.0 | 2.79 Output | 0.00048661 | 0.00048661 | 0.00048661 | 0.0 | 0.00 Modify | 0.0021298 | 0.0021298 | 0.0021298 | 0.0 | 0.01 Other | | 1.031 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43468 ave 43468 max 43468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43468 Ave neighs/atom = 374.724 Neighbor list builds = 90 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 : 362265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 362265 -405.13229 -405.13229 -35.341557 437.81259 -366.97981 -176.85744 -405.13229 0 362300 -405.13249 -405.13249 -17.432136 5.0959061 -25.826287 -31.566028 -405.13249 0 362400 -405.1325 -405.1325 3.1567029 6.2722318 7.5467457 -4.3488687 -405.1325 0 362500 -405.1325 -405.1325 1.9701004 3.639175 3.9240302 -1.6529041 -405.1325 0 362600 -405.1325 -405.1325 1.5859826 2.2332591 2.2897568 0.23493202 -405.1325 0 362700 -405.1325 -405.1325 0.11771582 0.47875823 -0.71691153 0.59130077 -405.1325 0 362800 -405.1325 -405.1325 -0.08856508 -0.065968292 -0.042740099 -0.15698685 -405.1325 0 362900 -405.1325 -405.1325 -0.072061694 -0.18158645 -0.0097591873 -0.024839441 -405.1325 0 363000 -405.1325 -405.1325 -0.0021042552 -0.032998117 0.0120618 0.014623552 -405.1325 0 363100 -405.1325 -405.1325 -7.3665595e-08 -7.9404723e-07 -6.6518436e-07 1.2382348e-06 -405.1325 0 363189 -405.1325 -405.1325 -1.6129662e-08 -8.9437654e-08 9.7675993e-08 -5.6627325e-08 -405.1325 0 Loop time of 19.3575 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 = -405.132292959 -405.132502988 -405.132502988 Force two-norm initial, final = 0.513812 1.29652e-10 Force max component initial, final = 0.373709 8.33897e-11 Final line search alpha, max atom move = 1 8.33897e-11 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.81 | 16.81 | 16.81 | 0.0 | 86.84 Neigh | 0.73787 | 0.73787 | 0.73787 | 0.0 | 3.81 Comm | 0.51538 | 0.51538 | 0.51538 | 0.0 | 2.66 Output | 0.00041747 | 0.00041747 | 0.00041747 | 0.0 | 0.00 Modify | 0.042884 | 0.042884 | 0.042884 | 0.0 | 0.22 Other | | 1.251 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43454 ave 43454 max 43454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43454 Ave neighs/atom = 374.603 Neighbor list builds = 90 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 363189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363189 -405.11734 -405.11734 25.212542 285.13759 -336.53098 127.03102 -405.11734 0 363200 -405.11745 -405.11745 45.582028 66.930663 11.731595 58.083827 -405.11745 0 363300 -405.11746 -405.11746 -2.996756 2.1408191 -3.0680422 -8.0630448 -405.11746 0 363400 -405.11746 -405.11746 -0.48527331 -0.20775286 -0.1272373 -1.1208298 -405.11746 0 363500 -405.11747 -405.11747 -0.051414146 0.3824982 -0.36948943 -0.16725121 -405.11747 0 363600 -405.11747 -405.11747 -0.0013165913 0.0063776422 0.011437007 -0.021764423 -405.11747 0 363626 -405.11747 -405.11747 0.011580942 0.01707158 0.0047019392 0.012969306 -405.11747 0 Loop time of 8.92215 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 = -405.117337444 -405.11746521 -405.11746521 Force two-norm initial, final = 0.39463 2.43307e-05 Force max component initial, final = 0.287249 1.45696e-05 Final line search alpha, max atom move = 1 1.45696e-05 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1641 | 8.1641 | 8.1641 | 0.0 | 91.50 Neigh | 0.11458 | 0.11458 | 0.11458 | 0.0 | 1.28 Comm | 0.19969 | 0.19969 | 0.19969 | 0.0 | 2.24 Output | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.00 Modify | 0.0010195 | 0.0010195 | 0.0010195 | 0.0 | 0.01 Other | | 0.4425 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43438 ave 43438 max 43438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43438 Ave neighs/atom = 374.466 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 : 363626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 363626 -405.06335 -405.06335 97.487399 123.61696 -281.18683 450.03207 -405.06335 0 363700 -405.0641 -405.0641 -17.238744 23.462017 -31.202542 -43.975708 -405.0641 0 363800 -405.06411 -405.06411 -3.028134 -3.385489 -7.8431849 2.1442721 -405.06411 0 363900 -405.06411 -405.06411 -1.2849147 -0.58793911 -0.71085925 -2.5559459 -405.06411 0 364000 -405.06411 -405.06411 0.63270647 0.43145619 0.37761239 1.0890508 -405.06411 0 364100 -405.06411 -405.06411 -0.080203353 0.021784223 0.010152281 -0.27254656 -405.06411 0 364200 -405.06411 -405.06411 -0.022120379 -0.011955929 0.028167645 -0.082572854 -405.06411 0 364300 -405.06411 -405.06411 0.019057788 0.0085170006 -0.0060064038 0.054662768 -405.06411 0 364349 -405.06411 -405.06411 0.0097168381 0.0017280515 0.0041677769 0.023254686 -405.06411 0 Loop time of 15.095 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 = -405.063347929 -405.064110692 -405.064110692 Force two-norm initial, final = 0.485763 2.58077e-05 Force max component initial, final = 0.384136 1.9848e-05 Final line search alpha, max atom move = 1 1.9848e-05 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.283 | 13.283 | 13.283 | 0.0 | 87.99 Neigh | 0.48929 | 0.48929 | 0.48929 | 0.0 | 3.24 Comm | 0.49285 | 0.49285 | 0.49285 | 0.0 | 3.27 Output | 0.00033474 | 0.00033474 | 0.00033474 | 0.0 | 0.00 Modify | 0.017961 | 0.017961 | 0.017961 | 0.0 | 0.12 Other | | 0.8119 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43442 ave 43442 max 43442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43442 Ave neighs/atom = 374.5 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 : 364349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364349 -404.97271 -404.97271 167.03573 -56.870268 -232.03996 790.01743 -404.97271 0 364400 -404.97469 -404.97469 -38.693174 -63.324112 -89.084255 36.328847 -404.97469 0 364500 -404.97478 -404.97478 4.6401983 2.064175 -7.5442634 19.400683 -404.97478 0 364600 -404.97479 -404.97479 1.3326128 0.9847171 0.35247826 2.660643 -404.97479 0 364700 -404.97479 -404.97479 -0.68394667 -0.97351443 -0.44346757 -0.634858 -404.97479 0 364800 -404.97479 -404.97479 -0.02638147 -0.021798122 -0.24654532 0.18919903 -404.97479 0 364900 -404.97479 -404.97479 -0.30730876 -0.078385149 -0.18646116 -0.65707997 -404.97479 0 364930 -404.97479 -404.97479 -0.019342889 -0.018619011 0.0075207567 -0.046930413 -404.97479 0 Loop time of 12.653 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 = -404.972705378 -404.974789116 -404.974789116 Force two-norm initial, final = 0.742631 7.49373e-05 Force max component initial, final = 0.674395 4.00565e-05 Final line search alpha, max atom move = 1 4.00565e-05 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.992 | 10.992 | 10.992 | 0.0 | 86.87 Neigh | 0.67419 | 0.67419 | 0.67419 | 0.0 | 5.33 Comm | 0.34329 | 0.34329 | 0.34329 | 0.0 | 2.71 Output | 0.00028372 | 0.00028372 | 0.00028372 | 0.0 | 0.00 Modify | 0.0013278 | 0.0013278 | 0.0013278 | 0.0 | 0.01 Other | | 0.6424 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43450 ave 43450 max 43450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43450 Ave neighs/atom = 374.569 Neighbor list builds = 102 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 364930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 364930 -404.85236 -404.85236 246.74298 -218.73911 -165.24383 1124.2119 -404.85236 0 365000 -404.85603 -404.85603 -40.704937 -20.342655 -57.99489 -43.777268 -404.85603 0 365100 -404.85608 -404.85608 -0.847859 -1.1289927 -0.42647393 -0.98811036 -404.85608 0 365200 -404.85608 -404.85608 -1.862741 -4.7635366 -0.9345152 0.10982862 -404.85608 0 365300 -404.85608 -404.85608 -0.85997313 -0.80459385 -1.4380267 -0.33729879 -404.85608 0 365400 -404.85608 -404.85608 -0.34884519 -0.14063807 -0.55007776 -0.35581974 -404.85608 0 365500 -404.85608 -404.85608 0.58447648 0.7521666 0.36909957 0.63216328 -404.85608 0 365600 -404.85608 -404.85608 0.0042108766 0.0044880249 0.0028172803 0.0053273247 -404.85608 0 365700 -404.85608 -404.85608 7.0015152e-08 4.449076e-06 -3.9708483e-06 -2.6818219e-07 -404.85608 0 365800 -404.85608 -404.85608 -3.8499457e-09 -1.6659395e-09 8.7190216e-09 -1.8602919e-08 -404.85608 0 365824 -404.85608 -404.85608 8.0598356e-09 8.2332611e-09 -1.3391594e-08 2.933784e-08 -404.85608 0 Loop time of 18.917 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 = -404.852363628 -404.856081527 -404.856081527 Force two-norm initial, final = 1.03734 2.93458e-11 Force max component initial, final = 0.959816 2.50433e-11 Final line search alpha, max atom move = 1 2.50433e-11 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.458 | 16.458 | 16.458 | 0.0 | 87.00 Neigh | 0.95178 | 0.95178 | 0.95178 | 0.0 | 5.03 Comm | 0.47813 | 0.47813 | 0.47813 | 0.0 | 2.53 Output | 0.00042319 | 0.00042319 | 0.00042319 | 0.0 | 0.00 Modify | 0.0020916 | 0.0020916 | 0.0020916 | 0.0 | 0.01 Other | | 1.026 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 Neighbor list builds = 100 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 365824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 365824 -404.7117 -404.7117 285.92331 -365.32733 -118.65011 1341.7474 -404.7117 0 365900 -404.71676 -404.71676 -9.8393145 -31.501043 -59.698649 61.681749 -404.71676 0 366000 -404.71683 -404.71683 -7.5048403 -15.285597 0.80597606 -8.0349005 -404.71683 0 366100 -404.71683 -404.71683 0.92966678 0.2942788 2.7650095 -0.27028796 -404.71683 0 366200 -404.71683 -404.71683 -0.56407911 -1.7798346 2.7968224 -2.7092251 -404.71683 0 366300 -404.71683 -404.71683 -0.14153901 0.15222546 -0.15131643 -0.42552608 -404.71683 0 366400 -404.71683 -404.71683 0.022546145 -0.10671138 -0.011180844 0.18553066 -404.71683 0 366500 -404.71683 -404.71683 -0.0025667311 -0.015773313 0.00027413834 0.007798981 -404.71683 0 366600 -404.71683 -404.71683 7.843196e-09 -5.4778666e-07 -6.5175059e-08 6.3649131e-07 -404.71683 0 366700 -404.71683 -404.71683 3.9539402e-09 3.0586254e-09 3.8635793e-09 4.939616e-09 -404.71683 0 366800 -404.71683 -404.71683 5.1438117e-09 -1.5442728e-09 -1.1306176e-08 2.8281884e-08 -404.71683 0 366896 -404.71683 -404.71683 -1.1382991e-09 1.7190067e-09 -2.8705357e-09 -2.2633684e-09 -404.71683 0 Loop time of 22.7284 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 = -404.711700065 -404.71683376 -404.71683376 Force two-norm initial, final = 1.24922 3.8563e-12 Force max component initial, final = 1.14577 2.45176e-12 Final line search alpha, max atom move = 1 2.45176e-12 Iterations, force evaluations = 1072 2144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.801 | 19.801 | 19.801 | 0.0 | 87.12 Neigh | 1.1006 | 1.1006 | 1.1006 | 0.0 | 4.84 Comm | 0.4421 | 0.4421 | 0.4421 | 0.0 | 1.95 Output | 0.00047135 | 0.00047135 | 0.00047135 | 0.0 | 0.00 Modify | 0.0024457 | 0.0024457 | 0.0024457 | 0.0 | 0.01 Other | | 1.382 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43447 ave 43447 max 43447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43447 Ave neighs/atom = 374.543 Neighbor list builds = 134 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 : 366896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 366896 -404.56081 -404.56081 288.00025 -500.22383 -94.689603 1458.9142 -404.56081 0 366900 -404.56465 -404.56465 -5.0767271 471.43469 -644.79123 158.12636 -404.56465 0 367000 -404.56669 -404.56669 -0.94846069 -10.364614 -1.2944602 8.8136919 -404.56669 0 367100 -404.56674 -404.56674 -1.0798402 4.0429793 -0.95021544 -6.3322845 -404.56674 0 367200 -404.56674 -404.56674 0.32341106 1.259508 2.4638278 -2.7531026 -404.56674 0 367300 -404.56675 -404.56675 -0.25731445 -2.6494605 2.9042995 -1.0267824 -404.56675 0 367400 -404.56675 -404.56675 0.81557031 0.80298591 1.3231494 0.32057565 -404.56675 0 367500 -404.56675 -404.56675 0.0063542808 -0.057930806 0.026876119 0.05011753 -404.56675 0 367600 -404.56675 -404.56675 -0.049697083 -0.10839938 -0.20544419 0.16475232 -404.56675 0 367700 -404.56675 -404.56675 -0.0097246136 -0.036297511 0.00092471262 0.0061989578 -404.56675 0 367800 -404.56675 -404.56675 -0.012797741 -0.015552876 -0.014530935 -0.0083094112 -404.56675 0 367900 -404.56675 -404.56675 -2.2740107e-06 1.0925772e-06 2.3376133e-06 -1.0252223e-05 -404.56675 0 367983 -404.56675 -404.56675 -2.4071832e-08 1.9779892e-07 -8.5078393e-08 -1.8493602e-07 -404.56675 0 Loop time of 23.115 on 1 procs for 1087 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.560811164 -404.566745453 -404.566745453 Force two-norm initial, final = 1.38075 3.7675e-10 Force max component initial, final = 1.24611 1.69032e-10 Final line search alpha, max atom move = 1 1.69032e-10 Iterations, force evaluations = 1087 2174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.924 | 19.924 | 19.924 | 0.0 | 86.19 Neigh | 1.0426 | 1.0426 | 1.0426 | 0.0 | 4.51 Comm | 0.62025 | 0.62025 | 0.62025 | 0.0 | 2.68 Output | 0.00055909 | 0.00055909 | 0.00055909 | 0.0 | 0.00 Modify | 0.002537 | 0.002537 | 0.002537 | 0.0 | 0.01 Other | | 1.525 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43395 ave 43395 max 43395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43395 Ave neighs/atom = 374.095 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 : 367983 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 367983 -404.40887 -404.40887 309.10998 -543.21729 -40.340034 1510.8873 -404.40887 0 368000 -404.41415 -404.41415 -38.631138 144.14955 -7.1253676 -252.9176 -404.41415 0 368100 -404.415 -404.415 9.8251338 -9.7606093 13.560881 25.675129 -404.415 0 368200 -404.41501 -404.41501 0.30640583 0.38467942 1.0284257 -0.49388761 -404.41501 0 368300 -404.41501 -404.41501 -2.0922303 -2.7517252 -1.5429506 -1.9820152 -404.41501 0 368400 -404.41501 -404.41501 0.14929703 -1.2253282 -0.69735089 2.3705702 -404.41501 0 368500 -404.41501 -404.41501 0.28566911 -0.19962207 -0.1893389 1.2459683 -404.41501 0 368600 -404.41501 -404.41501 -0.32745642 -0.39299983 -0.42865277 -0.16071667 -404.41501 0 368700 -404.41501 -404.41501 0.0087530376 0.0060002235 -0.0017191868 0.021978076 -404.41501 0 368800 -404.41501 -404.41501 -0.039967734 -0.043254118 -0.043445868 -0.033203214 -404.41501 0 368900 -404.41501 -404.41501 0.1172653 0.12657908 0.12706393 0.098152897 -404.41501 0 369000 -404.41501 -404.41501 2.7473292e-07 -2.1436591e-07 1.2969256e-06 -2.5836089e-07 -404.41501 0 369060 -404.41501 -404.41501 1.7208769e-07 2.0564282e-07 1.6560844e-07 1.450118e-07 -404.41501 0 Loop time of 22.423 on 1 procs for 1077 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.408872084 -404.415012581 -404.415012581 Force two-norm initial, final = 1.43322 2.70418e-10 Force max component initial, final = 1.29081 1.75784e-10 Final line search alpha, max atom move = 1 1.75784e-10 Iterations, force evaluations = 1077 2154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.661 | 19.661 | 19.661 | 0.0 | 87.68 Neigh | 0.8192 | 0.8192 | 0.8192 | 0.0 | 3.65 Comm | 0.56934 | 0.56934 | 0.56934 | 0.0 | 2.54 Output | 0.00052166 | 0.00052166 | 0.00052166 | 0.0 | 0.00 Modify | 0.0024064 | 0.0024064 | 0.0024064 | 0.0 | 0.01 Other | | 1.371 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 Neighbor list builds = 93 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 369060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 369060 -404.26381 -404.26381 289.57057 -567.35044 -11.192657 1447.2548 -404.26381 0 369100 -404.26921 -404.26921 33.307974 24.180039 74.548723 1.1951586 -404.26921 0 369200 -404.26942 -404.26942 -1.7094893 -0.34611156 -4.7508522 -0.031504082 -404.26942 0 369300 -404.26942 -404.26942 -1.8138106 -1.3921062 -3.5886963 -0.46062916 -404.26942 0 369400 -404.26942 -404.26942 1.4397063 3.2770219 1.3147481 -0.27265112 -404.26942 0 369500 -404.26943 -404.26943 -0.21281393 0.12545382 -0.044395179 -0.71950042 -404.26943 0 369600 -404.26943 -404.26943 -0.18236956 0.064399094 0.083500717 -0.69500849 -404.26943 0 369700 -404.26943 -404.26943 -0.1748049 0.051226771 0.057261363 -0.63290284 -404.26943 0 369800 -404.26943 -404.26943 0.025346352 -0.084342472 -0.089211612 0.24959314 -404.26943 0 369900 -404.26943 -404.26943 0.092481601 -0.021707431 -0.026860057 0.32601229 -404.26943 0 370000 -404.26943 -404.26943 0.085296658 -0.017851694 -0.022506252 0.29624792 -404.26943 0 370100 -404.26943 -404.26943 0.049938951 -0.019673405 -0.022810034 0.19230029 -404.26943 0 370200 -404.26943 -404.26943 0.0080311293 -0.0013758736 -0.001798943 0.027268204 -404.26943 0 370300 -404.26943 -404.26943 0.00793815 0.0023928864 0.002145089 0.019276475 -404.26943 0 370400 -404.26943 -404.26943 6.3426712e-05 -0.00020886918 -0.0015526816 0.0019518309 -404.26943 0 370500 -404.26943 -404.26943 1.2980729e-06 1.4233106e-06 1.1168911e-06 1.3540169e-06 -404.26943 0 370508 -404.26943 -404.26943 4.493163e-08 1.4130796e-07 1.0419585e-07 -1.1070893e-07 -404.26943 0 Loop time of 29.686 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 = -404.26380645 -404.269425051 -404.269425051 Force two-norm initial, final = 1.38681 2.69746e-10 Force max component initial, final = 1.23679 1.20824e-10 Final line search alpha, max atom move = 1 1.20824e-10 Iterations, force evaluations = 1448 2896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.232 | 26.232 | 26.232 | 0.0 | 88.37 Neigh | 0.7464 | 0.7464 | 0.7464 | 0.0 | 2.51 Comm | 0.85969 | 0.85969 | 0.85969 | 0.0 | 2.90 Output | 0.0007329 | 0.0007329 | 0.0007329 | 0.0 | 0.00 Modify | 0.0033772 | 0.0033772 | 0.0033772 | 0.0 | 0.01 Other | | 1.844 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 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 : 370508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 370508 -404.13144 -404.13144 257.56129 -544.8008 -13.808869 1331.2935 -404.13144 0 370600 -404.13603 -404.13603 15.241181 6.8007349 8.0778505 30.844957 -404.13603 0 370700 -404.13609 -404.13609 1.7952814 4.5608486 0.21569537 0.60930013 -404.13609 0 370800 -404.1361 -404.1361 -9.1366901 -8.8588238 -7.8547119 -10.696535 -404.1361 0 370900 -404.1361 -404.1361 0.26800212 0.50106055 1.2412744 -0.9383286 -404.1361 0 371000 -404.1361 -404.1361 -0.00018953218 0.039214934 -0.23962267 0.19983914 -404.1361 0 371100 -404.1361 -404.1361 -3.5396503 -4.579465 -2.5714377 -3.4680481 -404.1361 0 371200 -404.1361 -404.1361 0.084860402 -0.42687656 -0.4354932 1.116951 -404.1361 0 371300 -404.1361 -404.1361 0.032879415 -0.019914007 0.060289544 0.058262707 -404.1361 0 371400 -404.1361 -404.1361 -0.061882253 -0.048270206 -0.1607209 0.023344345 -404.1361 0 371500 -404.1361 -404.1361 0.024585894 0.034491981 0.017936381 0.021329321 -404.1361 0 371600 -404.1361 -404.1361 0.0021960354 -0.0067808165 -0.021631121 0.035000044 -404.1361 0 371619 -404.1361 -404.1361 -0.00013497448 -0.002665935 -0.0017299211 0.0039909326 -404.1361 0 Loop time of 23.8473 on 1 procs for 1111 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.131435797 -404.136103216 -404.136103216 Force two-norm initial, final = 1.28248 4.40072e-06 Force max component initial, final = 1.13801 3.41099e-06 Final line search alpha, max atom move = 1 3.41099e-06 Iterations, force evaluations = 1111 2222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.223 | 20.223 | 20.223 | 0.0 | 84.80 Neigh | 1.5835 | 1.5835 | 1.5835 | 0.0 | 6.64 Comm | 0.71984 | 0.71984 | 0.71984 | 0.0 | 3.02 Output | 0.00053096 | 0.00053096 | 0.00053096 | 0.0 | 0.00 Modify | 0.0025427 | 0.0025427 | 0.0025427 | 0.0 | 0.01 Other | | 1.318 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 Neighbor list builds = 176 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 371619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 371619 -404.01628 -404.01628 239.96567 -475.18603 7.2187098 1187.8643 -404.01628 0 371700 -404.01983 -404.01983 1.8538308 -9.9387028 1.1128358 14.387359 -404.01983 0 371800 -404.01987 -404.01987 -1.6550421 -1.2144307 -1.2282033 -2.5224924 -404.01987 0 371900 -404.01987 -404.01987 0.662713 1.3844773 1.334102 -0.73044023 -404.01987 0 372000 -404.01987 -404.01987 0.14618294 0.23351705 0.80025206 -0.5952203 -404.01987 0 372100 -404.01987 -404.01987 0.99302599 1.2724974 1.1605508 0.5460298 -404.01987 0 372200 -404.01987 -404.01987 -0.0029679994 -0.011692174 0.13327999 -0.13049182 -404.01987 0 372300 -404.01987 -404.01987 -0.00011355293 -0.00043066345 -0.00069103496 0.00078103962 -404.01987 0 372400 -404.01987 -404.01987 -5.1089659e-07 3.0759645e-06 3.4675645e-06 -8.0762188e-06 -404.01987 0 372500 -404.01987 -404.01987 6.1047938e-09 8.2210193e-09 8.9436764e-09 1.1496858e-09 -404.01987 0 372600 -404.01987 -404.01987 -4.6007108e-09 -3.2155992e-09 -4.9188094e-09 -5.6677238e-09 -404.01987 0 372641 -404.01987 -404.01987 -5.3178491e-09 -1.4438894e-08 -1.5128094e-10 -1.363372e-09 -404.01987 0 Loop time of 21.5162 on 1 procs for 1022 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.016281913 -404.019870526 -404.019870526 Force two-norm initial, final = 1.13926 1.35747e-11 Force max component initial, final = 1.01567 1.23509e-11 Final line search alpha, max atom move = 1 1.23509e-11 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.956 | 18.956 | 18.956 | 0.0 | 88.10 Neigh | 0.9229 | 0.9229 | 0.9229 | 0.0 | 4.29 Comm | 0.5063 | 0.5063 | 0.5063 | 0.0 | 2.35 Output | 0.00048685 | 0.00048685 | 0.00048685 | 0.0 | 0.00 Modify | 0.0023098 | 0.0023098 | 0.0023098 | 0.0 | 0.01 Other | | 1.128 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 Neighbor list builds = 114 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 372641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 372641 -403.92192 -403.92192 192.63426 -410.03038 7.5306956 980.40247 -403.92192 0 372700 -403.92429 -403.92429 -7.3083369 2.1537515 9.7743604 -33.853123 -403.92429 0 372800 -403.92435 -403.92435 1.1953857 -0.36951208 4.0564013 -0.10073221 -403.92435 0 372900 -403.92435 -403.92435 0.44861354 0.8707524 3.3125119 -2.8374237 -403.92435 0 373000 -403.92435 -403.92435 -0.027219562 -1.528935 0.7863723 0.66090396 -403.92435 0 373100 -403.92435 -403.92435 -0.36802113 -0.025340379 -0.36860766 -0.71011535 -403.92435 0 373200 -403.92435 -403.92435 -0.25189131 -0.19833103 -0.41082763 -0.14651526 -403.92435 0 373300 -403.92435 -403.92435 -0.06512291 -0.058084764 -0.084660311 -0.052623656 -403.92435 0 373400 -403.92435 -403.92435 -0.0011735661 -0.0031085246 -0.0018658469 0.0014536734 -403.92435 0 373500 -403.92435 -403.92435 -0.00012263395 1.0270307e-05 -9.9286766e-05 -0.00027888539 -403.92435 0 373600 -403.92435 -403.92435 -7.1443783e-06 -1.7094325e-05 2.5734843e-06 -6.9122947e-06 -403.92435 0 373681 -403.92435 -403.92435 2.9633438e-08 5.6215019e-08 -1.0244625e-07 1.3513155e-07 -403.92435 0 Loop time of 21.6083 on 1 procs for 1040 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.921924698 -403.924349214 -403.924349214 Force two-norm initial, final = 0.945541 1.608e-10 Force max component initial, final = 0.83847 1.15559e-10 Final line search alpha, max atom move = 1 1.15559e-10 Iterations, force evaluations = 1040 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.057 | 19.057 | 19.057 | 0.0 | 88.19 Neigh | 0.72507 | 0.72507 | 0.72507 | 0.0 | 3.36 Comm | 0.57899 | 0.57899 | 0.57899 | 0.0 | 2.68 Output | 0.00051403 | 0.00051403 | 0.00051403 | 0.0 | 0.00 Modify | 0.022769 | 0.022769 | 0.022769 | 0.0 | 0.11 Other | | 1.224 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 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 : 373681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 373681 -403.85072 -403.85072 148.6812 -315.38908 10.287277 751.14541 -403.85072 0 373700 -403.85194 -403.85194 -118.43608 -117.49552 -35.094747 -202.71797 -403.85194 0 373800 -403.85211 -403.85211 -19.309688 -13.934614 -27.618265 -16.376186 -403.85211 0 373900 -403.85211 -403.85211 -0.54791781 -0.20403044 -0.29151349 -1.1482095 -403.85211 0 374000 -403.85211 -403.85211 -0.3468901 -1.4324218 -0.0012977966 0.39304927 -403.85211 0 374100 -403.85211 -403.85211 -0.034671798 -0.042561711 -0.029669991 -0.031783692 -403.85211 0 374200 -403.85211 -403.85211 0.016958778 0.057991516 -0.020197791 0.013082608 -403.85211 0 374300 -403.85211 -403.85211 0.00016658665 0.0074443832 0.0076969488 -0.014641572 -403.85211 0 374400 -403.85211 -403.85211 -8.9344117e-09 -8.2926911e-07 5.030209e-07 2.9944497e-07 -403.85211 0 374500 -403.85211 -403.85211 2.2969309e-08 4.4592648e-08 3.5318288e-09 2.0783451e-08 -403.85211 0 374575 -403.85211 -403.85211 -1.5151972e-08 -1.2323853e-09 -7.3013514e-09 -3.6922181e-08 -403.85211 0 Loop time of 18.4277 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 = -403.850716692 -403.852114444 -403.852114444 Force two-norm initial, final = 0.72433 3.66713e-11 Force max component initial, final = 0.642523 3.15812e-11 Final line search alpha, max atom move = 1 3.15812e-11 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.299 | 16.299 | 16.299 | 0.0 | 88.45 Neigh | 0.53969 | 0.53969 | 0.53969 | 0.0 | 2.93 Comm | 0.57246 | 0.57246 | 0.57246 | 0.0 | 3.11 Output | 0.00043702 | 0.00043702 | 0.00043702 | 0.0 | 0.00 Modify | 0.022379 | 0.022379 | 0.022379 | 0.0 | 0.12 Other | | 0.9935 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 374575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 374575 -403.80395 -403.80395 105.23196 -201.66858 13.919226 503.44525 -403.80395 0 374600 -403.80452 -403.80452 -21.878578 -22.658666 -12.997482 -29.979587 -403.80452 0 374700 -403.80457 -403.80457 -2.006856 -1.6703743 5.1716316 -9.5218254 -403.80457 0 374800 -403.80457 -403.80457 -0.63190787 -1.453443 -0.968738 0.52645736 -403.80457 0 374900 -403.80457 -403.80457 0.28804805 1.3605939 0.91269062 -1.4091403 -403.80457 0 375000 -403.80457 -403.80457 0.21384576 -0.0983003 0.018180161 0.72165743 -403.80457 0 375100 -403.80457 -403.80457 -0.082635882 0.063083802 -0.29164246 -0.019348988 -403.80457 0 375200 -403.80457 -403.80457 -0.0017648433 -0.0026005919 0.028389304 -0.031083242 -403.80457 0 375300 -403.80457 -403.80457 0.00023113634 -0.00031886211 -0.00028890902 0.0013011801 -403.80457 0 375400 -403.80457 -403.80457 5.4071005e-09 -4.09908e-07 4.6036879e-07 -3.4239497e-08 -403.80457 0 375500 -403.80457 -403.80457 -1.3046493e-08 -1.7676585e-08 -1.0938929e-08 -1.0523963e-08 -403.80457 0 375506 -403.80457 -403.80457 -1.360633e-08 -1.0575058e-08 -5.6435587e-10 -2.9679576e-08 -403.80457 0 Loop time of 19.0576 on 1 procs for 931 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.803948968 -403.804571839 -403.804571839 Force two-norm initial, final = 0.482084 2.73457e-11 Force max component initial, final = 0.430708 2.53905e-11 Final line search alpha, max atom move = 1 2.53905e-11 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.865 | 16.865 | 16.865 | 0.0 | 88.49 Neigh | 0.37398 | 0.37398 | 0.37398 | 0.0 | 1.96 Comm | 0.42331 | 0.42331 | 0.42331 | 0.0 | 2.22 Output | 0.00047779 | 0.00047779 | 0.00047779 | 0.0 | 0.00 Modify | 0.042945 | 0.042945 | 0.042945 | 0.0 | 0.23 Other | | 1.352 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 Neighbor list builds = 49 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 375506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 375506 -403.78264 -403.78264 53.299121 -81.773047 3.1731485 238.49726 -403.78264 0 375600 -403.78278 -403.78278 -0.38340088 3.0871698 -5.5425281 1.3051557 -403.78278 0 375700 -403.78278 -403.78278 -0.50935024 0.015707838 -2.2801728 0.73641423 -403.78278 0 375800 -403.78278 -403.78278 0.40193997 0.50878533 -0.029557974 0.72659254 -403.78278 0 375900 -403.78278 -403.78278 0.44570371 -0.35328961 1.4886306 0.20177017 -403.78278 0 376000 -403.78278 -403.78278 0.17128639 0.17647943 -0.28693227 0.62431202 -403.78278 0 376073 -403.78278 -403.78278 -0.040378863 -0.028740765 -0.047814839 -0.044580985 -403.78278 0 Loop time of 11.5622 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 = -403.782642249 -403.782784151 -403.782784151 Force two-norm initial, final = 0.224441 6.86512e-05 Force max component initial, final = 0.20406 4.09123e-05 Final line search alpha, max atom move = 1 4.09123e-05 Iterations, force evaluations = 567 1134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.319 | 10.319 | 10.319 | 0.0 | 89.25 Neigh | 0.24874 | 0.24874 | 0.24874 | 0.0 | 2.15 Comm | 0.3668 | 0.3668 | 0.3668 | 0.0 | 3.17 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.00 Modify | 0.021661 | 0.021661 | 0.021661 | 0.0 | 0.19 Other | | 0.6061 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 376073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376073 -403.787 -403.787 -4.6972025 25.932467 -1.3463974 -38.677677 -403.787 0 376100 -403.78702 -403.78702 0.77062588 0.53782466 -0.64890662 2.4229596 -403.78702 0 376200 -403.78702 -403.78702 1.315219 3.2423862 -3.7828223 4.4860931 -403.78702 0 376300 -403.78702 -403.78702 -0.055969767 -1.3936088 0.80022005 0.42547948 -403.78702 0 376400 -403.78702 -403.78702 -0.16179848 -0.35067679 -0.34894714 0.21422848 -403.78702 0 376500 -403.78702 -403.78702 -0.01334985 -0.13725963 0.023036917 0.074173165 -403.78702 0 376600 -403.78702 -403.78702 0.0032608172 -0.00055480923 0.0023932332 0.0079440277 -403.78702 0 376690 -403.78702 -403.78702 0.0019343959 0.0027734043 0.0015013901 0.0015283934 -403.78702 0 Loop time of 12.4124 on 1 procs for 617 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.787000973 -403.787020617 -403.787020617 Force two-norm initial, final = 0.0460462 3.74783e-06 Force max component initial, final = 0.0330946 2.37303e-06 Final line search alpha, max atom move = 1 2.37303e-06 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.362 | 11.362 | 11.362 | 0.0 | 91.53 Neigh | 0.10764 | 0.10764 | 0.10764 | 0.0 | 0.87 Comm | 0.35681 | 0.35681 | 0.35681 | 0.0 | 2.87 Output | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.00 Modify | 0.042196 | 0.042196 | 0.042196 | 0.0 | 0.34 Other | | 0.544 | | | 4.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43312 ave 43312 max 43312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43312 Ave neighs/atom = 373.379 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 376690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 376690 -403.81717 -403.81717 -50.455323 138.3218 -4.2423988 -285.44537 -403.81717 0 376700 -403.81734 -403.81734 -21.08624 -29.571082 -111.36043 77.672789 -403.81734 0 376800 -403.81741 -403.81741 2.0369851 1.1597308 1.8876868 3.0635377 -403.81741 0 376900 -403.81741 -403.81741 -0.81823832 -0.45070021 -0.59631901 -1.4076957 -403.81741 0 377000 -403.81741 -403.81741 -0.071674863 -0.053483749 0.12929817 -0.29083901 -403.81741 0 377100 -403.81741 -403.81741 0.036971573 0.073721162 0.092342168 -0.055148612 -403.81741 0 377200 -403.81741 -403.81741 0.0022116249 -0.010057297 0.010216029 0.0064761429 -403.81741 0 377300 -403.81741 -403.81741 -0.01587495 -0.018022106 -0.032240167 0.0026374237 -403.81741 0 377400 -403.81741 -403.81741 -3.3534504e-06 9.0112001e-05 0.0016191473 -0.0017193196 -403.81741 0 377500 -403.81741 -403.81741 -9.4966465e-09 -2.6875716e-08 1.6697988e-08 -1.8312211e-08 -403.81741 0 377593 -403.81741 -403.81741 -4.218582e-09 -8.9623971e-09 -2.8779915e-09 -8.1535744e-10 -403.81741 0 Loop time of 18.3162 on 1 procs for 903 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.817167249 -403.817410993 -403.817410993 Force two-norm initial, final = 0.283739 9.28262e-12 Force max component initial, final = 0.24424 7.66786e-12 Final line search alpha, max atom move = 1 7.66786e-12 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.537 | 16.537 | 16.537 | 0.0 | 90.28 Neigh | 0.2251 | 0.2251 | 0.2251 | 0.0 | 1.23 Comm | 0.39015 | 0.39015 | 0.39015 | 0.0 | 2.13 Output | 0.00046062 | 0.00046062 | 0.00046062 | 0.0 | 0.00 Modify | 0.0020409 | 0.0020409 | 0.0020409 | 0.0 | 0.01 Other | | 1.162 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43328 ave 43328 max 43328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43328 Ave neighs/atom = 373.517 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 : 377593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 377593 -403.87247 -403.87247 -121.553 222.6709 -12.247421 -575.08247 -403.87247 0 377600 -403.87305 -403.87305 -37.189632 -68.206623 -33.540497 -9.8217754 -403.87305 0 377700 -403.8733 -403.8733 -7.0501198 -8.0324866 -9.4220429 -3.6958299 -403.8733 0 377800 -403.87331 -403.87331 1.9399139 3.2686506 4.514333 -1.9632417 -403.87331 0 377900 -403.87331 -403.87331 0.45825666 0.56677509 -0.071952914 0.87994778 -403.87331 0 378000 -403.87331 -403.87331 0.12542523 -0.49342112 0.33165753 0.53803926 -403.87331 0 378100 -403.87331 -403.87331 -0.080583671 -0.040121584 -0.015739949 -0.18588948 -403.87331 0 378200 -403.87331 -403.87331 0.010641171 0.027593329 0.034151322 -0.029821139 -403.87331 0 378262 -403.87331 -403.87331 0.00068329023 0.0014698144 -1.2794584e-05 0.0005928509 -403.87331 0 Loop time of 14.0407 on 1 procs for 669 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.872473137 -403.873314515 -403.873314515 Force two-norm initial, final = 0.548476 2.82332e-06 Force max component initial, final = 0.492041 1.25731e-06 Final line search alpha, max atom move = 1 1.25731e-06 Iterations, force evaluations = 669 1338 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.231 | 12.231 | 12.231 | 0.0 | 87.11 Neigh | 0.59458 | 0.59458 | 0.59458 | 0.0 | 4.23 Comm | 0.397 | 0.397 | 0.397 | 0.0 | 2.83 Output | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 0.00 Modify | 0.021852 | 0.021852 | 0.021852 | 0.0 | 0.16 Other | | 0.7963 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43340 ave 43340 max 43340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43340 Ave neighs/atom = 373.621 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 : 378262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 378262 -403.952 -403.952 -143.8136 351.57434 -5.6300212 -777.38511 -403.952 0 378300 -403.95354 -403.95354 -35.63513 -19.876947 -37.689608 -49.338836 -403.95354 0 378400 -403.95363 -403.95363 -12.987974 -18.536942 -9.2560749 -11.170906 -403.95363 0 378500 -403.95364 -403.95364 0.29348396 -3.0695185 1.4503597 2.4996106 -403.95364 0 378600 -403.95364 -403.95364 1.0917239 2.8003869 0.10022637 0.37455833 -403.95364 0 378700 -403.95364 -403.95364 0.83528653 0.059570296 1.6943848 0.75190454 -403.95364 0 378800 -403.95364 -403.95364 -0.12738367 -0.012757287 0.0086856216 -0.37807934 -403.95364 0 378900 -403.95364 -403.95364 -0.1507381 -0.0020544535 0.0049026669 -0.45506251 -403.95364 0 379000 -403.95364 -403.95364 0.019003493 -0.027105148 -0.013491889 0.097607516 -403.95364 0 379100 -403.95364 -403.95364 -0.018569334 -0.09147836 -0.035897594 0.071667953 -403.95364 0 379123 -403.95364 -403.95364 -0.0074951799 -0.0075433579 -0.0071026569 -0.007839525 -403.95364 0 Loop time of 18.0845 on 1 procs for 861 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.951997459 -403.953638195 -403.953638195 Force two-norm initial, final = 0.759473 1.69825e-05 Force max component initial, final = 0.665045 6.70715e-06 Final line search alpha, max atom move = 1 6.70715e-06 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.695 | 15.695 | 15.695 | 0.0 | 86.78 Neigh | 0.78248 | 0.78248 | 0.78248 | 0.0 | 4.33 Comm | 0.59405 | 0.59405 | 0.59405 | 0.0 | 3.28 Output | 0.0004704 | 0.0004704 | 0.0004704 | 0.0 | 0.00 Modify | 0.02247 | 0.02247 | 0.02247 | 0.0 | 0.12 Other | | 0.9904 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43340 ave 43340 max 43340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43340 Ave neighs/atom = 373.621 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 : 379123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 379123 -404.05384 -404.05384 -213.65041 397.31916 -2.994769 -1035.2756 -404.05384 0 379200 -404.05656 -404.05656 -0.42013355 -49.630177 51.724234 -3.3544571 -404.05656 0 379300 -404.0566 -404.0566 -7.8422995 -10.023449 -10.635551 -2.8678985 -404.0566 0 379400 -404.0566 -404.0566 0.17170825 5.270075 -0.77939361 -3.9755566 -404.0566 0 379500 -404.0566 -404.0566 0.3875177 0.14329312 0.47568649 0.54357349 -404.0566 0 379600 -404.05661 -404.05661 -0.57780459 -0.30442832 -0.30720568 -1.1217798 -404.05661 0 379700 -404.05661 -404.05661 0.33679696 0.46954395 0.44410156 0.096745366 -404.05661 0 379800 -404.05661 -404.05661 0.3608973 0.50374309 0.49184511 0.087103719 -404.05661 0 379900 -404.05661 -404.05661 0.0011432546 0.015130196 0.015461608 -0.02716204 -404.05661 0 380000 -404.05661 -404.05661 -0.097110469 -0.089366808 -0.11896266 -0.083001936 -404.05661 0 380100 -404.05661 -404.05661 -0.00055877671 0.0036512516 -0.0014934121 -0.0038341696 -404.05661 0 380200 -404.05661 -404.05661 8.3242342e-07 -1.1002376e-05 0.0002185575 -0.00020505785 -404.05661 0 380300 -404.05661 -404.05661 -6.0702774e-09 -3.4559932e-08 1.3821439e-08 2.5276603e-09 -404.05661 0 380318 -404.05661 -404.05661 1.2244825e-09 -4.3215259e-09 3.6079821e-09 4.3869913e-09 -404.05661 0 Loop time of 24.7588 on 1 procs for 1195 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.053841044 -404.0566052 -404.0566052 Force two-norm initial, final = 0.985499 1.98585e-11 Force max component initial, final = 0.885538 4.4256e-12 Final line search alpha, max atom move = 1 4.4256e-12 Iterations, force evaluations = 1195 2390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.961 | 21.961 | 21.961 | 0.0 | 88.70 Neigh | 0.78745 | 0.78745 | 0.78745 | 0.0 | 3.18 Comm | 0.53174 | 0.53174 | 0.53174 | 0.0 | 2.15 Output | 0.00058341 | 0.00058341 | 0.00058341 | 0.0 | 0.00 Modify | 0.0026841 | 0.0026841 | 0.0026841 | 0.0 | 0.01 Other | | 1.476 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43320 ave 43320 max 43320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43320 Ave neighs/atom = 373.448 Neighbor list builds = 102 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 380318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 380318 -404.17555 -404.17555 -234.26675 468.84816 8.2027468 -1179.8511 -404.17555 0 380400 -404.17933 -404.17933 47.023022 54.295938 27.537499 59.23563 -404.17933 0 380500 -404.17936 -404.17936 -0.33477764 1.0000334 -0.93328007 -1.0710862 -404.17936 0 380600 -404.17936 -404.17936 5.2875529 4.2932586 2.8208892 8.7485108 -404.17936 0 380700 -404.17936 -404.17936 0.99447118 3.0265213 -0.63939384 0.59628612 -404.17936 0 380800 -404.17936 -404.17936 -0.0398222 -0.15870435 -0.14615042 0.18538818 -404.17936 0 380900 -404.17936 -404.17936 0.010143987 0.29995336 -0.17717603 -0.092345366 -404.17936 0 381000 -404.17936 -404.17936 -0.18472137 -0.39131095 -0.037371586 -0.12548158 -404.17936 0 381100 -404.17936 -404.17936 -0.025223194 -0.045209255 0.0028070259 -0.033267352 -404.17936 0 381200 -404.17936 -404.17936 0.0082864505 0.013819144 0.014836952 -0.0037967444 -404.17936 0 381300 -404.17936 -404.17936 -0.00019881692 0.0019853564 0.0024154803 -0.0049972876 -404.17936 0 381400 -404.17936 -404.17936 1.074425e-05 8.7558033e-06 7.5520493e-06 1.5924899e-05 -404.17936 0 381435 -404.17936 -404.17936 4.1837824e-08 -7.5980762e-08 1.5126084e-08 1.8636815e-07 -404.17936 0 Loop time of 23.2175 on 1 procs for 1117 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.175552786 -404.179364959 -404.179364959 Force two-norm initial, final = 1.13052 4.05669e-10 Force max component initial, final = 1.00899 1.594e-10 Final line search alpha, max atom move = 1 1.594e-10 Iterations, force evaluations = 1117 2234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.311 | 20.311 | 20.311 | 0.0 | 87.48 Neigh | 0.94777 | 0.94777 | 0.94777 | 0.0 | 4.08 Comm | 0.53376 | 0.53376 | 0.53376 | 0.0 | 2.30 Output | 0.00053024 | 0.00053024 | 0.00053024 | 0.0 | 0.00 Modify | 0.022884 | 0.022884 | 0.022884 | 0.0 | 0.10 Other | | 1.401 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43312 ave 43312 max 43312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43312 Ave neighs/atom = 373.379 Neighbor list builds = 110 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 381435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 381435 -404.31316 -404.31316 -264.96772 510.44918 12.567132 -1317.9195 -404.31316 0 381500 -404.31779 -404.31779 -59.153733 -93.419274 -67.679613 -16.362313 -404.31779 0 381600 -404.31799 -404.31799 0.027995626 -4.6860609 -11.600634 16.370682 -404.31799 0 381700 -404.318 -404.318 2.9185453 1.9819938 4.1119959 2.6616462 -404.318 0 381800 -404.318 -404.318 -0.44031976 -0.73450686 -0.085965859 -0.50048654 -404.318 0 381900 -404.318 -404.318 -0.20802286 -0.25963468 -0.2628785 -0.10155541 -404.318 0 382000 -404.318 -404.318 -0.30139081 -0.39954093 -0.40237377 -0.10225774 -404.318 0 382100 -404.318 -404.318 -0.2137868 -0.28327892 -0.28968146 -0.068400014 -404.318 0 382200 -404.318 -404.318 0.0061922726 -0.03464124 -0.03688065 0.090098707 -404.318 0 382300 -404.318 -404.318 -0.10021347 -0.10352705 -0.10373337 -0.093379992 -404.318 0 382400 -404.318 -404.318 -0.0064526412 0.011313025 0.020237509 -0.050908457 -404.318 0 382500 -404.318 -404.318 0.013043409 0.0052437181 0.011999718 0.021886791 -404.318 0 382600 -404.318 -404.318 1.758518e-06 3.8347301e-06 -1.2403905e-06 2.6812143e-06 -404.318 0 382700 -404.318 -404.318 -5.8467054e-09 -2.8869135e-09 -1.9414522e-08 4.7613191e-09 -404.318 0 382753 -404.318 -404.318 -3.8383455e-09 -6.8577952e-09 -3.4288541e-10 -4.3143559e-09 -404.318 0 Loop time of 27.2629 on 1 procs for 1318 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.313159093 -404.318000118 -404.318000118 Force two-norm initial, final = 1.25879 7.55169e-12 Force max component initial, final = 1.12679 5.86027e-12 Final line search alpha, max atom move = 1 5.86027e-12 Iterations, force evaluations = 1318 2636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.846 | 23.846 | 23.846 | 0.0 | 87.47 Neigh | 0.88508 | 0.88508 | 0.88508 | 0.0 | 3.25 Comm | 0.83902 | 0.83902 | 0.83902 | 0.0 | 3.08 Output | 0.00062585 | 0.00062585 | 0.00062585 | 0.0 | 0.00 Modify | 0.023388 | 0.023388 | 0.023388 | 0.0 | 0.09 Other | | 1.669 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43324 ave 43324 max 43324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43324 Ave neighs/atom = 373.483 Neighbor list builds = 106 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 : 382753 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 382753 -404.46134 -404.46134 -287.33097 510.83062 18.384464 -1391.208 -404.46134 0 382800 -404.46652 -404.46652 118.05636 182.51774 96.873586 74.777748 -404.46652 0 382900 -404.4669 -404.4669 -0.0096009592 16.74139 -42.375559 25.605367 -404.4669 0 383000 -404.46693 -404.46693 -1.7168541 -7.4504626 4.7298401 -2.4299396 -404.46693 0 383100 -404.46693 -404.46693 0.68667056 0.069089413 0.75025338 1.2406689 -404.46693 0 383200 -404.46693 -404.46693 -1.2237745 -1.5218263 -1.3096708 -0.83982638 -404.46693 0 383300 -404.46693 -404.46693 -0.076734751 -0.032446447 0.080120965 -0.27787877 -404.46693 0 383347 -404.46693 -404.46693 -0.010118031 0.0074059069 -0.0089886056 -0.028771393 -404.46693 0 Loop time of 12.9773 on 1 procs for 594 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.461344012 -404.4669274 -404.4669274 Force two-norm initial, final = 1.32175 3.3826e-05 Force max component initial, final = 1.18913 2.45964e-05 Final line search alpha, max atom move = 1 2.45964e-05 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.832 | 10.832 | 10.832 | 0.0 | 83.47 Neigh | 0.91431 | 0.91431 | 0.91431 | 0.0 | 7.05 Comm | 0.38296 | 0.38296 | 0.38296 | 0.0 | 2.95 Output | 0.00029635 | 0.00029635 | 0.00029635 | 0.0 | 0.00 Modify | 0.00137 | 0.00137 | 0.00137 | 0.0 | 0.01 Other | | 0.8464 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43360 ave 43360 max 43360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43360 Ave neighs/atom = 373.793 Neighbor list builds = 121 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 : 383347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 383347 -404.61387 -404.61387 -292.64629 482.42737 58.424939 -1418.7912 -404.61387 0 383400 -404.61936 -404.61936 65.245561 23.590922 141.51201 30.63375 -404.61936 0 383500 -404.61975 -404.61975 -2.3075583 -16.259631 4.3227227 5.0142333 -404.61975 0 383600 -404.61976 -404.61976 1.3162958 3.4106811 -1.3206823 1.8588886 -404.61976 0 383700 -404.61976 -404.61976 1.4398335 1.7286383 -0.030749365 2.6216117 -404.61976 0 383800 -404.61976 -404.61976 -0.010730715 0.12657496 0.075670021 -0.23443712 -404.61976 0 383900 -404.61976 -404.61976 -0.025732181 0.0064893765 -0.0093625632 -0.074323355 -404.61976 0 384000 -404.61976 -404.61976 -0.0070628502 -0.0044768901 0.004575166 -0.021286826 -404.61976 0 384100 -404.61976 -404.61976 -0.0037107557 -0.0038551001 -0.0039340133 -0.0033431537 -404.61976 0 384200 -404.61976 -404.61976 1.2904261e-09 -1.7430725e-08 -4.7927122e-09 2.6094716e-08 -404.61976 0 384215 -404.61976 -404.61976 3.63758e-07 2.0771334e-07 6.7797326e-07 2.0558741e-07 -404.61976 0 Loop time of 18.2341 on 1 procs for 868 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.613866393 -404.619757792 -404.619757792 Force two-norm initial, final = 1.33775 6.31853e-10 Force max component initial, final = 1.21236 5.79209e-10 Final line search alpha, max atom move = 1 5.79209e-10 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.901 | 15.901 | 15.901 | 0.0 | 87.20 Neigh | 0.82657 | 0.82657 | 0.82657 | 0.0 | 4.53 Comm | 0.55835 | 0.55835 | 0.55835 | 0.0 | 3.06 Output | 0.00042844 | 0.00042844 | 0.00042844 | 0.0 | 0.00 Modify | 0.022438 | 0.022438 | 0.022438 | 0.0 | 0.12 Other | | 0.9254 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7236 ave 7236 max 7236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43376 ave 43376 max 43376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43376 Ave neighs/atom = 373.931 Neighbor list builds = 106 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 384215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 384215 -404.76247 -404.76247 -273.47561 435.10473 96.685008 -1352.2166 -404.76247 0 384300 -404.76784 -404.76784 4.3965853 32.300684 -10.305192 -8.805736 -404.76784 0 384400 -404.76798 -404.76798 6.0505013 -9.9112766 11.224656 16.838124 -404.76798 0 384500 -404.76799 -404.76799 -0.18504522 -0.1449213 -1.8357647 1.4255503 -404.76799 0 384600 -404.76799 -404.76799 -0.25790367 -0.36015738 -0.62437483 0.21082119 -404.76799 0 384700 -404.76799 -404.76799 -0.32093068 0.0044955478 -0.63202266 -0.33526491 -404.76799 0 384800 -404.76799 -404.76799 0.035348435 -0.084435291 0.14789893 0.04258166 -404.76799 0 384900 -404.76799 -404.76799 -0.013266964 -0.026023277 -0.0082345144 -0.0055431005 -404.76799 0 385000 -404.76799 -404.76799 -8.7268287e-06 -1.5938361e-05 -0.0001646631 0.00015442098 -404.76799 0 385100 -404.76799 -404.76799 4.317931e-08 -2.5818535e-08 8.8403159e-08 6.6953307e-08 -404.76799 0 385106 -404.76799 -404.76799 1.1696e-07 -1.3922181e-07 3.4568797e-07 1.4441383e-07 -404.76799 0 Loop time of 18.7802 on 1 procs for 891 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.762474863 -404.767990236 -404.767990236 Force two-norm initial, final = 1.27131 3.45375e-10 Force max component initial, final = 1.15515 2.9525e-10 Final line search alpha, max atom move = 1 2.9525e-10 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.127 | 16.127 | 16.127 | 0.0 | 85.87 Neigh | 0.89983 | 0.89983 | 0.89983 | 0.0 | 4.79 Comm | 0.45471 | 0.45471 | 0.45471 | 0.0 | 2.42 Output | 0.020825 | 0.020825 | 0.020825 | 0.0 | 0.11 Modify | 0.0020392 | 0.0020392 | 0.0020392 | 0.0 | 0.01 Other | | 1.276 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43400 ave 43400 max 43400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43400 Ave neighs/atom = 374.138 Neighbor list builds = 120 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 385106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 385106 -404.89745 -404.89745 -255.62534 308.49054 129.62356 -1204.9901 -404.89745 0 385200 -404.90185 -404.90185 -11.306081 28.506813 -89.840917 27.41586 -404.90185 0 385300 -404.90193 -404.90193 1.5659074 1.7886436 3.3426415 -0.43356277 -404.90193 0 385400 -404.90193 -404.90193 -1.0879067 0.80704331 -1.8419672 -2.2287962 -404.90193 0 385500 -404.90193 -404.90193 -0.11994179 0.11582507 -0.64681622 0.17116577 -404.90193 0 385600 -404.90193 -404.90193 0.12620756 -0.41878789 0.69410017 0.1033104 -404.90193 0 385700 -404.90193 -404.90193 -0.08947566 -0.20524234 -0.19174725 0.12856261 -404.90193 0 385800 -404.90193 -404.90193 -0.033427471 -0.024685378 -0.033683049 -0.041913984 -404.90193 0 385900 -404.90193 -404.90193 -0.0070950759 -0.029779551 0.0048697195 0.0036246041 -404.90193 0 386000 -404.90193 -404.90193 -0.013672685 -0.0059898519 -0.0096042318 -0.02542397 -404.90193 0 386022 -404.90193 -404.90193 -0.01026615 -0.003102039 -0.0093500771 -0.018346334 -404.90193 0 Loop time of 19.1601 on 1 procs for 916 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.897450852 -404.901927572 -404.901927572 Force two-norm initial, final = 1.11918 2.02662e-05 Force max component initial, final = 1.02913 1.56718e-05 Final line search alpha, max atom move = 1 1.56718e-05 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.528 | 16.528 | 16.528 | 0.0 | 86.26 Neigh | 0.94987 | 0.94987 | 0.94987 | 0.0 | 4.96 Comm | 0.4427 | 0.4427 | 0.4427 | 0.0 | 2.31 Output | 0.00042868 | 0.00042868 | 0.00042868 | 0.0 | 0.00 Modify | 0.0020795 | 0.0020795 | 0.0020795 | 0.0 | 0.01 Other | | 1.237 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43412 ave 43412 max 43412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43412 Ave neighs/atom = 374.241 Neighbor list builds = 103 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 : 386022 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386022 -405.00887 -405.00887 -214.74117 168.4123 175.88535 -988.52115 -405.00887 0 386100 -405.01184 -405.01184 -8.8096946 31.047349 -25.083596 -32.392837 -405.01184 0 386200 -405.01193 -405.01193 0.98595413 8.0794622 -3.707531 -1.4140688 -405.01193 0 386300 -405.01193 -405.01193 0.9416714 2.1837478 -2.1229397 2.7642061 -405.01193 0 386400 -405.01193 -405.01193 -1.7219518 -2.9252019 -1.1394926 -1.1011607 -405.01193 0 386500 -405.01193 -405.01193 0.87521857 0.44750796 0.72052333 1.4576244 -405.01193 0 386600 -405.01193 -405.01193 -0.42421543 -0.50015831 -0.38457315 -0.38791483 -405.01193 0 386700 -405.01193 -405.01193 -0.11946105 -0.23596048 -0.11735351 -0.0050691437 -405.01193 0 386800 -405.01193 -405.01193 0.019164903 0.0037469587 0.012276182 0.04147157 -405.01193 0 386900 -405.01193 -405.01193 -0.0035779279 0.0016837314 -0.00062554557 -0.01179197 -405.01193 0 386967 -405.01193 -405.01193 2.0472923e-05 -0.00040099291 0.00013613561 0.00032627607 -405.01193 0 Loop time of 19.902 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 = -405.008866596 -405.01192903 -405.01192903 Force two-norm initial, final = 0.911917 6.22678e-07 Force max component initial, final = 0.844068 3.42288e-07 Final line search alpha, max atom move = 1 3.42288e-07 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.167 | 17.167 | 17.167 | 0.0 | 86.26 Neigh | 0.9872 | 0.9872 | 0.9872 | 0.0 | 4.96 Comm | 0.63071 | 0.63071 | 0.63071 | 0.0 | 3.17 Output | 0.00045323 | 0.00045323 | 0.00045323 | 0.0 | 0.00 Modify | 0.0021815 | 0.0021815 | 0.0021815 | 0.0 | 0.01 Other | | 1.114 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43416 ave 43416 max 43416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43416 Ave neighs/atom = 374.276 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 : 386967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 386967 -405.08838 -405.08838 -141.67425 16.470375 243.45071 -684.94384 -405.08838 0 387000 -405.08974 -405.08974 49.203738 97.108848 24.323728 26.178639 -405.08974 0 387100 -405.0899 -405.0899 24.225862 19.505413 34.651452 18.520722 -405.0899 0 387200 -405.0899 -405.0899 -2.240449 0.14564489 -2.3598573 -4.5071347 -405.0899 0 387300 -405.08991 -405.08991 4.0102323 3.5608201 4.0465613 4.4233155 -405.08991 0 387400 -405.08991 -405.08991 -1.8129667 -1.9944527 -1.0072854 -2.437162 -405.08991 0 387500 -405.08991 -405.08991 0.17412503 0.38074122 -0.18118164 0.32281551 -405.08991 0 387600 -405.08991 -405.08991 0.0078730106 0.014709569 0.016565874 -0.0076564115 -405.08991 0 387700 -405.08991 -405.08991 0.00057129332 0.00060687373 0.00059306088 0.00051394537 -405.08991 0 387800 -405.08991 -405.08991 -8.9752901e-08 -1.3208206e-07 -7.1251229e-08 -6.592542e-08 -405.08991 0 387856 -405.08991 -405.08991 -7.6577296e-09 3.9024089e-09 -1.5343085e-08 -1.1532513e-08 -405.08991 0 Loop time of 18.7102 on 1 procs for 889 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.088382694 -405.089906428 -405.089906428 Force two-norm initial, final = 0.650859 2.03052e-11 Force max component initial, final = 0.584744 1.30959e-11 Final line search alpha, max atom move = 1 1.30959e-11 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.102 | 16.102 | 16.102 | 0.0 | 86.06 Neigh | 0.90811 | 0.90811 | 0.90811 | 0.0 | 4.85 Comm | 0.35227 | 0.35227 | 0.35227 | 0.0 | 1.88 Output | 0.00045085 | 0.00045085 | 0.00045085 | 0.0 | 0.00 Modify | 0.083558 | 0.083558 | 0.083558 | 0.0 | 0.45 Other | | 1.264 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43416 ave 43416 max 43416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43416 Ave neighs/atom = 374.276 Neighbor list builds = 114 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 387856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 387856 -405.1302 -405.1302 -83.193529 -177.97354 297.67176 -369.2788 -405.1302 0 387900 -405.13064 -405.13064 0.29702658 34.871966 -12.973615 -21.007272 -405.13064 0 388000 -405.13066 -405.13066 0.44383091 8.4051334 -2.6049912 -4.4686495 -405.13066 0 388100 -405.13066 -405.13066 0.84462368 2.3583233 3.0794991 -2.9039513 -405.13066 0 388200 -405.13066 -405.13066 0.19532249 0.75873536 -0.54013624 0.36736834 -405.13066 0 388300 -405.13066 -405.13066 -0.27317743 -0.23766619 -0.18709681 -0.39476928 -405.13066 0 388400 -405.13066 -405.13066 -0.0016762376 -0.031171005 -0.6256529 0.65179519 -405.13066 0 388500 -405.13066 -405.13066 -0.025028856 -0.014362853 -0.025008791 -0.035714924 -405.13066 0 388600 -405.13066 -405.13066 0.00023109042 0.00072453306 -0.00065880982 0.00062754803 -405.13066 0 388609 -405.13066 -405.13066 -0.00013296979 -0.00050343911 9.4832938e-05 9.6967991e-06 -405.13066 0 Loop time of 15.7054 on 1 procs for 753 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.130195081 -405.130661707 -405.130661707 Force two-norm initial, final = 0.445009 5.14146e-06 Force max component initial, final = 0.315222 1.1152e-06 Final line search alpha, max atom move = 1 1.1152e-06 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.66 | 13.66 | 13.66 | 0.0 | 86.98 Neigh | 0.69161 | 0.69161 | 0.69161 | 0.0 | 4.40 Comm | 0.30931 | 0.30931 | 0.30931 | 0.0 | 1.97 Output | 0.00038314 | 0.00038314 | 0.00038314 | 0.0 | 0.00 Modify | 0.0017064 | 0.0017064 | 0.0017064 | 0.0 | 0.01 Other | | 1.043 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43406 ave 43406 max 43406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43406 Ave neighs/atom = 374.19 Neighbor list builds = 78 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 388609 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 388609 -405.13328 -405.13328 -16.14175 -356.49115 345.4917 -37.425801 -405.13328 0 388700 -405.13337 -405.13337 -0.25438569 -0.11674584 -1.1564161 0.51000492 -405.13337 0 388800 -405.13337 -405.13337 -0.50983947 -1.1196675 0.046694402 -0.45654528 -405.13337 0 388900 -405.13337 -405.13337 0.15812599 -0.33094432 0.24322404 0.56209824 -405.13337 0 389000 -405.13337 -405.13337 0.13048283 0.23715083 0.0035903498 0.15070729 -405.13337 0 389100 -405.13337 -405.13337 0.014314634 0.020115972 0.006467634 0.016360296 -405.13337 0 389200 -405.13337 -405.13337 -0.018329696 -0.010690819 -0.023754895 -0.020543375 -405.13337 0 389300 -405.13337 -405.13337 0.013920585 0.021376522 0.0049992635 0.01538597 -405.13337 0 389302 -405.13337 -405.13337 -0.0015864837 -0.0062734193 0.0051156185 -0.0036016504 -405.13337 0 Loop time of 14.0316 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 = -405.13328215 -405.133368372 -405.133368372 Force two-norm initial, final = 0.42579 1.03807e-05 Force max component initial, final = 0.304286 5.35574e-06 Final line search alpha, max atom move = 1 5.35574e-06 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.797 | 12.797 | 12.797 | 0.0 | 91.20 Neigh | 0.17849 | 0.17849 | 0.17849 | 0.0 | 1.27 Comm | 0.29422 | 0.29422 | 0.29422 | 0.0 | 2.10 Output | 0.00034428 | 0.00034428 | 0.00034428 | 0.0 | 0.00 Modify | 0.0016105 | 0.0016105 | 0.0016105 | 0.0 | 0.01 Other | | 0.7596 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43403 ave 43403 max 43403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43403 Ave neighs/atom = 374.164 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 : 389302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389302 -405.10133 -405.10133 63.840225 -465.77505 395.38879 261.90694 -405.10133 0 389400 -405.1017 -405.1017 -6.4059505 -24.634886 -2.6436627 8.0606971 -405.1017 0 389500 -405.1017 -405.1017 -2.1793688 -3.9675362 -2.9792688 0.4086986 -405.1017 0 389600 -405.1017 -405.1017 -2.0910599 -0.6617605 -3.5629684 -2.0484508 -405.1017 0 389700 -405.1017 -405.1017 -0.14050774 0.3587744 -0.0488572 -0.73144042 -405.1017 0 389800 -405.1017 -405.1017 -0.13217853 -0.1710779 -0.48557548 0.26011778 -405.1017 0 389900 -405.1017 -405.1017 0.030101355 -0.0013666433 0.19127761 -0.099606901 -405.1017 0 389933 -405.1017 -405.1017 -0.029033307 -0.0098950984 -0.095990305 0.018785483 -405.1017 0 Loop time of 13.4678 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 = -405.101331184 -405.10170128 -405.10170128 Force two-norm initial, final = 0.573999 0.000108467 Force max component initial, final = 0.397564 8.1919e-05 Final line search alpha, max atom move = 1 8.1919e-05 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.347 | 11.347 | 11.347 | 0.0 | 84.25 Neigh | 0.83489 | 0.83489 | 0.83489 | 0.0 | 6.20 Comm | 0.29344 | 0.29344 | 0.29344 | 0.0 | 2.18 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.00 Modify | 0.017707 | 0.017707 | 0.017707 | 0.0 | 0.13 Other | | 0.9748 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43388 ave 43388 max 43388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43388 Ave neighs/atom = 374.034 Neighbor list builds = 102 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 389933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 389933 -405.04192 -405.04192 112.77416 -580.60757 390.88457 528.04549 -405.04192 0 390000 -405.04292 -405.04292 -11.891552 -13.625669 -10.169281 -11.879706 -405.04292 0 390100 -405.04295 -405.04295 0.88468444 -1.9806493 3.7522878 0.88241482 -405.04295 0 390200 -405.04295 -405.04295 1.4752141 -2.8320214 2.6669703 4.5906934 -405.04295 0 390300 -405.04296 -405.04296 0.025760372 -0.00045716949 0.0014972599 0.076241026 -405.04296 0 390400 -405.04296 -405.04296 -0.0068343489 -0.0027853478 -0.019861849 0.0021441499 -405.04296 0 390500 -405.04296 -405.04296 0.007086913 0.0049874327 0.0057465299 0.010526776 -405.04296 0 390510 -405.04296 -405.04296 0.0041547149 8.0187575e-05 -0.0021817724 0.01456573 -405.04296 0 Loop time of 12.0579 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 = -405.04191697 -405.042955085 -405.042955085 Force two-norm initial, final = 0.764417 1.37407e-05 Force max component initial, final = 0.495606 1.24322e-05 Final line search alpha, max atom move = 1 1.24322e-05 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.631 | 10.631 | 10.631 | 0.0 | 88.17 Neigh | 0.49888 | 0.49888 | 0.49888 | 0.0 | 4.14 Comm | 0.24857 | 0.24857 | 0.24857 | 0.0 | 2.06 Output | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.00 Modify | 0.0012958 | 0.0012958 | 0.0012958 | 0.0 | 0.01 Other | | 0.6774 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43387 ave 43387 max 43387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43387 Ave neighs/atom = 374.026 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 390510 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 390510 -404.97401 -404.97401 118.22058 -10.539978 -230.90892 596.11064 -404.97401 0 390600 -404.97515 -404.97515 -2.8508097 -8.1916747 25.771784 -26.132538 -404.97515 0 390700 -404.97516 -404.97516 4.9276757 0.85849918 5.0816725 8.8428553 -404.97516 0 390800 -404.97517 -404.97517 -1.6690431 -2.6227852 -3.1458424 0.76149812 -404.97517 0 390900 -404.97517 -404.97517 0.042117286 0.012569052 -0.59950205 0.71328486 -404.97517 0 391000 -404.97517 -404.97517 -0.24324023 0.28364358 -0.17262203 -0.84074224 -404.97517 0 391100 -404.97517 -404.97517 -0.11124288 -0.10277524 -0.049401376 -0.18155201 -404.97517 0 391200 -404.97517 -404.97517 -0.040973507 -0.012269128 -0.03533117 -0.075320224 -404.97517 0 391300 -404.97517 -404.97517 -0.051768512 -0.056550508 -0.056993419 -0.04176161 -404.97517 0 391400 -404.97517 -404.97517 0.012438316 0.0031366657 -0.024215988 0.058394272 -404.97517 0 391500 -404.97517 -404.97517 0.0026060645 0.0030020031 0.0047096951 0.00010649539 -404.97517 0 391600 -404.97517 -404.97517 -2.6494759e-06 7.8085101e-05 0.00010621427 -0.0001922478 -404.97517 0 391700 -404.97517 -404.97517 -5.0681633e-08 -1.1293994e-07 -2.9102318e-08 -1.0002645e-08 -404.97517 0 391800 -404.97517 -404.97517 4.2145022e-09 1.1989135e-08 2.8374116e-09 -2.1830395e-09 -404.97517 0 391887 -404.97517 -404.97517 -2.6254961e-08 1.0042746e-08 -3.1536246e-08 -5.7271383e-08 -404.97517 0 Loop time of 28.4906 on 1 procs for 1377 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.974012049 -404.97516586 -404.97516586 Force two-norm initial, final = 0.572852 7.3192e-11 Force max component initial, final = 0.508892 4.88859e-11 Final line search alpha, max atom move = 1 4.88859e-11 Iterations, force evaluations = 1377 2754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.722 | 24.722 | 24.722 | 0.0 | 86.77 Neigh | 1.0429 | 1.0429 | 1.0429 | 0.0 | 3.66 Comm | 0.87753 | 0.87753 | 0.87753 | 0.0 | 3.08 Output | 0.0006094 | 0.0006094 | 0.0006094 | 0.0 | 0.00 Modify | 0.023571 | 0.023571 | 0.023571 | 0.0 | 0.08 Other | | 1.825 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43387 ave 43387 max 43387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43387 Ave neighs/atom = 374.026 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 : 391887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 391887 -404.88596 -404.88596 165.94369 -633.07867 319.04497 811.86479 -404.88596 0 391900 -404.88755 -404.88755 176.39113 125.8048 308.31398 95.054602 -404.88755 0 392000 -404.88804 -404.88804 -20.278951 -2.9206765 -51.472222 -6.4439554 -404.88804 0 392100 -404.88805 -404.88805 3.0619421 2.7659768 5.9168224 0.50302714 -404.88805 0 392200 -404.88805 -404.88805 -0.20492418 0.3391412 -1.5974974 0.64358365 -404.88805 0 392300 -404.88805 -404.88805 -0.36665909 -0.50339765 -0.38867938 -0.20790023 -404.88805 0 392357 -404.88805 -404.88805 0.12152225 0.11450861 0.38272786 -0.13266972 -404.88805 0 Loop time of 9.95728 on 1 procs for 470 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.885955957 -404.888047584 -404.888047584 Force two-norm initial, final = 0.948578 0.000387419 Force max component initial, final = 0.69314 0.000326726 Final line search alpha, max atom move = 1 0.000326726 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3371 | 8.3371 | 8.3371 | 0.0 | 83.73 Neigh | 0.79292 | 0.79292 | 0.79292 | 0.0 | 7.96 Comm | 0.17972 | 0.17972 | 0.17972 | 0.0 | 1.80 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.00 Modify | 0.001061 | 0.001061 | 0.001061 | 0.0 | 0.01 Other | | 0.6462 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 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 : 392357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 392357 -404.79232 -404.79232 167.55197 -658.009 289.88399 870.78092 -404.79232 0 392400 -404.79454 -404.79454 15.159969 -46.621732 81.381804 10.719834 -404.79454 0 392500 -404.79466 -404.79466 2.3988966 11.162141 7.3428309 -11.308282 -404.79466 0 392600 -404.79467 -404.79467 -1.5067686 -4.9062026 0.45362366 -0.067726966 -404.79467 0 392700 -404.79467 -404.79467 -0.13534815 -0.87347115 2.9840644 -2.5166377 -404.79467 0 392800 -404.79467 -404.79467 0.37832926 0.049273684 0.81547113 0.27024298 -404.79467 0 392900 -404.79467 -404.79467 0.029318355 0.13321805 -0.06775839 0.02249541 -404.79467 0 393000 -404.79467 -404.79467 0.01759399 -0.0668538 0.023343925 0.096291844 -404.79467 0 393078 -404.79467 -404.79467 -0.0100272 -0.0016993108 0.0034497398 -0.031832028 -404.79467 0 Loop time of 15.2614 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 = -404.792324229 -404.79466959 -404.79466959 Force two-norm initial, final = 0.995307 3.32981e-05 Force max component initial, final = 0.743628 2.71799e-05 Final line search alpha, max atom move = 1 2.71799e-05 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.086 | 13.086 | 13.086 | 0.0 | 85.75 Neigh | 0.81818 | 0.81818 | 0.81818 | 0.0 | 5.36 Comm | 0.3792 | 0.3792 | 0.3792 | 0.0 | 2.48 Output | 0.00033998 | 0.00033998 | 0.00033998 | 0.0 | 0.00 Modify | 0.001663 | 0.001663 | 0.001663 | 0.0 | 0.01 Other | | 0.9759 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43390 ave 43390 max 43390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43390 Ave neighs/atom = 374.052 Neighbor list builds = 104 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 : 393078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 393078 -404.70126 -404.70126 176.80172 -618.10316 278.03595 870.47238 -404.70126 0 393100 -404.70321 -404.70321 21.599043 28.039271 -16.798933 53.55679 -404.70321 0 393200 -404.70346 -404.70346 19.83275 21.738686 14.509882 23.249681 -404.70346 0 393300 -404.70348 -404.70348 1.5363621 5.1942671 9.8215142 -10.406695 -404.70348 0 393400 -404.70349 -404.70349 -1.3897994 -0.9346369 -0.81082643 -2.4239348 -404.70349 0 393500 -404.70349 -404.70349 1.5932549 2.474427 1.3388249 0.96651286 -404.70349 0 393600 -404.70349 -404.70349 -0.59294002 -1.7877541 -0.31655666 0.32549072 -404.70349 0 393700 -404.70349 -404.70349 0.20813566 0.15735981 0.21602653 0.25102064 -404.70349 0 393800 -404.70349 -404.70349 0.08260027 -0.023200424 -0.35307614 0.62407737 -404.70349 0 393900 -404.70349 -404.70349 -0.22993926 -0.25454369 -0.22432787 -0.21094622 -404.70349 0 394000 -404.70349 -404.70349 0.0067364686 0.0052371792 0.0033236289 0.011648598 -404.70349 0 394100 -404.70349 -404.70349 -0.0071835929 -0.012499729 -0.0091316942 8.0644301e-05 -404.70349 0 394200 -404.70349 -404.70349 -7.6028277e-07 -4.9939771e-07 -1.0975296e-06 -6.8392097e-07 -404.70349 0 394300 -404.70349 -404.70349 -5.4121159e-08 -1.0255e-07 9.7294669e-08 -1.5710815e-07 -404.70349 0 394340 -404.70349 -404.70349 2.2990123e-09 -8.1173068e-09 -3.3984987e-08 4.8999331e-08 -404.70349 0 Loop time of 26.7988 on 1 procs for 1262 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.701257632 -404.703486116 -404.703486116 Force two-norm initial, final = 0.972678 8.23338e-11 Force max component initial, final = 0.743476 4.18452e-11 Final line search alpha, max atom move = 1 4.18452e-11 Iterations, force evaluations = 1262 2524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.847 | 22.847 | 22.847 | 0.0 | 85.25 Neigh | 1.4913 | 1.4913 | 1.4913 | 0.0 | 5.56 Comm | 0.75768 | 0.75768 | 0.75768 | 0.0 | 2.83 Output | 0.00062609 | 0.00062609 | 0.00062609 | 0.0 | 0.00 Modify | 0.04374 | 0.04374 | 0.04374 | 0.0 | 0.16 Other | | 1.658 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43382 ave 43382 max 43382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43382 Ave neighs/atom = 373.983 Neighbor list builds = 183 Dangerous builds = 117 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 394340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 394340 -404.61953 -404.61953 169.48667 -526.29949 236.6304 798.1291 -404.61953 0 394400 -404.62127 -404.62127 -41.036865 -44.192962 -15.934148 -62.983485 -404.62127 0 394500 -404.62132 -404.62132 3.94015 19.644678 8.3465765 -16.170805 -404.62132 0 394600 -404.62133 -404.62133 -0.28352552 0.70753708 -0.33113972 -1.2269739 -404.62133 0 394700 -404.62133 -404.62133 0.45014161 1.5489658 -0.80487453 0.60633356 -404.62133 0 394800 -404.62133 -404.62133 0.027874761 0.43542355 -0.18403674 -0.16776253 -404.62133 0 394900 -404.62133 -404.62133 0.029057557 0.037425617 0.019934837 0.029812217 -404.62133 0 395000 -404.62133 -404.62133 -0.0011379624 -0.0084208046 0.0042777182 0.00072919938 -404.62133 0 395100 -404.62133 -404.62133 0.00011643984 -0.0011533306 -0.0019644265 0.0034670766 -404.62133 0 395200 -404.62133 -404.62133 1.6404024e-07 1.6374338e-06 2.1301245e-06 -3.2754376e-06 -404.62133 0 395243 -404.62133 -404.62133 -2.9706734e-08 1.9565671e-07 -4.5753754e-07 1.7276063e-07 -404.62133 0 Loop time of 18.9256 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 = -404.619527257 -404.621334992 -404.621334992 Force two-norm initial, final = 0.869016 5.10092e-10 Force max component initial, final = 0.681791 3.90851e-10 Final line search alpha, max atom move = 1 3.90851e-10 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.662 | 16.662 | 16.662 | 0.0 | 88.04 Neigh | 0.75645 | 0.75645 | 0.75645 | 0.0 | 4.00 Comm | 0.3951 | 0.3951 | 0.3951 | 0.0 | 2.09 Output | 0.020759 | 0.020759 | 0.020759 | 0.0 | 0.11 Modify | 0.002038 | 0.002038 | 0.002038 | 0.0 | 0.01 Other | | 1.089 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43350 ave 43350 max 43350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43350 Ave neighs/atom = 373.707 Neighbor list builds = 106 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 : 395243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 395243 -404.55213 -404.55213 133.44764 -432.35596 184.45333 648.24555 -404.55213 0 395300 -404.55328 -404.55328 -9.7518437 -8.0173153 -7.0845187 -14.153697 -404.55328 0 395400 -404.55333 -404.55333 19.107196 14.50136 25.891974 16.928253 -404.55333 0 395500 -404.55333 -404.55333 5.1038731 3.5264777 1.7089756 10.076166 -404.55333 0 395600 -404.55333 -404.55333 -1.5514159 -0.91744772 -1.0524061 -2.6843941 -404.55333 0 395700 -404.55333 -404.55333 1.1015792 1.6993987 -0.49528024 2.1006191 -404.55333 0 395800 -404.55333 -404.55333 0.25831115 0.11517527 0.14875458 0.5110036 -404.55333 0 395900 -404.55333 -404.55333 -0.0026290211 -0.026355553 -0.010005841 0.02847433 -404.55333 0 396000 -404.55333 -404.55333 3.8518185e-05 -0.00048426402 -0.00011153462 0.0007113532 -404.55333 0 396100 -404.55333 -404.55333 5.7807801e-06 4.1202251e-06 3.9131754e-06 9.3089398e-06 -404.55333 0 396200 -404.55333 -404.55333 1.5534044e-08 2.8931268e-08 4.2327658e-09 1.3438099e-08 -404.55333 0 396300 -404.55333 -404.55333 -3.9025338e-10 -4.3361309e-09 -1.1803527e-09 4.3457235e-09 -404.55333 0 396334 -404.55333 -404.55333 -2.9301748e-10 2.5850091e-09 -4.8729488e-09 1.4088872e-09 -404.55333 0 Loop time of 22.8187 on 1 procs for 1091 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.552125405 -404.553333104 -404.553333104 Force two-norm initial, final = 0.707156 6.23208e-12 Force max component initial, final = 0.553834 4.1633e-12 Final line search alpha, max atom move = 1 4.1633e-12 Iterations, force evaluations = 1091 2182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.637 | 19.637 | 19.637 | 0.0 | 86.06 Neigh | 1.2202 | 1.2202 | 1.2202 | 0.0 | 5.35 Comm | 0.60307 | 0.60307 | 0.60307 | 0.0 | 2.64 Output | 0.0005374 | 0.0005374 | 0.0005374 | 0.0 | 0.00 Modify | 0.0024896 | 0.0024896 | 0.0024896 | 0.0 | 0.01 Other | | 1.355 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43350 ave 43350 max 43350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43350 Ave neighs/atom = 373.707 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 : 396334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396334 -404.50257 -404.50257 99.178669 -310.80812 131.73563 476.6085 -404.50257 0 396400 -404.5032 -404.5032 -34.245729 -34.910564 -46.134011 -21.692613 -404.5032 0 396500 -404.50322 -404.50322 -4.5013979 -3.5442961 -1.6109591 -8.3489386 -404.50322 0 396600 -404.50322 -404.50322 0.532688 0.4358046 -0.10763147 1.2698909 -404.50322 0 396700 -404.50322 -404.50322 -0.45198919 0.55033058 0.12752493 -2.0338231 -404.50322 0 396800 -404.50322 -404.50322 -0.15197431 -0.12833048 -0.17116194 -0.1564305 -404.50322 0 396900 -404.50322 -404.50322 0.041595384 0.009082472 0.0071981532 0.10850553 -404.50322 0 396960 -404.50322 -404.50322 0.00073232479 -0.0040869973 -0.0043982948 0.010682266 -404.50322 0 Loop time of 12.9859 on 1 procs for 626 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.502574531 -404.503224263 -404.503224263 Force two-norm initial, final = 0.516009 2.32088e-05 Force max component initial, final = 0.407241 9.12697e-06 Final line search alpha, max atom move = 1 9.12697e-06 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.299 | 11.299 | 11.299 | 0.0 | 87.01 Neigh | 0.49939 | 0.49939 | 0.49939 | 0.0 | 3.85 Comm | 0.39084 | 0.39084 | 0.39084 | 0.0 | 3.01 Output | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.00 Modify | 0.0014126 | 0.0014126 | 0.0014126 | 0.0 | 0.01 Other | | 0.7947 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43358 ave 43358 max 43358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43358 Ave neighs/atom = 373.776 Neighbor list builds = 60 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 396960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 396960 -404.47336 -404.47336 65.715292 -173.2618 75.363021 295.04466 -404.47336 0 397000 -404.47358 -404.47358 -15.069632 -20.59774 -19.874824 -4.7363318 -404.47358 0 397100 -404.4736 -404.4736 -4.0382718 -6.2209436 -2.3780571 -3.5158146 -404.4736 0 397200 -404.4736 -404.4736 0.36513557 -0.17870445 -1.5551465 2.8292577 -404.4736 0 397300 -404.4736 -404.4736 -0.61091194 -0.079217755 -0.16870447 -1.5848136 -404.4736 0 397400 -404.4736 -404.4736 -0.27214101 -0.37611482 -0.35906979 -0.0812384 -404.4736 0 397500 -404.4736 -404.4736 -0.36063628 -0.5135375 -0.4698454 -0.098525931 -404.4736 0 397600 -404.4736 -404.4736 0.065329033 0.10675219 0.027045736 0.062189175 -404.4736 0 397700 -404.4736 -404.4736 0.014417221 0.025091974 0.010623992 0.0075356976 -404.4736 0 397799 -404.4736 -404.4736 -0.0041600622 -0.0026382 -0.0053039116 -0.0045380749 -404.4736 0 Loop time of 17.11 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 = -404.473363039 -404.473598048 -404.473598048 Force two-norm initial, final = 0.30934 9.73445e-06 Force max component initial, final = 0.252124 4.53243e-06 Final line search alpha, max atom move = 1 4.53243e-06 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.088 | 15.088 | 15.088 | 0.0 | 88.18 Neigh | 0.42332 | 0.42332 | 0.42332 | 0.0 | 2.47 Comm | 0.41494 | 0.41494 | 0.41494 | 0.0 | 2.43 Output | 0.020755 | 0.020755 | 0.020755 | 0.0 | 0.12 Modify | 0.0019193 | 0.0019193 | 0.0019193 | 0.0 | 0.01 Other | | 1.161 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43362 ave 43362 max 43362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43362 Ave neighs/atom = 373.81 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 : 397799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 397799 -404.46604 -404.46604 16.318464 -39.279145 15.047768 73.18677 -404.46604 0 397800 -404.46604 -404.46604 -14.029943 -15.336122 -5.677284 -21.076423 -404.46604 0 397900 -404.46606 -404.46606 -2.5762041 -2.9826398 -2.0845814 -2.661391 -404.46606 0 398000 -404.46606 -404.46606 -1.2020582 -1.4612985 -1.8962981 -0.24857808 -404.46606 0 398100 -404.46606 -404.46606 -0.1687613 -0.18865471 0.18026116 -0.49789035 -404.46606 0 398200 -404.46606 -404.46606 0.091908764 0.15464943 0.23528347 -0.11420661 -404.46606 0 398300 -404.46606 -404.46606 0.028705739 0.0045376395 0.024705418 0.056874159 -404.46606 0 398380 -404.46606 -404.46606 -0.0012797017 -0.00084608302 -0.00089341541 -0.0020996068 -404.46606 0 Loop time of 11.7081 on 1 procs for 581 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.466040968 -404.466063248 -404.466063248 Force two-norm initial, final = 0.076064 6.6084e-06 Force max component initial, final = 0.0625437 1.79426e-06 Final line search alpha, max atom move = 1 1.79426e-06 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.666 | 10.666 | 10.666 | 0.0 | 91.10 Neigh | 0.11461 | 0.11461 | 0.11461 | 0.0 | 0.98 Comm | 0.25986 | 0.25986 | 0.25986 | 0.0 | 2.22 Output | 0.00027299 | 0.00027299 | 0.00027299 | 0.0 | 0.00 Modify | 0.02161 | 0.02161 | 0.02161 | 0.0 | 0.18 Other | | 0.6455 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43386 ave 43386 max 43386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43386 Ave neighs/atom = 374.017 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 398380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 398380 -404.4809 -404.4809 -11.965525 111.96813 -23.144893 -124.71982 -404.4809 0 398400 -404.48096 -404.48096 -4.2447635 -5.7012613 -1.5584584 -5.4745707 -404.48096 0 398500 -404.48097 -404.48097 -2.513318 -1.5429917 0.4806523 -6.4776146 -404.48097 0 398600 -404.48097 -404.48097 -2.3629134 -1.8854606 -1.3643982 -3.8388813 -404.48097 0 398700 -404.48097 -404.48097 -0.25253018 -0.029185712 -0.16800281 -0.56040201 -404.48097 0 398800 -404.48097 -404.48097 -0.032725954 0.010482234 -0.1254666 0.016806505 -404.48097 0 398900 -404.48097 -404.48097 0.015289076 0.0099529496 -0.0050144117 0.040928692 -404.48097 0 399000 -404.48097 -404.48097 -0.017236259 -0.0032310976 0.0082061873 -0.056683868 -404.48097 0 399100 -404.48097 -404.48097 0.0013157246 0.0015335402 0.00028758927 0.0021260443 -404.48097 0 399200 -404.48097 -404.48097 1.206966e-07 1.0592028e-07 -8.398019e-08 3.401497e-07 -404.48097 0 399300 -404.48097 -404.48097 3.3018841e-09 -4.7121483e-09 8.542797e-09 6.0750035e-09 -404.48097 0 399368 -404.48097 -404.48097 2.7074406e-08 7.0881534e-08 2.1007741e-08 -1.0666056e-08 -404.48097 0 Loop time of 19.9217 on 1 procs for 988 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.480900777 -404.480968707 -404.480968707 Force two-norm initial, final = 0.150692 6.72609e-11 Force max component initial, final = 0.106584 6.05711e-11 Final line search alpha, max atom move = 1 6.05711e-11 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.774 | 17.774 | 17.774 | 0.0 | 89.22 Neigh | 0.23314 | 0.23314 | 0.23314 | 0.0 | 1.17 Comm | 0.6089 | 0.6089 | 0.6089 | 0.0 | 3.06 Output | 0.00046992 | 0.00046992 | 0.00046992 | 0.0 | 0.00 Modify | 0.018624 | 0.018624 | 0.018624 | 0.0 | 0.09 Other | | 1.287 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 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 : 399368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 399368 -404.51713 -404.51713 -71.717116 222.83529 -90.542493 -347.44414 -404.51713 0 399400 -404.51746 -404.51746 -1.9633023 -11.614044 9.8099298 -4.0857929 -404.51746 0 399500 -404.51749 -404.51749 -3.7349215 -3.4895796 3.7480107 -11.463196 -404.51749 0 399600 -404.51749 -404.51749 -1.6500592 1.8084558 -3.8846535 -2.8739798 -404.51749 0 399700 -404.51749 -404.51749 0.33672459 0.84807323 1.2852815 -1.123181 -404.51749 0 399800 -404.51749 -404.51749 0.14308315 -0.047175575 -0.081468828 0.55789386 -404.51749 0 399900 -404.51749 -404.51749 0.16857676 -0.045228492 0.021357772 0.529601 -404.51749 0 400000 -404.51749 -404.51749 0.15236224 -0.030273787 0.034478132 0.45288238 -404.51749 0 400100 -404.51749 -404.51749 0.0041578689 -0.02215356 0.045475082 -0.010847915 -404.51749 0 400122 -404.51749 -404.51749 0.0047536047 0.0051154844 -0.0056947151 0.014840045 -404.51749 0 Loop time of 15.5207 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 = -404.517134271 -404.51749125 -404.51749125 Force two-norm initial, final = 0.37372 1.94213e-05 Force max component initial, final = 0.296918 1.26825e-05 Final line search alpha, max atom move = 1 1.26825e-05 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.728 | 13.728 | 13.728 | 0.0 | 88.45 Neigh | 0.46401 | 0.46401 | 0.46401 | 0.0 | 2.99 Comm | 0.32363 | 0.32363 | 0.32363 | 0.0 | 2.09 Output | 0.00039768 | 0.00039768 | 0.00039768 | 0.0 | 0.00 Modify | 0.0016949 | 0.0016949 | 0.0016949 | 0.0 | 0.01 Other | | 1.003 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43412 ave 43412 max 43412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43412 Ave neighs/atom = 374.241 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 400122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400122 -404.57292 -404.57292 -108.56709 344.10383 -145.79439 -524.01071 -404.57292 0 400200 -404.57372 -404.57372 18.23614 -11.666774 41.51523 24.859964 -404.57372 0 400300 -404.57375 -404.57375 -0.59162661 0.78775363 2.7522025 -5.3148359 -404.57375 0 400400 -404.57375 -404.57375 1.9023669 2.5327693 1.3222628 1.8520688 -404.57375 0 400500 -404.57375 -404.57375 -0.065935989 -0.26653396 -0.056232052 0.12495805 -404.57375 0 400600 -404.57375 -404.57375 0.010204514 -0.016543255 0.1920354 -0.1448786 -404.57375 0 400612 -404.57375 -404.57375 0.0057474145 0.0080975653 0.010086594 -0.00094191536 -404.57375 0 Loop time of 10.8018 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 = -404.572923378 -404.573753494 -404.573753494 Force two-norm initial, final = 0.569029 2.6135e-05 Force max component initial, final = 0.447779 8.61906e-06 Final line search alpha, max atom move = 1 8.61906e-06 Iterations, force evaluations = 490 980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8534 | 8.8534 | 8.8534 | 0.0 | 81.96 Neigh | 0.98146 | 0.98146 | 0.98146 | 0.0 | 9.09 Comm | 0.34576 | 0.34576 | 0.34576 | 0.0 | 3.20 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.00 Modify | 0.0011437 | 0.0011437 | 0.0011437 | 0.0 | 0.01 Other | | 0.6198 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43400 ave 43400 max 43400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43400 Ave neighs/atom = 374.138 Neighbor list builds = 112 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 400612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 400612 -404.64557 -404.64557 -142.96875 446.72133 -194.20449 -681.42308 -404.64557 0 400700 -404.64693 -404.64693 6.5665275 2.0264097 7.1237571 10.549416 -404.64693 0 400800 -404.64696 -404.64696 5.0149819 8.6231909 0.087734375 6.3340203 -404.64696 0 400900 -404.64697 -404.64697 0.50409559 0.04051996 0.62300051 0.8487663 -404.64697 0 401000 -404.64697 -404.64697 1.9539241 1.6223361 2.3087885 1.9306477 -404.64697 0 401100 -404.64697 -404.64697 -0.040745498 -0.049271589 -0.076449146 0.0034842402 -404.64697 0 401200 -404.64697 -404.64697 0.0073372491 0.0059478105 -0.016304763 0.032368699 -404.64697 0 401300 -404.64697 -404.64697 -0.00618357 -0.0020597679 -0.0057869382 -0.010704004 -404.64697 0 401400 -404.64697 -404.64697 -2.203213e-06 -2.2054027e-06 -2.0843679e-06 -2.3198685e-06 -404.64697 0 401433 -404.64697 -404.64697 9.9171641e-07 1.2705468e-06 6.8518506e-07 1.0194174e-06 -404.64697 0 Loop time of 17.2767 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 = -404.645574623 -404.646965915 -404.646965915 Force two-norm initial, final = 0.739903 2.84064e-09 Force max component initial, final = 0.582235 1.08525e-09 Final line search alpha, max atom move = 1 1.08525e-09 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.954 | 14.954 | 14.954 | 0.0 | 86.56 Neigh | 0.71503 | 0.71503 | 0.71503 | 0.0 | 4.14 Comm | 0.44351 | 0.44351 | 0.44351 | 0.0 | 2.57 Output | 0.00039101 | 0.00039101 | 0.00039101 | 0.0 | 0.00 Modify | 0.001884 | 0.001884 | 0.001884 | 0.0 | 0.01 Other | | 1.162 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43420 ave 43420 max 43420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43420 Ave neighs/atom = 374.31 Neighbor list builds = 94 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 401433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 401433 -404.73081 -404.73081 -168.42994 541.53158 -257.36307 -789.45832 -404.73081 0 401500 -404.73267 -404.73267 -23.279475 -30.029835 -25.106078 -14.702512 -404.73267 0 401600 -404.73274 -404.73274 0.55136439 -3.4315391 6.0118454 -0.92621307 -404.73274 0 401700 -404.73274 -404.73274 2.475138 5.0113225 2.0371821 0.37690941 -404.73274 0 401800 -404.73274 -404.73274 1.0906943 2.2374978 -0.067253685 1.1018388 -404.73274 0 401900 -404.73274 -404.73274 0.63404586 1.2953982 -0.80854953 1.4152889 -404.73274 0 402000 -404.73274 -404.73274 -0.011124947 -0.10113182 0.17332073 -0.10556375 -404.73274 0 402100 -404.73274 -404.73274 0.0006648309 0.025394181 -0.023015375 -0.00038431347 -404.73274 0 402200 -404.73274 -404.73274 2.392844e-05 2.2616522e-05 2.5796227e-05 2.337257e-05 -404.73274 0 402249 -404.73274 -404.73274 9.0403328e-08 5.6109032e-08 1.5885795e-07 5.6243004e-08 -404.73274 0 Loop time of 17.168 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 = -404.7308104 -404.732743893 -404.732743893 Force two-norm initial, final = 0.874701 1.59719e-10 Force max component initial, final = 0.67446 1.35716e-10 Final line search alpha, max atom move = 1 1.35716e-10 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.805 | 14.805 | 14.805 | 0.0 | 86.24 Neigh | 0.74525 | 0.74525 | 0.74525 | 0.0 | 4.34 Comm | 0.52834 | 0.52834 | 0.52834 | 0.0 | 3.08 Output | 0.00040269 | 0.00040269 | 0.00040269 | 0.0 | 0.00 Modify | 0.062965 | 0.062965 | 0.062965 | 0.0 | 0.37 Other | | 1.026 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43472 ave 43472 max 43472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43472 Ave neighs/atom = 374.759 Neighbor list builds = 92 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 402249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402249 -404.82331 -404.82331 -177.96869 607.20756 -294.1067 -847.00695 -404.82331 0 402300 -404.82541 -404.82541 4.4477854 -50.069216 48.249189 15.163384 -404.82541 0 402400 -404.82556 -404.82556 2.0365644 -2.6097424 6.3590297 2.3604061 -404.82556 0 402500 -404.82556 -404.82556 -2.5951854 -1.8940302 -1.6145533 -4.2769727 -404.82556 0 402600 -404.82556 -404.82556 0.07535684 0.049536324 0.12518417 0.051350022 -404.82556 0 402700 -404.82556 -404.82556 0.11921802 0.11562236 -0.093219182 0.33525089 -404.82556 0 402800 -404.82556 -404.82556 -0.0067774805 -0.0075018928 -0.0057298024 -0.0071007465 -404.82556 0 402822 -404.82556 -404.82556 0.002933832 -0.0015559681 0.0033595681 0.006997896 -404.82556 0 Loop time of 12.2984 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 = -404.823310232 -404.825560215 -404.825560215 Force two-norm initial, final = 0.954236 1.00256e-05 Force max component initial, final = 0.723514 5.97838e-06 Final line search alpha, max atom move = 1 5.97838e-06 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.376 | 10.376 | 10.376 | 0.0 | 84.37 Neigh | 0.79415 | 0.79415 | 0.79415 | 0.0 | 6.46 Comm | 0.22756 | 0.22756 | 0.22756 | 0.0 | 1.85 Output | 0.00029039 | 0.00029039 | 0.00029039 | 0.0 | 0.00 Modify | 0.0013359 | 0.0013359 | 0.0013359 | 0.0 | 0.01 Other | | 0.8993 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43464 ave 43464 max 43464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43464 Ave neighs/atom = 374.69 Neighbor list builds = 92 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 402822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 402822 -404.91545 -404.91545 -166.51807 631.19576 -304.45484 -826.29513 -404.91545 0 402900 -404.91762 -404.91762 8.0954895 -3.5625115 -35.649619 63.498599 -404.91762 0 403000 -404.9177 -404.9177 0.27249183 -5.2149998 -0.74589894 6.7783742 -404.9177 0 403100 -404.9177 -404.9177 -1.5987855 2.1231011 -9.1171007 2.1976432 -404.9177 0 403200 -404.9177 -404.9177 -0.53686798 0.39695248 0.45102557 -2.458582 -404.9177 0 403300 -404.9177 -404.9177 0.34939316 -0.021126437 0.011993803 1.0573121 -404.9177 0 403400 -404.9177 -404.9177 0.012857195 0.17855469 -0.11179445 -0.028188658 -404.9177 0 403500 -404.9177 -404.9177 0.0068722663 0.035083403 -0.020449763 0.0059831596 -404.9177 0 403539 -404.9177 -404.9177 0.0020837724 0.023610428 -0.02130666 0.0039475486 -404.9177 0 Loop time of 15.7836 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 = -404.915447858 -404.917700227 -404.917700227 Force two-norm initial, final = 0.953895 2.78033e-05 Force max component initial, final = 0.70571 2.01527e-05 Final line search alpha, max atom move = 1 2.01527e-05 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.355 | 13.355 | 13.355 | 0.0 | 84.61 Neigh | 1.2695 | 1.2695 | 1.2695 | 0.0 | 8.04 Comm | 0.2458 | 0.2458 | 0.2458 | 0.0 | 1.56 Output | 0.00038099 | 0.00038099 | 0.00038099 | 0.0 | 0.00 Modify | 0.0016432 | 0.0016432 | 0.0016432 | 0.0 | 0.01 Other | | 0.9111 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43484 ave 43484 max 43484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43484 Ave neighs/atom = 374.862 Neighbor list builds = 162 Dangerous builds = 107 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 403539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 403539 -404.99867 -404.99867 -146.13565 597.76335 -312.09134 -724.07897 -404.99867 0 403600 -405.00041 -405.00041 21.449365 8.9336137 15.736055 39.678427 -405.00041 0 403700 -405.00047 -405.00047 -4.0486085 -8.4252673 -26.431185 22.710627 -405.00047 0 403800 -405.00048 -405.00048 -0.53811313 -1.9108303 -0.59947303 0.89596391 -405.00048 0 403900 -405.00048 -405.00048 -0.29007585 -0.83102623 -0.16541638 0.12621506 -405.00048 0 404000 -405.00048 -405.00048 0.18087381 0.18189018 0.75357941 -0.39284816 -405.00048 0 404100 -405.00048 -405.00048 0.12712112 0.098814046 0.020370379 0.26217893 -405.00048 0 404200 -405.00048 -405.00048 -0.012894091 -0.083195794 -0.030204671 0.074718192 -405.00048 0 404286 -405.00048 -405.00048 -0.00017542955 5.0174573e-05 6.5292837e-06 -0.00058299249 -405.00048 0 Loop time of 15.817 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 = -404.998665399 -405.000476437 -405.000476437 Force two-norm initial, final = 0.870039 1.79383e-06 Force max component initial, final = 0.618252 4.97847e-07 Final line search alpha, max atom move = 1 4.97847e-07 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.781 | 13.781 | 13.781 | 0.0 | 87.13 Neigh | 0.68598 | 0.68598 | 0.68598 | 0.0 | 4.34 Comm | 0.39933 | 0.39933 | 0.39933 | 0.0 | 2.52 Output | 0.00031924 | 0.00031924 | 0.00031924 | 0.0 | 0.00 Modify | 0.042472 | 0.042472 | 0.042472 | 0.0 | 0.27 Other | | 0.9079 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43460 ave 43460 max 43460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43460 Ave neighs/atom = 374.655 Neighbor list builds = 82 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 404286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 404286 -405.06294 -405.06294 -116.72226 524.50065 -314.53091 -560.13653 -405.06294 0 404300 -405.06385 -405.06385 -116.28746 -108.2177 -86.868983 -153.77568 -405.06385 0 404400 -405.06404 -405.06404 -7.9900546 -6.6673145 -20.270493 2.967644 -405.06404 0 404500 -405.06405 -405.06405 1.5359554 -1.2171677 -4.0457309 9.8707647 -405.06405 0 404600 -405.06405 -405.06405 -1.5501796 0.23755234 -0.064890973 -4.8232 -405.06405 0 404700 -405.06405 -405.06405 0.44718437 0.87114476 0.9203792 -0.44997087 -405.06405 0 404800 -405.06405 -405.06405 0.2545911 0.49341822 0.41449292 -0.14413784 -405.06405 0 404900 -405.06405 -405.06405 -0.028805112 0.24850267 0.03267094 -0.36758895 -405.06405 0 405000 -405.06405 -405.06405 0.048171091 0.19445286 0.078211631 -0.12815122 -405.06405 0 405100 -405.06405 -405.06405 0.033122701 0.37178899 -0.06443218 -0.2079887 -405.06405 0 405200 -405.06405 -405.06405 0.027558886 0.027518135 0.030661426 0.024497097 -405.06405 0 405300 -405.06405 -405.06405 0.0065035575 -0.014092146 -0.0042736259 0.037876445 -405.06405 0 405342 -405.06405 -405.06405 -1.0092571e-05 0.00041250495 0.00014801179 -0.00059079445 -405.06405 0 Loop time of 22.3265 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 = -405.062938336 -405.064051167 -405.064051167 Force two-norm initial, final = 0.726143 2.60277e-06 Force max component initial, final = 0.478204 5.96907e-07 Final line search alpha, max atom move = 1 5.96907e-07 Iterations, force evaluations = 1056 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.913 | 18.913 | 18.913 | 0.0 | 84.71 Neigh | 1.0812 | 1.0812 | 1.0812 | 0.0 | 4.84 Comm | 0.62777 | 0.62777 | 0.62777 | 0.0 | 2.81 Output | 0.00051188 | 0.00051188 | 0.00051188 | 0.0 | 0.00 Modify | 0.0024855 | 0.0024855 | 0.0024855 | 0.0 | 0.01 Other | | 1.702 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43468 ave 43468 max 43468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43468 Ave neighs/atom = 374.724 Neighbor list builds = 122 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 405342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 405342 -405.09905 -405.09905 -74.290578 408.45208 -306.21382 -325.10999 -405.09905 0 405400 -405.09945 -405.09945 4.3330668 2.8542845 4.032875 6.1120409 -405.09945 0 405500 -405.09946 -405.09946 0.84736187 2.1038535 1.5732926 -1.1350604 -405.09946 0 405600 -405.09946 -405.09946 0.70684521 1.2823781 -0.89584264 1.7340002 -405.09946 0 405700 -405.09946 -405.09946 -0.15773241 -0.22527933 -0.010301193 -0.23761671 -405.09946 0 405800 -405.09946 -405.09946 0.016108214 -0.0089154157 -0.0016348868 0.058874943 -405.09946 0 405900 -405.09946 -405.09946 -0.0028674032 -0.0014906787 0.00010931219 -0.0072208431 -405.09946 0 406000 -405.09946 -405.09946 0.004370394 0.0087294357 0.0073068943 -0.0029251479 -405.09946 0 406100 -405.09946 -405.09946 1.0976686e-07 -4.030369e-07 -2.4227655e-07 9.7461402e-07 -405.09946 0 406200 -405.09946 -405.09946 3.9102048e-08 4.3182784e-09 4.1440772e-08 7.1547093e-08 -405.09946 0 406205 -405.09946 -405.09946 -3.5280388e-09 -7.6156187e-09 -2.8665745e-09 -1.0192328e-10 -405.09946 0 Loop time of 17.6783 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 = -405.099045313 -405.09946255 -405.09946255 Force two-norm initial, final = 0.525043 1.29496e-11 Force max component initial, final = 0.348674 6.49914e-12 Final line search alpha, max atom move = 1 6.49914e-12 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.897 | 15.897 | 15.897 | 0.0 | 89.92 Neigh | 0.28462 | 0.28462 | 0.28462 | 0.0 | 1.61 Comm | 0.32989 | 0.32989 | 0.32989 | 0.0 | 1.87 Output | 0.00045609 | 0.00045609 | 0.00045609 | 0.0 | 0.00 Modify | 0.0019472 | 0.0019472 | 0.0019472 | 0.0 | 0.01 Other | | 1.165 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43446 ave 43446 max 43446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43446 Ave neighs/atom = 374.534 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 : 406205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406205 -405.09978 -405.09978 5.5915743 292.59003 -269.92347 -5.8918421 -405.09978 0 406300 -405.09985 -405.09985 1.4076611 2.2552256 0.39825081 1.5695068 -405.09985 0 406400 -405.09985 -405.09985 0.34452002 -2.6199386 -0.29531965 3.9488183 -405.09985 0 406500 -405.09985 -405.09985 0.22864119 0.47631957 0.14787477 0.06172923 -405.09985 0 406600 -405.09985 -405.09985 -0.0027246014 0.0010853192 0.002165517 -0.01142464 -405.09985 0 406700 -405.09985 -405.09985 1.1069516e-05 7.4495364e-07 2.296766e-05 9.4959358e-06 -405.09985 0 406800 -405.09985 -405.09985 -1.0915394e-07 2.1914547e-07 2.9072191e-07 -8.3732922e-07 -405.09985 0 406847 -405.09985 -405.09985 1.9337413e-08 2.6618388e-08 2.1707407e-08 9.6864429e-09 -405.09985 0 Loop time of 12.9633 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 = -405.099784718 -405.099850697 -405.099850697 Force two-norm initial, final = 0.340918 4.49559e-11 Force max component initial, final = 0.249755 2.27179e-11 Final line search alpha, max atom move = 1 2.27179e-11 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.699 | 11.699 | 11.699 | 0.0 | 90.24 Neigh | 0.031538 | 0.031538 | 0.031538 | 0.0 | 0.24 Comm | 0.39025 | 0.39025 | 0.39025 | 0.0 | 3.01 Output | 0.00030017 | 0.00030017 | 0.00030017 | 0.0 | 0.00 Modify | 0.0014763 | 0.0014763 | 0.0014763 | 0.0 | 0.01 Other | | 0.8413 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43398 ave 43398 max 43398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43398 Ave neighs/atom = 374.121 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 : 406847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 406847 -405.06162 -405.06162 70.95019 107.63524 -221.37616 326.59149 -405.06162 0 406900 -405.06201 -405.06201 22.02852 2.7930737 26.873142 36.419343 -405.06201 0 407000 -405.06203 -405.06203 5.6424535 6.8617337 0.83750142 9.2281255 -405.06203 0 407100 -405.06203 -405.06203 2.3450505 3.4965641 5.0320617 -1.4934742 -405.06203 0 407200 -405.06203 -405.06203 -0.0052311081 0.6542496 -1.2114806 0.54153766 -405.06203 0 407300 -405.06203 -405.06203 0.2311348 0.92192154 0.70012466 -0.92864181 -405.06203 0 407400 -405.06203 -405.06203 0.088601433 -0.34771388 0.0017245711 0.61179361 -405.06203 0 407481 -405.06203 -405.06203 -0.0213477 0.0055320267 -0.026493048 -0.043082079 -405.06203 0 Loop time of 13.1467 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 = -405.061618245 -405.062027172 -405.062027172 Force two-norm initial, final = 0.363401 4.48679e-05 Force max component initial, final = 0.278779 3.67729e-05 Final line search alpha, max atom move = 1 3.67729e-05 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.605 | 11.605 | 11.605 | 0.0 | 88.27 Neigh | 0.41504 | 0.41504 | 0.41504 | 0.0 | 3.16 Comm | 0.23036 | 0.23036 | 0.23036 | 0.0 | 1.75 Output | 0.00028157 | 0.00028157 | 0.00028157 | 0.0 | 0.00 Modify | 0.0014067 | 0.0014067 | 0.0014067 | 0.0 | 0.01 Other | | 0.8944 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43442 ave 43442 max 43442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43442 Ave neighs/atom = 374.5 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 : 407481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 407481 -404.98596 -404.98596 141.22553 -62.493306 -187.70844 673.87833 -404.98596 0 407500 -404.9872 -404.9872 -23.288323 -61.976026 -35.649525 27.760582 -404.9872 0 407600 -404.98742 -404.98742 5.1951183 5.6585016 4.7846279 5.1422255 -404.98742 0 407700 -404.98743 -404.98743 -1.8368754 -1.9603667 -2.1894941 -1.3607653 -404.98743 0 407800 -404.98743 -404.98743 0.92086516 0.62891768 1.1689021 0.96477567 -404.98743 0 407900 -404.98743 -404.98743 -0.20919879 -0.36843561 -0.59150513 0.33234439 -404.98743 0 408000 -404.98743 -404.98743 -0.2416151 -0.20137657 -0.20223781 -0.32123093 -404.98743 0 408100 -404.98743 -404.98743 0.050114539 0.098436552 0.02750341 0.024403655 -404.98743 0 408200 -404.98743 -404.98743 0.053652004 0.051665498 0.11388643 -0.0045959127 -404.98743 0 408300 -404.98743 -404.98743 0.0092294423 0.012235682 0.0095891351 0.0058635094 -404.98743 0 408400 -404.98743 -404.98743 0.010655109 0.0050356338 0.014276554 0.012653139 -404.98743 0 408500 -404.98743 -404.98743 0.0028511815 -0.00097000596 0.0020093544 0.0075141961 -404.98743 0 408552 -404.98743 -404.98743 0.00025546134 0.0012099173 -0.0017017425 0.0012582093 -404.98743 0 Loop time of 22.2736 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 = energy tolerance Energy initial, next-to-last, final = -404.985963657 -404.987431599 -404.987431599 Force two-norm initial, final = 0.630753 2.2062e-06 Force max component initial, final = 0.57526 1.45295e-06 Final line search alpha, max atom move = 1 1.45295e-06 Iterations, force evaluations = 1071 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.288 | 19.288 | 19.288 | 0.0 | 86.60 Neigh | 0.52129 | 0.52129 | 0.52129 | 0.0 | 2.34 Comm | 0.7015 | 0.7015 | 0.7015 | 0.0 | 3.15 Output | 0.00054288 | 0.00054288 | 0.00054288 | 0.0 | 0.00 Modify | 0.0024934 | 0.0024934 | 0.0024934 | 0.0 | 0.01 Other | | 1.759 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 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 : 408552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 408552 -404.87882 -404.87882 220.62046 -221.64488 -114.3717 997.87798 -404.87882 0 408600 -404.88166 -404.88166 10.064262 6.6816279 15.368405 8.1427533 -404.88166 0 408700 -404.88177 -404.88177 -1.2306895 3.5165877 -0.8851816 -6.3234748 -404.88177 0 408800 -404.88178 -404.88178 0.071107535 1.0216268 1.7134431 -2.5217473 -404.88178 0 408900 -404.88178 -404.88178 -1.1205 0.28895107 -0.44115382 -3.2092973 -404.88178 0 409000 -404.88178 -404.88178 0.21204499 0.38233253 0.28500985 -0.031207418 -404.88178 0 409049 -404.88178 -404.88178 -0.094675143 -0.053617947 -0.070404579 -0.1600029 -404.88178 0 Loop time of 11.0276 on 1 procs for 497 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.878824592 -404.881779901 -404.881779901 Force two-norm initial, final = 0.922027 0.000159347 Force max component initial, final = 0.851943 0.000136582 Final line search alpha, max atom move = 1 0.000136582 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1844 | 9.1844 | 9.1844 | 0.0 | 83.29 Neigh | 0.84856 | 0.84856 | 0.84856 | 0.0 | 7.69 Comm | 0.31203 | 0.31203 | 0.31203 | 0.0 | 2.83 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.00 Modify | 0.021556 | 0.021556 | 0.021556 | 0.0 | 0.20 Other | | 0.6609 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43446 ave 43446 max 43446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43446 Ave neighs/atom = 374.534 Neighbor list builds = 110 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 409049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409049 -404.74927 -404.74927 244.50632 -389.74603 -85.763469 1209.0284 -404.74927 0 409100 -404.75346 -404.75346 15.042524 29.838068 31.22676 -15.937256 -404.75346 0 409200 -404.75356 -404.75356 -0.27759814 -10.871149 1.6856199 8.3527348 -404.75356 0 409300 -404.75357 -404.75357 -0.66929095 -0.48642179 -0.52425621 -0.99719484 -404.75357 0 409400 -404.75357 -404.75357 0.81916742 0.94797935 0.31419903 1.1953239 -404.75357 0 409500 -404.75357 -404.75357 0.032984332 0.020386965 -0.021321972 0.099888001 -404.75357 0 409600 -404.75357 -404.75357 -0.0097273935 -0.079642747 -0.011492907 0.061953473 -404.75357 0 409700 -404.75357 -404.75357 -0.0030142504 -0.0054019817 -0.019356858 0.015716089 -404.75357 0 409800 -404.75357 -404.75357 0.00053619688 0.00077800014 0.00032337437 0.00050721613 -404.75357 0 409900 -404.75357 -404.75357 2.8568103e-08 -1.3243812e-06 4.7939981e-07 9.3068573e-07 -404.75357 0 409957 -404.75357 -404.75357 -1.2149367e-08 -1.6056472e-08 -2.1061122e-08 6.6949283e-10 -404.75357 0 Loop time of 19.2896 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 = -404.749266109 -404.753567176 -404.753567176 Force two-norm initial, final = 1.13993 4.26896e-11 Force max component initial, final = 1.0324 1.79872e-11 Final line search alpha, max atom move = 1 1.79872e-11 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.916 | 16.916 | 16.916 | 0.0 | 87.69 Neigh | 0.87849 | 0.87849 | 0.87849 | 0.0 | 4.55 Comm | 0.48001 | 0.48001 | 0.48001 | 0.0 | 2.49 Output | 0.00042486 | 0.00042486 | 0.00042486 | 0.0 | 0.00 Modify | 0.002111 | 0.002111 | 0.002111 | 0.0 | 0.01 Other | | 1.013 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43439 ave 43439 max 43439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43439 Ave neighs/atom = 374.474 Neighbor list builds = 106 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 : 409957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 409957 -404.6072 -404.6072 278.27927 -496.65255 -44.052882 1375.5432 -404.6072 0 410000 -404.61229 -404.61229 41.748928 160.3431 -12.35016 -22.746159 -404.61229 0 410100 -404.61248 -404.61248 9.5970824 -0.26361508 12.476661 16.578201 -404.61248 0 410200 -404.61249 -404.61249 0.055952124 4.5100292 -2.2102259 -2.1319469 -404.61249 0 410300 -404.61249 -404.61249 -3.0037398 -2.411808 -2.631474 -3.9679373 -404.61249 0 410400 -404.61249 -404.61249 0.67757113 -0.55926777 1.1303034 1.4616777 -404.61249 0 410500 -404.61249 -404.61249 -0.1225366 -1.9537918 -0.22522907 1.811411 -404.61249 0 410600 -404.61249 -404.61249 0.075744831 0.073271742 0.12439822 0.029564528 -404.61249 0 410700 -404.61249 -404.61249 -0.0026480148 0.0315506 -0.081917381 0.042422736 -404.61249 0 410800 -404.61249 -404.61249 0.00010832242 0.00017293503 0.00022788544 -7.5853217e-05 -404.61249 0 410900 -404.61249 -404.61249 -1.4691249e-05 -1.2668214e-07 -8.8115796e-06 -3.5135484e-05 -404.61249 0 410995 -404.61249 -404.61249 4.3724991e-08 8.0116759e-08 6.7011445e-09 4.435707e-08 -404.61249 0 Loop time of 21.7521 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 = -404.607201012 -404.612487236 -404.612487236 Force two-norm initial, final = 1.3064 8.60382e-11 Force max component initial, final = 1.17482 6.84597e-11 Final line search alpha, max atom move = 1 6.84597e-11 Iterations, force evaluations = 1038 2076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.04 | 19.04 | 19.04 | 0.0 | 87.53 Neigh | 0.78379 | 0.78379 | 0.78379 | 0.0 | 3.60 Comm | 0.51374 | 0.51374 | 0.51374 | 0.0 | 2.36 Output | 0.0005033 | 0.0005033 | 0.0005033 | 0.0 | 0.00 Modify | 0.0024076 | 0.0024076 | 0.0024076 | 0.0 | 0.01 Other | | 1.412 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43411 ave 43411 max 43411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43411 Ave neighs/atom = 374.233 Neighbor list builds = 92 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 410995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 410995 -404.46224 -404.46224 275.4371 -556.24723 -19.800902 1402.3594 -404.46224 0 411000 -404.46599 -404.46599 21.006545 90.18209 45.293452 -72.455907 -404.46599 0 411100 -404.46772 -404.46772 10.550773 -16.44931 1.0840701 47.017558 -404.46772 0 411200 -404.46777 -404.46777 -7.8403905 -5.3023522 -9.4923684 -8.7264509 -404.46777 0 411300 -404.46777 -404.46777 0.80210571 -0.34506272 1.366669 1.3847108 -404.46777 0 411400 -404.46777 -404.46777 -1.3878371 -2.6197172 -2.9350678 1.3912739 -404.46777 0 411500 -404.46777 -404.46777 -0.035113713 0.50725372 0.47559791 -1.0881928 -404.46777 0 411600 -404.46777 -404.46777 0.30066566 0.44720579 0.45977982 -0.0049886163 -404.46777 0 411700 -404.46777 -404.46777 -0.34445944 0.076738046 -0.24883532 -0.86128105 -404.46777 0 411800 -404.46777 -404.46777 -0.028982083 -0.016396258 -0.0146213 -0.05592869 -404.46777 0 411835 -404.46777 -404.46777 0.028756167 0.012851619 0.047260013 0.026156868 -404.46777 0 Loop time of 17.9635 on 1 procs for 840 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.462240677 -404.467774095 -404.467774095 Force two-norm initial, final = 1.34727 4.77641e-05 Force max component initial, final = 1.198 4.03801e-05 Final line search alpha, max atom move = 1 4.03801e-05 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.534 | 15.534 | 15.534 | 0.0 | 86.48 Neigh | 0.97842 | 0.97842 | 0.97842 | 0.0 | 5.45 Comm | 0.33752 | 0.33752 | 0.33752 | 0.0 | 1.88 Output | 0.0004499 | 0.0004499 | 0.0004499 | 0.0 | 0.00 Modify | 0.022362 | 0.022362 | 0.022362 | 0.0 | 0.12 Other | | 1.091 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43346 ave 43346 max 43346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43346 Ave neighs/atom = 373.672 Neighbor list builds = 122 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 411835 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 411835 -404.32253 -404.32253 271.14102 -576.66513 12.01866 1378.0695 -404.32253 0 411900 -404.32759 -404.32759 -30.651211 12.633418 76.970335 -181.55739 -404.32759 0 412000 -404.32769 -404.32769 1.4737327 1.8395882 6.336846 -3.7552362 -404.32769 0 412100 -404.32769 -404.32769 1.2813608 1.1686186 2.0084407 0.66702324 -404.32769 0 412200 -404.32769 -404.32769 -0.3369461 -0.48612067 0.27221206 -0.79692968 -404.32769 0 412300 -404.32769 -404.32769 0.32436967 1.9022813 0.57665686 -1.5058292 -404.32769 0 412400 -404.32769 -404.32769 0.078529791 0.45544375 -0.40674246 0.18688809 -404.32769 0 412500 -404.32769 -404.32769 -0.10254446 -0.093489155 0.23707351 -0.45121774 -404.32769 0 412600 -404.32769 -404.32769 0.024441421 -0.0062783596 -0.027537554 0.10714018 -404.32769 0 412700 -404.32769 -404.32769 0.039281504 -0.027936466 -0.031685815 0.17746679 -404.32769 0 412800 -404.32769 -404.32769 0.031958865 0.041065542 0.058009421 -0.003198369 -404.32769 0 412900 -404.32769 -404.32769 -0.00070062241 -0.011774783 -0.012354315 0.022027231 -404.32769 0 413000 -404.32769 -404.32769 0.0013922713 -0.0007427103 -0.00082707295 0.005746597 -404.32769 0 413100 -404.32769 -404.32769 -0.0017574167 -0.0010667641 0.0018049095 -0.0060103953 -404.32769 0 413200 -404.32769 -404.32769 -3.7077874e-07 -9.5231336e-06 1.3921622e-05 -5.5108251e-06 -404.32769 0 413300 -404.32769 -404.32769 6.8357367e-09 6.8958237e-09 1.1229717e-08 2.3816689e-09 -404.32769 0 413386 -404.32769 -404.32769 8.3685038e-10 -5.0527678e-09 2.5437415e-09 5.0195774e-09 -404.32769 0 Loop time of 32.0234 on 1 procs for 1551 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.322527282 -404.327689034 -404.327689034 Force two-norm initial, final = 1.3323 7.80773e-12 Force max component initial, final = 1.17755 4.31976e-12 Final line search alpha, max atom move = 1 4.31976e-12 Iterations, force evaluations = 1551 3102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.257 | 28.257 | 28.257 | 0.0 | 88.24 Neigh | 0.86168 | 0.86168 | 0.86168 | 0.0 | 2.69 Comm | 0.91835 | 0.91835 | 0.91835 | 0.0 | 2.87 Output | 0.00073719 | 0.00073719 | 0.00073719 | 0.0 | 0.00 Modify | 0.023973 | 0.023973 | 0.023973 | 0.0 | 0.07 Other | | 1.962 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 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 : 413386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 413386 -404.19418 -404.19418 260.3988 -544.12676 28.340143 1296.983 -404.19418 0 413400 -404.19788 -404.19788 133.58917 403.18151 -344.96391 342.54991 -404.19788 0 413500 -404.19859 -404.19859 -8.2397985 -11.54546 -12.815904 -0.35803152 -404.19859 0 413600 -404.1986 -404.1986 -1.3732782 6.1008779 -13.640367 3.4196541 -404.1986 0 413700 -404.19861 -404.19861 -0.089012181 0.2965407 1.0566498 -1.6202271 -404.19861 0 413800 -404.19861 -404.19861 -0.44453912 -0.90684055 0.43997052 -0.86674733 -404.19861 0 413900 -404.19861 -404.19861 -0.23877881 0.13488664 0.087416931 -0.93863999 -404.19861 0 414000 -404.19861 -404.19861 -0.20530772 0.045061513 0.08499879 -0.74598346 -404.19861 0 414100 -404.19861 -404.19861 -0.031438736 0.0064937413 0.038448245 -0.13925819 -404.19861 0 414200 -404.19861 -404.19861 -0.010209566 0.14071234 0.04610099 -0.21744203 -404.19861 0 414300 -404.19861 -404.19861 -0.014695138 -0.070097054 -0.071350025 0.097361665 -404.19861 0 414400 -404.19861 -404.19861 0.008628827 0.02081191 0.12282606 -0.11775149 -404.19861 0 414431 -404.19861 -404.19861 -0.023858428 0.004031516 -0.0041695875 -0.071437213 -404.19861 0 Loop time of 21.9964 on 1 procs for 1045 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.19417689 -404.19860657 -404.19860657 Force two-norm initial, final = 1.25295 6.29123e-05 Force max component initial, final = 1.10854 6.10488e-05 Final line search alpha, max atom move = 1 6.10488e-05 Iterations, force evaluations = 1045 2090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.249 | 19.249 | 19.249 | 0.0 | 87.51 Neigh | 0.94306 | 0.94306 | 0.94306 | 0.0 | 4.29 Comm | 0.59413 | 0.59413 | 0.59413 | 0.0 | 2.70 Output | 0.00052285 | 0.00052285 | 0.00052285 | 0.0 | 0.00 Modify | 0.002373 | 0.002373 | 0.002373 | 0.0 | 0.01 Other | | 1.207 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 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 : 414431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 414431 -404.08225 -404.08225 226.38039 -489.67962 26.849834 1141.971 -404.08225 0 414500 -404.08551 -404.08551 7.3732848 -0.64399394 31.471976 -8.7081272 -404.08551 0 414600 -404.08563 -404.08563 13.051583 11.928497 20.148665 7.0775868 -404.08563 0 414700 -404.08563 -404.08563 1.5882724 7.0259801 -0.82439772 -1.4367651 -404.08563 0 414800 -404.08564 -404.08564 -0.67395161 0.41315339 -0.77998032 -1.6550279 -404.08564 0 414900 -404.08564 -404.08564 1.3977328 0.48506795 1.2765895 2.4315409 -404.08564 0 415000 -404.08564 -404.08564 -0.12571937 -0.13133461 -0.053418517 -0.19240497 -404.08564 0 415100 -404.08564 -404.08564 0.059407075 0.067698927 0.074629035 0.035893262 -404.08564 0 415200 -404.08564 -404.08564 0.017952739 0.044499626 0.0020265208 0.0073320718 -404.08564 0 415300 -404.08564 -404.08564 7.8676319e-07 -1.4352358e-05 4.7769461e-07 1.6234953e-05 -404.08564 0 415349 -404.08564 -404.08564 -5.3810477e-06 -2.5518554e-06 -5.2723707e-06 -8.3189171e-06 -404.08564 0 Loop time of 19.5119 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 = -404.082246928 -404.085637327 -404.085637327 Force two-norm initial, final = 1.10623 8.99159e-09 Force max component initial, final = 0.976301 7.11122e-09 Final line search alpha, max atom move = 1 7.11122e-09 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.709 | 16.709 | 16.709 | 0.0 | 85.63 Neigh | 1.1245 | 1.1245 | 1.1245 | 0.0 | 5.76 Comm | 0.5725 | 0.5725 | 0.5725 | 0.0 | 2.93 Output | 0.00042272 | 0.00042272 | 0.00042272 | 0.0 | 0.00 Modify | 0.0021043 | 0.0021043 | 0.0021043 | 0.0 | 0.01 Other | | 1.104 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 128 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 : 415349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 415349 -403.99034 -403.99034 189.97137 -408.11326 29.405083 948.62229 -403.99034 0 415400 -403.99255 -403.99255 -43.217712 -6.9025187 -48.945641 -73.804978 -403.99255 0 415500 -403.99263 -403.99263 22.105352 19.35458 6.9668906 39.994584 -403.99263 0 415600 -403.99263 -403.99263 -0.83448926 -3.2149399 -2.1342934 2.8457655 -403.99263 0 415700 -403.99263 -403.99263 0.086662865 0.14813087 0.012617882 0.099239848 -403.99263 0 415800 -403.99263 -403.99263 -0.28970266 0.012820227 0.1148524 -0.9967806 -403.99263 0 415900 -403.99263 -403.99263 -0.21769298 -0.27062902 -0.13965784 -0.24279206 -403.99263 0 416000 -403.99263 -403.99263 -0.061965318 -0.06198459 -0.12849622 0.0045848551 -403.99263 0 416100 -403.99263 -403.99263 0.0083903769 0.00964756 0.0080194773 0.0075040934 -403.99263 0 416200 -403.99263 -403.99263 0.0010212425 0.0015710688 0.0015878485 -9.5189807e-05 -403.99263 0 416252 -403.99263 -403.99263 4.6356598e-06 8.762562e-05 -7.5075964e-05 1.3573234e-06 -403.99263 0 Loop time of 19.0808 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 = -403.99034059 -403.992632392 -403.992632392 Force two-norm initial, final = 0.918994 1.01649e-07 Force max component initial, final = 0.811186 7.49563e-08 Final line search alpha, max atom move = 1 7.49563e-08 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.475 | 16.475 | 16.475 | 0.0 | 86.34 Neigh | 0.85745 | 0.85745 | 0.85745 | 0.0 | 4.49 Comm | 0.619 | 0.619 | 0.619 | 0.0 | 3.24 Output | 0.00043988 | 0.00043988 | 0.00043988 | 0.0 | 0.00 Modify | 0.018401 | 0.018401 | 0.018401 | 0.0 | 0.10 Other | | 1.11 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 Neighbor list builds = 112 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 416252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416252 -403.92098 -403.92098 144.48509 -311.72124 24.716106 720.4604 -403.92098 0 416300 -403.92224 -403.92224 -23.226745 -69.824627 3.840078 -3.6956849 -403.92224 0 416400 -403.9223 -403.9223 -0.046578431 -2.7448413 -2.2418908 4.8469969 -403.9223 0 416500 -403.9223 -403.9223 -0.32081436 0.2053986 -0.70690561 -0.46093607 -403.9223 0 416600 -403.9223 -403.9223 0.24738401 -0.096587191 0.042049856 0.79668936 -403.9223 0 416700 -403.9223 -403.9223 -0.034757723 -0.034263785 -0.051587167 -0.018422218 -403.9223 0 416800 -403.9223 -403.9223 -0.084350403 -0.045649072 -0.072704064 -0.13469807 -403.9223 0 Loop time of 11.9557 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 = -403.920983303 -403.922302757 -403.922302757 Force two-norm initial, final = 0.698445 0.000137119 Force max component initial, final = 0.616195 0.000115197 Final line search alpha, max atom move = 1 0.000115197 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8265 | 9.8265 | 9.8265 | 0.0 | 82.19 Neigh | 1.047 | 1.047 | 1.047 | 0.0 | 8.76 Comm | 0.2764 | 0.2764 | 0.2764 | 0.0 | 2.31 Output | 0.00026965 | 0.00026965 | 0.00026965 | 0.0 | 0.00 Modify | 0.017643 | 0.017643 | 0.017643 | 0.0 | 0.15 Other | | 0.7879 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 110 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 416800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 416800 -403.87573 -403.87573 98.666052 -202.68222 19.982176 478.6982 -403.87573 0 416900 -403.8763 -403.8763 3.0596018 7.6103534 -9.0520509 10.620503 -403.8763 0 417000 -403.8763 -403.8763 0.24871508 0.88626493 -0.15322039 0.013100705 -403.8763 0 417100 -403.8763 -403.8763 0.43841403 0.6001416 -0.27155208 0.98665256 -403.8763 0 417200 -403.8763 -403.8763 -0.008197219 0.10552549 -0.035742464 -0.09437468 -403.8763 0 417300 -403.8763 -403.8763 0.032615286 0.066693065 0.021996582 0.00915621 -403.8763 0 417400 -403.8763 -403.8763 0.011246474 0.0018560216 0.023361181 0.0085222179 -403.8763 0 417500 -403.8763 -403.8763 0.00075846597 0.0012864803 -0.0030286944 0.004017612 -403.8763 0 417600 -403.8763 -403.8763 1.2850194e-07 -2.5756982e-06 2.6960717e-06 2.6513229e-07 -403.8763 0 417696 -403.8763 -403.8763 1.0791732e-09 1.4361752e-09 -8.2466216e-10 2.6260066e-09 -403.8763 0 Loop time of 18.2152 on 1 procs for 896 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.875730284 -403.876303197 -403.876303197 Force two-norm initial, final = 0.462371 4.65898e-12 Force max component initial, final = 0.409478 2.2462e-12 Final line search alpha, max atom move = 1 2.2462e-12 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.505 | 16.505 | 16.505 | 0.0 | 90.61 Neigh | 0.3509 | 0.3509 | 0.3509 | 0.0 | 1.93 Comm | 0.38944 | 0.38944 | 0.38944 | 0.0 | 2.14 Output | 0.00037718 | 0.00037718 | 0.00037718 | 0.0 | 0.00 Modify | 0.04277 | 0.04277 | 0.04277 | 0.0 | 0.23 Other | | 0.9265 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 Neighbor list builds = 32 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 417696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 417696 -403.85556 -403.85556 60.128028 -76.471637 15.649775 241.20595 -403.85556 0 417700 -403.85564 -403.85564 -80.09907 -26.889626 -112.88584 -100.52174 -403.85564 0 417800 -403.8557 -403.8557 11.247805 12.495956 13.120825 8.1266348 -403.8557 0 417900 -403.8557 -403.8557 -1.4437935 -0.77836118 -1.6696311 -1.8833883 -403.8557 0 418000 -403.8557 -403.8557 0.17609282 0.10299572 -0.14246127 0.56774402 -403.8557 0 418100 -403.8557 -403.8557 0.010846635 0.10794704 -0.018083706 -0.057323427 -403.8557 0 418133 -403.8557 -403.8557 0.0440901 0.038736215 0.036740556 0.056793529 -403.8557 0 Loop time of 9.17324 on 1 procs for 437 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.855560502 -403.855697709 -403.855697709 Force two-norm initial, final = 0.224821 7.64129e-05 Force max component initial, final = 0.206347 4.85852e-05 Final line search alpha, max atom move = 1 4.85852e-05 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9549 | 7.9549 | 7.9549 | 0.0 | 86.72 Neigh | 0.38715 | 0.38715 | 0.38715 | 0.0 | 4.22 Comm | 0.2519 | 0.2519 | 0.2519 | 0.0 | 2.75 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.00 Modify | 0.00098944 | 0.00098944 | 0.00098944 | 0.0 | 0.01 Other | | 0.5781 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 418133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418133 -403.86081 -403.86081 -0.20643772 37.527486 -1.6042644 -36.542534 -403.86081 0 418200 -403.86083 -403.86083 -3.5765936 -6.2303185 -2.0024549 -2.4970073 -403.86083 0 418300 -403.86084 -403.86084 -0.90126834 -0.0551501 -3.4831576 0.83450265 -403.86084 0 418400 -403.86084 -403.86084 0.30642192 0.18075911 0.47114022 0.26736641 -403.86084 0 418500 -403.86084 -403.86084 -0.020104566 -0.11297998 -0.002727019 0.0553933 -403.86084 0 418600 -403.86084 -403.86084 0.003153777 -0.052458797 -0.035912177 0.097832305 -403.86084 0 418700 -403.86084 -403.86084 -1.5594918e-05 7.3394963e-05 -0.00010999737 -1.0182344e-05 -403.86084 0 418783 -403.86084 -403.86084 1.3712595e-07 7.8578074e-07 -1.0424247e-06 6.6802185e-07 -403.86084 0 Loop time of 13.0969 on 1 procs for 650 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.86081374 -403.860835996 -403.860835996 Force two-norm initial, final = 0.0509614 1.33682e-09 Force max component initial, final = 0.0321058 8.91826e-10 Final line search alpha, max atom move = 1 8.91826e-10 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.78 | 11.78 | 11.78 | 0.0 | 89.95 Neigh | 0.16227 | 0.16227 | 0.16227 | 0.0 | 1.24 Comm | 0.32323 | 0.32323 | 0.32323 | 0.0 | 2.47 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.00 Modify | 0.0015259 | 0.0015259 | 0.0015259 | 0.0 | 0.01 Other | | 0.8291 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43300 ave 43300 max 43300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43300 Ave neighs/atom = 373.276 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 : 418783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 418783 -403.89147 -403.89147 -57.258217 138.55278 -11.050373 -299.27706 -403.89147 0 418800 -403.89168 -403.89168 -31.540902 -56.081061 -22.12189 -16.419755 -403.89168 0 418900 -403.89172 -403.89172 6.6819848 -2.611845 6.7692959 15.888503 -403.89172 0 419000 -403.89173 -403.89173 -3.6525846 -0.84256939 -3.8504489 -6.2647354 -403.89173 0 419100 -403.89173 -403.89173 -0.40324689 0.27687028 -0.50984306 -0.97676788 -403.89173 0 419200 -403.89173 -403.89173 -1.5928061 -0.38503428 -2.3997587 -1.9936253 -403.89173 0 419300 -403.89173 -403.89173 0.31589115 0.14055464 0.016060318 0.7910585 -403.89173 0 419400 -403.89173 -403.89173 -0.08886547 -0.12655054 -0.095480789 -0.044565082 -403.89173 0 419500 -403.89173 -403.89173 -0.029073788 -0.02993112 -0.028425709 -0.028864536 -403.89173 0 419576 -403.89173 -403.89173 -0.00083158691 0.001618201 -0.0099484276 0.0058354659 -403.89173 0 Loop time of 16.9817 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 = -403.891474578 -403.89173004 -403.89173004 Force two-norm initial, final = 0.294565 1.11827e-05 Force max component initial, final = 0.256039 8.51084e-06 Final line search alpha, max atom move = 1 8.51084e-06 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.265 | 14.265 | 14.265 | 0.0 | 84.00 Neigh | 1.095 | 1.095 | 1.095 | 0.0 | 6.45 Comm | 0.59588 | 0.59588 | 0.59588 | 0.0 | 3.51 Output | 0.00038481 | 0.00038481 | 0.00038481 | 0.0 | 0.00 Modify | 0.0018318 | 0.0018318 | 0.0018318 | 0.0 | 0.01 Other | | 1.024 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43308 ave 43308 max 43308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43308 Ave neighs/atom = 373.345 Neighbor list builds = 134 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 : 419576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 419576 -403.94687 -403.94687 -115.09126 234.37295 -18.432491 -561.21423 -403.94687 0 419600 -403.94761 -403.94761 -32.607064 -52.463399 -35.533523 -9.8242711 -403.94761 0 419700 -403.94769 -403.94769 2.3468316 2.476415 7.2606186 -2.6965388 -403.94769 0 419800 -403.9477 -403.9477 7.9734735 11.362077 8.6766357 3.8817079 -403.9477 0 419900 -403.9477 -403.9477 -1.0936971 -2.2293321 0.49136325 -1.5431226 -403.9477 0 420000 -403.9477 -403.9477 0.20004128 0.50244269 0.12198173 -0.024300588 -403.9477 0 420100 -403.9477 -403.9477 0.055384861 0.090020736 0.062037186 0.014096663 -403.9477 0 420200 -403.9477 -403.9477 -0.002189381 0.014393209 -0.0083827316 -0.01257862 -403.9477 0 420210 -403.9477 -403.9477 -0.0043830539 0.0063744894 -0.0038364733 -0.015687178 -403.9477 0 Loop time of 13.641 on 1 procs for 634 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.946869089 -403.947696228 -403.947696228 Force two-norm initial, final = 0.541328 1.49558e-05 Force max component initial, final = 0.480105 1.34206e-05 Final line search alpha, max atom move = 1 1.34206e-05 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.297 | 11.297 | 11.297 | 0.0 | 82.82 Neigh | 1.0707 | 1.0707 | 1.0707 | 0.0 | 7.85 Comm | 0.39295 | 0.39295 | 0.39295 | 0.0 | 2.88 Output | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.00 Modify | 0.00144 | 0.00144 | 0.00144 | 0.0 | 0.01 Other | | 0.8786 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43328 ave 43328 max 43328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43328 Ave neighs/atom = 373.517 Neighbor list builds = 112 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 420210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 420210 -404.02583 -404.02583 -148.14436 363.5826 -25.963976 -782.05171 -404.02583 0 420300 -404.02745 -404.02745 -7.0443428 -11.068939 -3.2261949 -6.8378945 -404.02745 0 420400 -404.02747 -404.02747 -5.7613687 -9.9947312 -1.4286871 -5.8606878 -404.02747 0 420500 -404.02747 -404.02747 -1.2555676 -0.033921055 -1.0417435 -2.6910383 -404.02747 0 420600 -404.02747 -404.02747 0.07417132 0.18591 0.027996547 0.0086074158 -404.02747 0 420700 -404.02747 -404.02747 -1.6859989 -1.2212319 -1.5901528 -2.2466121 -404.02747 0 420800 -404.02747 -404.02747 0.23211457 0.33503199 0.30565301 0.055658708 -404.02747 0 420900 -404.02747 -404.02747 -0.085671383 0.022201004 -0.158862 -0.12035315 -404.02747 0 421000 -404.02747 -404.02747 -0.0014089776 -0.0054521809 -0.0038085454 0.0050337936 -404.02747 0 421100 -404.02747 -404.02747 -0.001206301 -0.0014614779 -0.0052097053 0.00305228 -404.02747 0 421200 -404.02747 -404.02747 -0.00077909628 -0.00092118665 -0.0050452428 0.0036291406 -404.02747 0 421300 -404.02747 -404.02747 -2.7137297e-06 -1.3990422e-05 9.5237533e-06 -3.6745203e-06 -404.02747 0 421400 -404.02747 -404.02747 2.6501121e-07 1.1372436e-07 4.1184408e-07 2.694652e-07 -404.02747 0 421454 -404.02747 -404.02747 -1.1921982e-09 -4.7470056e-08 7.0825851e-08 -2.6932389e-08 -404.02747 0 Loop time of 25.5497 on 1 procs for 1244 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.025829219 -404.027472563 -404.027472563 Force two-norm initial, final = 0.766875 8.35358e-11 Force max component initial, final = 0.668951 6.0578e-11 Final line search alpha, max atom move = 1 6.0578e-11 Iterations, force evaluations = 1244 2488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.468 | 22.468 | 22.468 | 0.0 | 87.94 Neigh | 0.72289 | 0.72289 | 0.72289 | 0.0 | 2.83 Comm | 0.68839 | 0.68839 | 0.68839 | 0.0 | 2.69 Output | 0.021051 | 0.021051 | 0.021051 | 0.0 | 0.08 Modify | 0.002831 | 0.002831 | 0.002831 | 0.0 | 0.01 Other | | 1.646 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43336 ave 43336 max 43336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43336 Ave neighs/atom = 373.586 Neighbor list builds = 80 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 421454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 421454 -404.12639 -404.12639 -216.34661 399.08668 -32.01738 -1016.1091 -404.12639 0 421500 -404.12899 -404.12899 12.263057 36.625244 -3.3363658 3.5002932 -404.12899 0 421600 -404.1291 -404.1291 -1.8938534 -1.6388629 10.182862 -14.225559 -404.1291 0 421700 -404.1291 -404.1291 0.44042583 -0.13306306 2.3968508 -0.94251022 -404.1291 0 421800 -404.1291 -404.1291 0.71017753 0.53382146 1.7187713 -0.12206021 -404.1291 0 421900 -404.1291 -404.1291 3.005635 -4.9556786 -3.1227331 17.095317 -404.1291 0 422000 -404.1291 -404.1291 -0.60920815 -1.9426614 -2.1491072 2.2641442 -404.1291 0 422100 -404.1291 -404.1291 0.61724476 0.88287707 0.8011114 0.16774582 -404.1291 0 422200 -404.1291 -404.1291 -0.10252981 -0.22480772 -0.015401152 -0.067380576 -404.1291 0 422300 -404.1291 -404.1291 0.10856151 0.063113829 0.30026331 -0.03769261 -404.1291 0 422400 -404.1291 -404.1291 -7.7020834e-06 -9.9748329e-05 6.6362069e-05 1.0280009e-05 -404.1291 0 422500 -404.1291 -404.1291 -8.5891456e-07 -4.7930105e-07 -1.3899033e-06 -7.0753933e-07 -404.1291 0 422545 -404.1291 -404.1291 -1.7573886e-08 -4.4978911e-08 -8.3659391e-09 6.2319221e-10 -404.1291 0 Loop time of 22.7243 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 = -404.12639477 -404.129103584 -404.129103584 Force two-norm initial, final = 0.970645 1.19649e-10 Force max component initial, final = 0.869023 3.84536e-11 Final line search alpha, max atom move = 1 3.84536e-11 Iterations, force evaluations = 1091 2182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.819 | 19.819 | 19.819 | 0.0 | 87.22 Neigh | 0.80415 | 0.80415 | 0.80415 | 0.0 | 3.54 Comm | 0.60035 | 0.60035 | 0.60035 | 0.0 | 2.64 Output | 0.00051093 | 0.00051093 | 0.00051093 | 0.0 | 0.00 Modify | 0.0024679 | 0.0024679 | 0.0024679 | 0.0 | 0.01 Other | | 1.497 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43328 ave 43328 max 43328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43328 Ave neighs/atom = 373.517 Neighbor list builds = 107 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 : 422545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 422545 -404.24577 -404.24577 -228.68809 480.33456 -16.275241 -1150.1236 -404.24577 0 422600 -404.24933 -404.24933 -18.982421 -2.6771752 -100.43229 46.1622 -404.24933 0 422700 -404.24944 -404.24944 -4.9693169 5.8048323 -5.5253828 -15.1874 -404.24944 0 422800 -404.24945 -404.24945 0.62485462 0.28810549 2.1533926 -0.56693423 -404.24945 0 422900 -404.24945 -404.24945 -0.13202107 -0.039046001 -0.17594326 -0.18107395 -404.24945 0 423000 -404.24945 -404.24945 0.21304462 0.24875854 0.26895716 0.12141816 -404.24945 0 423100 -404.24945 -404.24945 -0.013219872 -0.33163074 -0.093703972 0.38567509 -404.24945 0 423200 -404.24945 -404.24945 0.032123879 0.12395391 -0.19646547 0.1688832 -404.24945 0 423300 -404.24945 -404.24945 0.04472925 0.07448741 0.075571576 -0.015871236 -404.24945 0 423400 -404.24945 -404.24945 0.0068969774 0.0058103515 -0.0024542873 0.017334868 -404.24945 0 423492 -404.24945 -404.24945 -3.9894234e-07 -0.0043415196 0.0060006017 -0.0016602789 -404.24945 0 Loop time of 20.0105 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 = -404.245768689 -404.249447638 -404.249447638 Force two-norm initial, final = 1.10954 6.68207e-06 Force max component initial, final = 0.983432 5.13e-06 Final line search alpha, max atom move = 1 5.13e-06 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.206 | 17.206 | 17.206 | 0.0 | 85.98 Neigh | 0.99742 | 0.99742 | 0.99742 | 0.0 | 4.98 Comm | 0.57086 | 0.57086 | 0.57086 | 0.0 | 2.85 Output | 0.00043774 | 0.00043774 | 0.00043774 | 0.0 | 0.00 Modify | 0.0021703 | 0.0021703 | 0.0021703 | 0.0 | 0.01 Other | | 1.234 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43344 ave 43344 max 43344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43344 Ave neighs/atom = 373.655 Neighbor list builds = 122 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 423492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 423492 -404.37967 -404.37967 -253.77971 525.94533 -21.105552 -1266.1789 -404.37967 0 423500 -404.38275 -404.38275 0.13586604 -31.115451 129.92358 -98.400535 -404.38275 0 423600 -404.38419 -404.38419 17.632212 48.119882 64.217792 -59.441038 -404.38419 0 423700 -404.38422 -404.38422 4.789475 -0.88809141 -5.5638533 20.82037 -404.38422 0 423800 -404.38423 -404.38423 0.85627748 2.5513402 0.57672962 -0.55923738 -404.38423 0 423900 -404.38423 -404.38423 -0.20761856 0.22540725 -0.3634269 -0.48483604 -404.38423 0 424000 -404.38423 -404.38423 -0.67628709 -1.7639018 0.31619388 -0.58115333 -404.38423 0 424100 -404.38423 -404.38423 -0.15652553 0.089825945 0.092415949 -0.65181847 -404.38423 0 424200 -404.38423 -404.38423 -0.33519269 -0.40674036 -0.41150291 -0.18733478 -404.38423 0 424300 -404.38423 -404.38423 -0.25538463 -0.2888529 -0.29060226 -0.18669873 -404.38423 0 424400 -404.38423 -404.38423 -0.55968784 -0.56321252 -0.56342435 -0.55242665 -404.38423 0 424500 -404.38423 -404.38423 0.028031904 0.0098674449 0.05086189 0.023366376 -404.38423 0 424600 -404.38423 -404.38423 0.004302807 0.0059744976 0.0020639219 0.0048700014 -404.38423 0 424700 -404.38423 -404.38423 0.0016826753 -0.00093023964 0.0055239568 0.00045430875 -404.38423 0 424800 -404.38423 -404.38423 0.00024141615 -0.0004381597 -0.0017484916 0.0029108998 -404.38423 0 424900 -404.38423 -404.38423 3.8079271e-06 -4.8210537e-05 -2.2020002e-05 8.1654321e-05 -404.38423 0 425000 -404.38423 -404.38423 -1.5890458e-07 -1.4550473e-06 5.7126733e-07 4.0706622e-07 -404.38423 0 Loop time of 31.8734 on 1 procs for 1508 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.379670658 -404.384231299 -404.384231299 Force two-norm initial, final = 1.22122 1.42896e-09 Force max component initial, final = 1.0824 1.24322e-09 Final line search alpha, max atom move = 1 1.24322e-09 Iterations, force evaluations = 1508 3016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.536 | 27.536 | 27.536 | 0.0 | 86.39 Neigh | 1.6394 | 1.6394 | 1.6394 | 0.0 | 5.14 Comm | 0.95383 | 0.95383 | 0.95383 | 0.0 | 2.99 Output | 0.00076127 | 0.00076127 | 0.00076127 | 0.0 | 0.00 Modify | 0.0034277 | 0.0034277 | 0.0034277 | 0.0 | 0.01 Other | | 1.74 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43356 ave 43356 max 43356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43356 Ave neighs/atom = 373.759 Neighbor list builds = 200 Dangerous builds = 121 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 425000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425000 -404.52234 -404.52234 -263.8586 534.81864 0.013011368 -1326.4074 -404.52234 0 425100 -404.52743 -404.52743 -9.6510751 9.5076157 -41.475238 3.0143967 -404.52743 0 425200 -404.52753 -404.52753 0.96902485 4.2414663 3.0941268 -4.4285185 -404.52753 0 425300 -404.52753 -404.52753 2.8857757 1.8861581 2.3227919 4.4483771 -404.52753 0 425400 -404.52753 -404.52753 -0.10956462 -0.093480131 0.53922946 -0.77444319 -404.52753 0 425500 -404.52753 -404.52753 -0.042097887 -0.17319413 -1.6442058 1.6911063 -404.52753 0 425600 -404.52753 -404.52753 0.091230257 0.13400997 0.063829597 0.075851202 -404.52753 0 425700 -404.52753 -404.52753 0.00056936625 0.00045754877 0.00085870138 0.0003918486 -404.52753 0 425705 -404.52753 -404.52753 2.0926917e-05 0.0013022622 0.00052094205 -0.0017604235 -404.52753 0 Loop time of 14.9272 on 1 procs for 705 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -404.522339351 -404.527527415 -404.527527415 Force two-norm initial, final = 1.27468 2.24391e-06 Force max component initial, final = 1.13359 1.50478e-06 Final line search alpha, max atom move = 0.5 7.52391e-07 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.849 | 12.849 | 12.849 | 0.0 | 86.08 Neigh | 0.75923 | 0.75923 | 0.75923 | 0.0 | 5.09 Comm | 0.36881 | 0.36881 | 0.36881 | 0.0 | 2.47 Output | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.00 Modify | 0.0015855 | 0.0015855 | 0.0015855 | 0.0 | 0.01 Other | | 0.9478 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43408 ave 43408 max 43408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43408 Ave neighs/atom = 374.207 Neighbor list builds = 94 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 425705 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 425705 -404.6671 -404.6671 -265.11876 503.2034 23.130438 -1321.6901 -404.6671 0 425800 -404.6723 -404.6723 -17.646799 -30.865406 -23.785377 1.7103868 -404.6723 0 425900 -404.67234 -404.67234 -1.4321385 -5.514526 -1.1188127 2.3369232 -404.67234 0 426000 -404.67234 -404.67234 -0.86074887 -2.7162647 -1.1804904 1.3145084 -404.67234 0 426100 -404.67234 -404.67234 -0.46765174 1.4076898 -0.11378349 -2.6968616 -404.67234 0 426200 -404.67234 -404.67234 0.0074184587 -0.0041089039 -0.0050039392 0.031368219 -404.67234 0 426300 -404.67234 -404.67234 0.040527469 0.06570458 0.0049434447 0.050934381 -404.67234 0 426400 -404.67234 -404.67234 0.0026074435 0.019423091 0.04903721 -0.060637971 -404.67234 0 426500 -404.67234 -404.67234 2.5093099e-06 4.9338881e-06 8.2868307e-05 -8.0274266e-05 -404.67234 0 426600 -404.67234 -404.67234 -3.0233712e-08 -3.2638144e-08 -3.8134662e-08 -1.992833e-08 -404.67234 0 426654 -404.67234 -404.67234 5.2295541e-09 5.430687e-08 3.7186921e-08 -7.5805128e-08 -404.67234 0 Loop time of 19.5943 on 1 procs for 949 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.667102322 -404.672340466 -404.672340466 Force two-norm initial, final = 1.26194 8.66071e-11 Force max component initial, final = 1.12926 6.47808e-11 Final line search alpha, max atom move = 1 6.47808e-11 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.224 | 17.224 | 17.224 | 0.0 | 87.91 Neigh | 0.53992 | 0.53992 | 0.53992 | 0.0 | 2.76 Comm | 0.45503 | 0.45503 | 0.45503 | 0.0 | 2.32 Output | 0.00045466 | 0.00045466 | 0.00045466 | 0.0 | 0.00 Modify | 0.0021741 | 0.0021741 | 0.0021741 | 0.0 | 0.01 Other | | 1.372 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7236 ave 7236 max 7236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43400 ave 43400 max 43400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43400 Ave neighs/atom = 374.138 Neighbor list builds = 72 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 426654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 426654 -404.80523 -404.80523 -257.06244 439.91415 47.087358 -1258.1888 -404.80523 0 426700 -404.80954 -404.80954 -2.8677269 29.658362 55.221075 -93.482618 -404.80954 0 426800 -404.80999 -404.80999 -1.9806306 -0.40008918 7.4627965 -13.004599 -404.80999 0 426900 -404.81 -404.81 -2.0838298 -0.70851786 -1.4172065 -4.1257652 -404.81 0 427000 -404.81 -404.81 -0.34629278 -2.5775589 -0.76004211 2.2987227 -404.81 0 427100 -404.81 -404.81 -0.73331388 0.17129965 -0.77692498 -1.5943163 -404.81 0 427200 -404.81 -404.81 -0.14967574 -0.064897661 -0.28685274 -0.097276808 -404.81 0 427300 -404.81 -404.81 -0.19578377 -0.3981724 -0.23136186 0.042182957 -404.81 0 427400 -404.81 -404.81 0.00039909208 0.0009089219 -0.00032929231 0.00061764664 -404.81 0 427500 -404.81 -404.81 1.5798206e-05 1.4931863e-05 1.3764208e-05 1.8698547e-05 -404.81 0 427565 -404.81 -404.81 3.6395095e-09 2.3007972e-08 -1.5840685e-08 3.751242e-09 -404.81 0 Loop time of 19.0457 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 = -404.805226297 -404.80999954 -404.80999954 Force two-norm initial, final = 1.19006 3.97861e-11 Force max component initial, final = 1.07474 1.96437e-11 Final line search alpha, max atom move = 1 1.96437e-11 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.666 | 16.666 | 16.666 | 0.0 | 87.51 Neigh | 0.63616 | 0.63616 | 0.63616 | 0.0 | 3.34 Comm | 0.45015 | 0.45015 | 0.45015 | 0.0 | 2.36 Output | 0.00042558 | 0.00042558 | 0.00042558 | 0.0 | 0.00 Modify | 0.0021033 | 0.0021033 | 0.0021033 | 0.0 | 0.01 Other | | 1.291 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43412 ave 43412 max 43412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43412 Ave neighs/atom = 374.241 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 : 427565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 427565 -404.92693 -404.92693 -231.28492 303.02298 87.969886 -1084.8476 -404.92693 0 427600 -404.93016 -404.93016 -14.766427 -37.962818 -134.66955 128.33309 -404.93016 0 427700 -404.93057 -404.93057 -5.7759774 -3.5637836 -0.47492788 -13.289221 -404.93057 0 427800 -404.9306 -404.9306 0.64435355 3.6332456 1.5933303 -3.2935152 -404.9306 0 427900 -404.9306 -404.9306 0.88250514 1.39223 1.1592693 0.096016111 -404.9306 0 428000 -404.9306 -404.9306 -0.35582528 -0.57105324 -0.52052985 0.024107247 -404.9306 0 428100 -404.9306 -404.9306 0.081577598 0.27159533 -0.10339407 0.076531527 -404.9306 0 428200 -404.9306 -404.9306 -0.0081571816 -0.027605773 -0.014025943 0.017160171 -404.9306 0 428300 -404.9306 -404.9306 -0.0079056955 -0.0024693641 0.00015907641 -0.021406799 -404.9306 0 428400 -404.9306 -404.9306 1.1164173e-06 -8.4549914e-05 9.5695836e-05 -7.7966701e-06 -404.9306 0 428500 -404.9306 -404.9306 -2.462624e-08 -2.4858379e-08 -5.0958848e-08 1.9385079e-09 -404.9306 0 428600 -404.9306 -404.9306 -2.6683269e-09 4.6954087e-09 -1.2409098e-08 -2.9129133e-10 -404.9306 0 428611 -404.9306 -404.9306 2.1534501e-09 -3.5840114e-09 4.8001132e-09 5.2442485e-09 -404.9306 0 Loop time of 22.2011 on 1 procs for 1046 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.926925217 -404.930599657 -404.930599657 Force two-norm initial, final = 1.01094 7.13985e-12 Force max component initial, final = 0.92646 4.47935e-12 Final line search alpha, max atom move = 1 4.47935e-12 Iterations, force evaluations = 1046 2092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.024 | 19.024 | 19.024 | 0.0 | 85.69 Neigh | 1.2289 | 1.2289 | 1.2289 | 0.0 | 5.54 Comm | 0.59256 | 0.59256 | 0.59256 | 0.0 | 2.67 Output | 0.00053978 | 0.00053978 | 0.00053978 | 0.0 | 0.00 Modify | 0.018728 | 0.018728 | 0.018728 | 0.0 | 0.08 Other | | 1.337 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43408 ave 43408 max 43408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43408 Ave neighs/atom = 374.207 Neighbor list builds = 146 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 428611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 428611 -405.02252 -405.02252 -170.80598 169.91979 154.30399 -836.64174 -405.02252 0 428700 -405.02468 -405.02468 12.787787 38.97741 -17.214654 16.600604 -405.02468 0 428800 -405.02473 -405.02473 -3.3735269 -10.525611 -6.6679694 7.0729992 -405.02473 0 428900 -405.02474 -405.02474 -4.2984259 -3.7586052 -10.032651 0.89597813 -405.02474 0 429000 -405.02474 -405.02474 -1.1134395 2.8003664 -2.9828528 -3.157832 -405.02474 0 429100 -405.02474 -405.02474 0.049623365 0.16028445 1.1509344 -1.1623488 -405.02474 0 429200 -405.02474 -405.02474 0.10893443 -0.04573699 0.16402996 0.20851032 -405.02474 0 429300 -405.02474 -405.02474 0.11474801 0.083476408 0.18518993 0.075577684 -405.02474 0 429400 -405.02474 -405.02474 -0.0010996872 -0.016828008 -0.013404534 0.02693348 -405.02474 0 429410 -405.02474 -405.02474 0.01884336 0.023146879 0.086319845 -0.052936645 -405.02474 0 Loop time of 16.9508 on 1 procs for 799 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.022515717 -405.024737026 -405.024737026 Force two-norm initial, final = 0.777412 9.66226e-05 Force max component initial, final = 0.714346 7.36892e-05 Final line search alpha, max atom move = 1 7.36892e-05 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.893 | 14.893 | 14.893 | 0.0 | 87.86 Neigh | 0.77989 | 0.77989 | 0.77989 | 0.0 | 4.60 Comm | 0.47116 | 0.47116 | 0.47116 | 0.0 | 2.78 Output | 0.00041604 | 0.00041604 | 0.00041604 | 0.0 | 0.00 Modify | 0.0018032 | 0.0018032 | 0.0018032 | 0.0 | 0.01 Other | | 0.8047 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43424 ave 43424 max 43424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43424 Ave neighs/atom = 374.345 Neighbor list builds = 110 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 : 429410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 429410 -405.08403 -405.08403 -115.50205 5.8739177 192.00567 -544.38574 -405.08403 0 429500 -405.08496 -405.08496 -3.0317701 -15.883152 2.608351 4.1794903 -405.08496 0 429600 -405.08497 -405.08497 -3.7626546 -2.6057284 -5.3631296 -3.3191058 -405.08497 0 429700 -405.08497 -405.08497 -0.16793556 0.52359934 -0.32913281 -0.69827321 -405.08497 0 429800 -405.08497 -405.08497 -0.33390707 -0.15036369 -0.036810736 -0.81454677 -405.08497 0 429900 -405.08497 -405.08497 -0.075379772 -0.10828002 -0.097523105 -0.020336194 -405.08497 0 430000 -405.08497 -405.08497 -0.072838165 -0.080472554 -0.088797977 -0.049243965 -405.08497 0 430100 -405.08497 -405.08497 -0.025057944 -0.012821052 -0.015031299 -0.047321481 -405.08497 0 430186 -405.08497 -405.08497 -0.0030982966 -0.0039177316 0.0047694906 -0.010146649 -405.08497 0 Loop time of 15.9953 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 = -405.084032388 -405.084968438 -405.084968438 Force two-norm initial, final = 0.515957 1.17881e-05 Force max component initial, final = 0.464744 8.66309e-06 Final line search alpha, max atom move = 1 8.66309e-06 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.92 | 13.92 | 13.92 | 0.0 | 87.03 Neigh | 0.48401 | 0.48401 | 0.48401 | 0.0 | 3.03 Comm | 0.54885 | 0.54885 | 0.54885 | 0.0 | 3.43 Output | 0.00033045 | 0.00033045 | 0.00033045 | 0.0 | 0.00 Modify | 0.0018408 | 0.0018408 | 0.0018408 | 0.0 | 0.01 Other | | 1.04 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43420 ave 43420 max 43420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43420 Ave neighs/atom = 374.31 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 430186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 430186 -405.10706 -405.10706 -49.134364 -183.08512 242.11386 -206.43183 -405.10706 0 430200 -405.10721 -405.10721 28.806807 33.019004 23.360388 30.04103 -405.10721 0 430300 -405.10723 -405.10723 -6.1866825 -9.2707313 -6.8294166 -2.4598995 -405.10723 0 430400 -405.10724 -405.10724 -0.23238232 -2.411793 -0.60166032 2.3163064 -405.10724 0 430500 -405.10724 -405.10724 0.1527255 0.22897653 -0.29908205 0.52828201 -405.10724 0 430600 -405.10724 -405.10724 -0.061111066 -0.14458358 -0.037959007 -0.00079060687 -405.10724 0 430700 -405.10724 -405.10724 0.015333634 0.039202309 0.055858652 -0.049060059 -405.10724 0 430800 -405.10724 -405.10724 -0.013153355 -0.026235467 -0.011752857 -0.00147174 -405.10724 0 430900 -405.10724 -405.10724 3.7397602e-06 -0.000153348 -0.00010488575 0.00026945303 -405.10724 0 431000 -405.10724 -405.10724 -3.7829235e-08 -1.4542319e-08 -5.8718045e-08 -4.0227339e-08 -405.10724 0 431100 -405.10724 -405.10724 -5.7818733e-09 -5.301715e-09 -2.3670208e-09 -9.676884e-09 -405.10724 0 431143 -405.10724 -405.10724 1.5393312e-09 4.1113295e-09 -2.0645371e-09 2.5712013e-09 -405.10724 0 Loop time of 19.6467 on 1 procs for 957 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.107063938 -405.107237696 -405.107237696 Force two-norm initial, final = 0.319368 8.15469e-12 Force max component initial, final = 0.206674 3.50972e-12 Final line search alpha, max atom move = 1 3.50972e-12 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.493 | 17.493 | 17.493 | 0.0 | 89.04 Neigh | 0.47928 | 0.47928 | 0.47928 | 0.0 | 2.44 Comm | 0.54755 | 0.54755 | 0.54755 | 0.0 | 2.79 Output | 0.0004952 | 0.0004952 | 0.0004952 | 0.0 | 0.00 Modify | 0.0021713 | 0.0021713 | 0.0021713 | 0.0 | 0.01 Other | | 1.124 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43410 ave 43410 max 43410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43410 Ave neighs/atom = 374.224 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 : 431143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 431143 -405.09199 -405.09199 17.070735 -359.00959 287.60926 122.61253 -405.09199 0 431200 -405.09213 -405.09213 -12.327306 -14.382596 -23.607502 1.0081803 -405.09213 0 431300 -405.09213 -405.09213 -1.4029458 -1.1528531 -1.0131395 -2.0428446 -405.09213 0 431400 -405.09213 -405.09213 0.1933054 -0.015411493 0.92277938 -0.32745168 -405.09213 0 431500 -405.09213 -405.09213 0.0024873477 -0.004275122 0.0054036173 0.0063335477 -405.09213 0 431600 -405.09213 -405.09213 0.01101169 0.0057040467 0.006150621 0.021180402 -405.09213 0 431700 -405.09213 -405.09213 0.010793586 0.0081588564 0.024101556 0.00012034551 -405.09213 0 431800 -405.09213 -405.09213 -0.00081599628 0.0025310866 0.00059761173 -0.0055766871 -405.09213 0 431900 -405.09213 -405.09213 -1.5750854e-05 0.00013193675 -0.00025637175 7.718244e-05 -405.09213 0 432000 -405.09213 -405.09213 5.064903e-08 1.302282e-07 -1.5901637e-08 3.762053e-08 -405.09213 0 432097 -405.09213 -405.09213 -1.1460091e-08 -1.0432486e-08 -8.4786927e-09 -1.5469096e-08 -405.09213 0 Loop time of 19.343 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 = -405.091993108 -405.092132618 -405.092132618 Force two-norm initial, final = 0.409141 1.81877e-11 Force max component initial, final = 0.306448 1.32039e-11 Final line search alpha, max atom move = 1 1.32039e-11 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.493 | 17.493 | 17.493 | 0.0 | 90.44 Neigh | 0.17323 | 0.17323 | 0.17323 | 0.0 | 0.90 Comm | 0.52739 | 0.52739 | 0.52739 | 0.0 | 2.73 Output | 0.000422 | 0.000422 | 0.000422 | 0.0 | 0.00 Modify | 0.018541 | 0.018541 | 0.018541 | 0.0 | 0.10 Other | | 1.13 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7200 ave 7200 max 7200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43423 ave 43423 max 43423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43423 Ave neighs/atom = 374.336 Neighbor list builds = 28 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 432097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432097 -405.04376 -405.04376 88.062709 -464.54965 319.53971 409.19807 -405.04376 0 432100 -405.04393 -405.04393 -69.012092 -102.89435 -368.52758 264.38565 -405.04393 0 432200 -405.04445 -405.04445 -16.516211 6.3566147 -14.011699 -41.893549 -405.04445 0 432300 -405.04445 -405.04445 0.43879851 0.90393825 0.08276779 0.32968948 -405.04445 0 432400 -405.04445 -405.04445 0.097925109 0.03823658 -0.83767846 1.0932172 -405.04445 0 432500 -405.04446 -405.04446 -0.050929454 -0.14653644 0.042433312 -0.048685229 -405.04446 0 432600 -405.04446 -405.04446 0.11603612 0.17942888 0.11094971 0.057729756 -405.04446 0 432700 -405.04446 -405.04446 0.00054908758 0.00015416606 -0.0011838389 0.0026769356 -405.04446 0 432800 -405.04446 -405.04446 0.00037739273 0.00023275703 0.00054608362 0.00035333754 -405.04446 0 432900 -405.04446 -405.04446 -8.6630908e-09 -4.4075967e-08 1.836016e-08 -2.7346536e-10 -405.04446 0 432943 -405.04446 -405.04446 3.1374056e-09 4.4708371e-09 -9.9431253e-09 1.4884505e-08 -405.04446 0 Loop time of 17.3359 on 1 procs for 846 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.043759585 -405.044455055 -405.044455055 Force two-norm initial, final = 0.608162 2.29711e-11 Force max component initial, final = 0.396544 1.27046e-11 Final line search alpha, max atom move = 1 1.27046e-11 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.246 | 15.246 | 15.246 | 0.0 | 87.95 Neigh | 0.46297 | 0.46297 | 0.46297 | 0.0 | 2.67 Comm | 0.42706 | 0.42706 | 0.42706 | 0.0 | 2.46 Output | 0.00045395 | 0.00045395 | 0.00045395 | 0.0 | 0.00 Modify | 0.0019343 | 0.0019343 | 0.0019343 | 0.0 | 0.01 Other | | 1.197 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43380 ave 43380 max 43380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43380 Ave neighs/atom = 373.966 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 : 432943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 432943 -404.97068 -404.97068 132.97653 -573.27689 318.82848 653.378 -404.97068 0 433000 -404.97208 -404.97208 25.241165 -17.625351 65.329814 28.019033 -404.97208 0 433100 -404.97214 -404.97214 8.8472482 8.5170911 2.74204 15.282613 -404.97214 0 433200 -404.97215 -404.97215 -0.81772614 -7.9475378 4.6856243 0.80873504 -404.97215 0 433300 -404.97215 -404.97215 0.024010304 -0.48810621 0.44461625 0.11552088 -404.97215 0 433400 -404.97215 -404.97215 0.31727976 0.52724068 0.39763463 0.026963974 -404.97215 0 433500 -404.97215 -404.97215 0.031571777 -0.084029913 0.2444412 -0.065695955 -404.97215 0 433600 -404.97215 -404.97215 7.0348582e-05 -0.00046862658 0.0004710545 0.00020861783 -404.97215 0 433625 -404.97215 -404.97215 -0.0094531843 -0.0091366452 -0.010134767 -0.0090881406 -404.97215 0 Loop time of 14.4172 on 1 procs for 682 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.970677363 -404.972147433 -404.972147433 Force two-norm initial, final = 0.813005 1.40608e-05 Force max component initial, final = 0.557772 8.65107e-06 Final line search alpha, max atom move = 1 8.65107e-06 Iterations, force evaluations = 682 1364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.622 | 12.622 | 12.622 | 0.0 | 87.54 Neigh | 0.69051 | 0.69051 | 0.69051 | 0.0 | 4.79 Comm | 0.25169 | 0.25169 | 0.25169 | 0.0 | 1.75 Output | 0.00033426 | 0.00033426 | 0.00033426 | 0.0 | 0.00 Modify | 0.021929 | 0.021929 | 0.021929 | 0.0 | 0.15 Other | | 0.8312 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43387 ave 43387 max 43387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43387 Ave neighs/atom = 374.026 Neighbor list builds = 90 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 433625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 433625 -404.90086 -404.90086 144.35324 -6.0200799 -223.04169 662.12148 -404.90086 0 433700 -404.9021 -404.9021 -14.681911 -2.3193406 -16.448491 -25.277902 -404.9021 0 433800 -404.90214 -404.90214 6.9613516 12.947924 4.2457197 3.6904111 -404.90214 0 433900 -404.90214 -404.90214 -0.046262193 1.2851868 1.2505645 -2.6745379 -404.90214 0 434000 -404.90214 -404.90214 0.067708672 0.60960634 -0.36725939 -0.039220938 -404.90214 0 434100 -404.90214 -404.90214 0.15020596 0.20261498 0.094750546 0.15325235 -404.90214 0 434200 -404.90214 -404.90214 0.01074894 -0.0076578943 0.071501173 -0.031596458 -404.90214 0 434226 -404.90214 -404.90214 -0.028009097 -0.00095528503 -0.062503725 -0.020568281 -404.90214 0 Loop time of 12.6629 on 1 procs for 601 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.900858305 -404.902141436 -404.902141436 Force two-norm initial, final = 0.623706 6.09336e-05 Force max component initial, final = 0.565297 5.33755e-05 Final line search alpha, max atom move = 1 5.33755e-05 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.899 | 10.899 | 10.899 | 0.0 | 86.07 Neigh | 0.70841 | 0.70841 | 0.70841 | 0.0 | 5.59 Comm | 0.39458 | 0.39458 | 0.39458 | 0.0 | 3.12 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.00 Modify | 0.02178 | 0.02178 | 0.02178 | 0.0 | 0.17 Other | | 0.639 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43391 ave 43391 max 43391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43391 Ave neighs/atom = 374.06 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 434226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 434226 -404.80202 -404.80202 192.94713 -619.59776 275.20411 923.23505 -404.80202 0 434300 -404.80456 -404.80456 15.376316 -68.005516 47.901583 66.232881 -404.80456 0 434400 -404.8046 -404.8046 -0.58038438 -0.23037565 -1.9311807 0.42040318 -404.8046 0 434500 -404.80461 -404.80461 -1.6024842 -1.1826799 -0.084340529 -3.540432 -404.80461 0 434600 -404.80461 -404.80461 1.5212673 3.1142192 0.13224843 1.3173345 -404.80461 0 434700 -404.80461 -404.80461 0.35621862 1.0987078 0.14849345 -0.17854541 -404.80461 0 434800 -404.80461 -404.80461 0.011129417 0.013740561 0.013241343 0.0064063454 -404.80461 0 434900 -404.80461 -404.80461 -0.056757528 -0.047654859 -0.077893562 -0.044724161 -404.80461 0 435000 -404.80461 -404.80461 -0.00043041615 -0.00068951457 -0.0006502904 4.8556508e-05 -404.80461 0 435100 -404.80461 -404.80461 -3.8888156e-08 8.66406e-09 2.7492689e-07 -4.0025542e-07 -404.80461 0 435148 -404.80461 -404.80461 2.5047643e-09 7.3996315e-08 2.8977546e-09 -6.9379777e-08 -404.80461 0 Loop time of 19.5984 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 = -404.802022613 -404.804606793 -404.804606793 Force two-norm initial, final = 1.01188 9.28699e-11 Force max component initial, final = 0.788322 6.32139e-11 Final line search alpha, max atom move = 1 6.32139e-11 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.812 | 16.812 | 16.812 | 0.0 | 85.78 Neigh | 1.1332 | 1.1332 | 1.1332 | 0.0 | 5.78 Comm | 0.53742 | 0.53742 | 0.53742 | 0.0 | 2.74 Output | 0.020793 | 0.020793 | 0.020793 | 0.0 | 0.11 Modify | 0.0021658 | 0.0021658 | 0.0021658 | 0.0 | 0.01 Other | | 1.093 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43390 ave 43390 max 43390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43390 Ave neighs/atom = 374.052 Neighbor list builds = 140 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 435148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435148 -404.70078 -404.70078 198.53032 -632.95434 254.29531 974.25 -404.70078 0 435200 -404.70344 -404.70344 -43.581956 -46.664956 -71.331802 -12.74911 -404.70344 0 435300 -404.70352 -404.70352 2.9881948 3.2594058 -3.8846288 9.5898073 -404.70352 0 435400 -404.70353 -404.70353 0.12770861 -1.6097747 1.489026 0.50387449 -404.70353 0 435500 -404.70353 -404.70353 -0.23250268 0.25517272 -0.50933008 -0.4433507 -404.70353 0 435600 -404.70353 -404.70353 -0.84185926 -1.6897118 0.56863467 -1.4045007 -404.70353 0 435700 -404.70353 -404.70353 0.12320958 0.30221953 -0.016714308 0.08412353 -404.70353 0 435751 -404.70353 -404.70353 -0.03445792 -0.060395537 -0.27449326 0.23151504 -404.70353 0 Loop time of 12.8951 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 = linesearch alpha is zero Energy initial, next-to-last, final = -404.700778786 -404.703532952 -404.703532952 Force two-norm initial, final = 1.05073 0.000320702 Force max component initial, final = 0.83202 0.000234421 Final line search alpha, max atom move = 0.125 2.93027e-05 Iterations, force evaluations = 603 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.299 | 11.299 | 11.299 | 0.0 | 87.62 Neigh | 0.6451 | 0.6451 | 0.6451 | 0.0 | 5.00 Comm | 0.30667 | 0.30667 | 0.30667 | 0.0 | 2.38 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.00 Modify | 0.021749 | 0.021749 | 0.021749 | 0.0 | 0.17 Other | | 0.6227 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43370 ave 43370 max 43370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43370 Ave neighs/atom = 373.879 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 : 435751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 435751 -404.60437 -404.60437 185.24331 -597.29508 225.13773 927.88727 -404.60437 0 435800 -404.60679 -404.60679 -4.3977033 9.3142105 -23.437649 0.93032842 -404.60679 0 435900 -404.60688 -404.60688 1.1644659 3.1431916 2.1694203 -1.8192142 -404.60688 0 436000 -404.60689 -404.60689 5.8703844 9.299613 1.6686056 6.6429345 -404.60689 0 436100 -404.60689 -404.60689 -0.40030271 -0.42579385 1.1859299 -1.9610441 -404.60689 0 436200 -404.60689 -404.60689 0.430827 -0.023191299 0.92442047 0.39125182 -404.60689 0 436300 -404.60689 -404.60689 -0.34068503 -0.31586757 -0.25177702 -0.45441051 -404.60689 0 436400 -404.60689 -404.60689 -0.051566425 0.14249013 -0.21378003 -0.083409375 -404.60689 0 436500 -404.60689 -404.60689 -0.0007171787 -0.00055363591 -0.00050645964 -0.0010914405 -404.60689 0 436600 -404.60689 -404.60689 -1.7814903e-08 -1.0694439e-06 -1.0349547e-06 2.0509539e-06 -404.60689 0 436642 -404.60689 -404.60689 -3.9708465e-07 -3.9898276e-08 -2.3814778e-07 -9.1320791e-07 -404.60689 0 Loop time of 18.5434 on 1 procs for 891 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.604369782 -404.606889339 -404.606889339 Force two-norm initial, final = 0.995679 8.36873e-10 Force max component initial, final = 0.792556 7.80007e-10 Final line search alpha, max atom move = 1 7.80007e-10 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.213 | 16.213 | 16.213 | 0.0 | 87.43 Neigh | 0.77642 | 0.77642 | 0.77642 | 0.0 | 4.19 Comm | 0.37968 | 0.37968 | 0.37968 | 0.0 | 2.05 Output | 0.00042439 | 0.00042439 | 0.00042439 | 0.0 | 0.00 Modify | 0.038609 | 0.038609 | 0.038609 | 0.0 | 0.21 Other | | 1.135 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43358 ave 43358 max 43358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43358 Ave neighs/atom = 373.776 Neighbor list builds = 92 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 436642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 436642 -404.51918 -404.51918 167.92188 -516.62159 194.54935 825.83788 -404.51918 0 436700 -404.52107 -404.52107 48.044342 12.296914 101.25569 30.580418 -404.52107 0 436800 -404.52111 -404.52111 6.3516291 14.47327 -9.3657216 13.947339 -404.52111 0 436900 -404.52112 -404.52112 3.6155801 3.696085 9.1994935 -2.0488382 -404.52112 0 437000 -404.52112 -404.52112 -0.57347212 -0.55247386 -0.24367498 -0.92426753 -404.52112 0 437100 -404.52112 -404.52112 -0.90326297 -0.54130657 -0.43250972 -1.7359726 -404.52112 0 437200 -404.52112 -404.52112 0.0075962503 0.048545131 -0.0045895611 -0.021166819 -404.52112 0 437300 -404.52112 -404.52112 -0.0033889798 -0.0023875801 -0.0036012707 -0.0041780885 -404.52112 0 437400 -404.52112 -404.52112 -7.3414597e-05 0.00015441254 0.00026273073 -0.00063738706 -404.52112 0 437500 -404.52112 -404.52112 -1.4645706e-06 7.6682255e-07 -4.2960386e-06 -8.6449575e-07 -404.52112 0 437600 -404.52112 -404.52112 1.6783878e-08 5.7362615e-08 4.8610325e-09 -1.1872013e-08 -404.52112 0 437661 -404.52112 -404.52112 -3.4165943e-09 -1.1963301e-08 4.6456501e-10 1.248953e-09 -404.52112 0 Loop time of 21.2662 on 1 procs for 1019 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.519183682 -404.521119593 -404.521119593 Force two-norm initial, final = 0.878785 1.0928e-11 Force max component initial, final = 0.705578 1.0225e-11 Final line search alpha, max atom move = 1 1.0225e-11 Iterations, force evaluations = 1019 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.385 | 18.385 | 18.385 | 0.0 | 86.45 Neigh | 0.9344 | 0.9344 | 0.9344 | 0.0 | 4.39 Comm | 0.52679 | 0.52679 | 0.52679 | 0.0 | 2.48 Output | 0.00047517 | 0.00047517 | 0.00047517 | 0.0 | 0.00 Modify | 0.0024042 | 0.0024042 | 0.0024042 | 0.0 | 0.01 Other | | 1.418 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43318 ave 43318 max 43318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43318 Ave neighs/atom = 373.431 Neighbor list builds = 108 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 437661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 437661 -404.44963 -404.44963 138.34689 -415.74459 154.06751 676.71775 -404.44963 0 437700 -404.45085 -404.45085 4.2494625 6.5165471 0.35035435 5.8814861 -404.45085 0 437800 -404.45091 -404.45091 1.3186259 5.4044091 -2.9552544 1.5067229 -404.45091 0 437900 -404.45091 -404.45091 1.7339782 -2.5760882 6.1474066 1.6306162 -404.45091 0 438000 -404.45092 -404.45092 0.52727974 4.435943 -1.0451351 -1.8089687 -404.45092 0 438100 -404.45092 -404.45092 -0.22071517 -0.35012114 -0.37991368 0.067889328 -404.45092 0 438200 -404.45092 -404.45092 0.20520414 0.090957981 0.09693802 0.4277164 -404.45092 0 438300 -404.45092 -404.45092 0.0080115856 -0.24608693 -0.056327888 0.32644958 -404.45092 0 438400 -404.45092 -404.45092 -4.9873125e-07 5.2664419e-05 4.2859343e-05 -9.7019956e-05 -404.45092 0 438404 -404.45092 -404.45092 -6.8530659e-06 0.00050732038 -0.00047347271 -5.4406865e-05 -404.45092 0 Loop time of 15.5851 on 1 procs for 743 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.449630919 -404.450916179 -404.450916179 Force two-norm initial, final = 0.715859 8.16927e-07 Force max component initial, final = 0.578256 4.33634e-07 Final line search alpha, max atom move = 1 4.33634e-07 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.332 | 13.332 | 13.332 | 0.0 | 85.55 Neigh | 0.83931 | 0.83931 | 0.83931 | 0.0 | 5.39 Comm | 0.46463 | 0.46463 | 0.46463 | 0.0 | 2.98 Output | 0.00042009 | 0.00042009 | 0.00042009 | 0.0 | 0.00 Modify | 0.0017376 | 0.0017376 | 0.0017376 | 0.0 | 0.01 Other | | 0.9467 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 Neighbor list builds = 90 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 438404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 438404 -404.39909 -404.39909 101.60906 -296.90949 109.75354 491.98314 -404.39909 0 438500 -404.39975 -404.39975 -0.10577035 8.8024752 -13.293104 4.1733173 -404.39975 0 438600 -404.39976 -404.39976 -1.4548463 -3.3276986 -6.4404677 5.4036273 -404.39976 0 438700 -404.39976 -404.39976 -3.4576044 -4.5493068 -1.1492381 -4.6742685 -404.39976 0 438800 -404.39976 -404.39976 1.3559172 0.99939331 0.21396639 2.8543919 -404.39976 0 438900 -404.39976 -404.39976 -0.51228311 -1.0010614 0.86236351 -1.3981514 -404.39976 0 439000 -404.39976 -404.39976 0.0081566521 -0.14587349 0.13099399 0.039349457 -404.39976 0 439100 -404.39976 -404.39976 0.018659678 -0.13784305 0.041826682 0.1519954 -404.39976 0 439182 -404.39976 -404.39976 0.005397842 0.013692124 0.0068817024 -0.0043803001 -404.39976 0 Loop time of 16.0098 on 1 procs for 778 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.399085505 -404.399762658 -404.399762658 Force two-norm initial, final = 0.517792 1.57845e-05 Force max component initial, final = 0.420451 1.17038e-05 Final line search alpha, max atom move = 1 1.17038e-05 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.922 | 13.922 | 13.922 | 0.0 | 86.96 Neigh | 0.63385 | 0.63385 | 0.63385 | 0.0 | 3.96 Comm | 0.26106 | 0.26106 | 0.26106 | 0.0 | 1.63 Output | 0.00032878 | 0.00032878 | 0.00032878 | 0.0 | 0.00 Modify | 0.0016832 | 0.0016832 | 0.0016832 | 0.0 | 0.01 Other | | 1.191 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43318 ave 43318 max 43318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43318 Ave neighs/atom = 373.431 Neighbor list builds = 66 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 439182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439182 -404.36989 -404.36989 71.796164 -158.27921 69.788939 303.87876 -404.36989 0 439200 -404.37009 -404.37009 -14.651751 -17.186483 -5.481887 -21.286882 -404.37009 0 439300 -404.37013 -404.37013 -4.496349 -0.43843182 -7.0369708 -6.0136444 -404.37013 0 439400 -404.37013 -404.37013 -2.6604238 -4.7808369 -2.2635763 -0.93685824 -404.37013 0 439500 -404.37013 -404.37013 -0.52010051 -0.83167551 -0.34124236 -0.38738367 -404.37013 0 439600 -404.37013 -404.37013 0.030510756 0.064558442 0.10048538 -0.073511557 -404.37013 0 439700 -404.37013 -404.37013 0.070736881 0.28397203 -0.067329237 -0.0044321471 -404.37013 0 439713 -404.37013 -404.37013 -0.017069892 -0.01607824 -0.0035887812 -0.031542655 -404.37013 0 Loop time of 10.9932 on 1 procs for 531 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.369894252 -404.370134751 -404.370134751 Force two-norm initial, final = 0.309073 3.85501e-05 Force max component initial, final = 0.25972 2.69582e-05 Final line search alpha, max atom move = 1 2.69582e-05 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5048 | 9.5048 | 9.5048 | 0.0 | 86.46 Neigh | 0.49702 | 0.49702 | 0.49702 | 0.0 | 4.52 Comm | 0.30496 | 0.30496 | 0.30496 | 0.0 | 2.77 Output | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.00 Modify | 0.0012076 | 0.0012076 | 0.0012076 | 0.0 | 0.01 Other | | 0.6849 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 Neighbor list builds = 46 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 439713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 439713 -404.3633 -404.3633 23.947627 -22.684079 25.087812 69.439147 -404.3633 0 439800 -404.36332 -404.36332 -0.81660438 -1.5043332 -3.391688 2.4462081 -404.36332 0 439900 -404.36332 -404.36332 0.42200757 0.54409404 0.71506104 0.0068676221 -404.36332 0 440000 -404.36332 -404.36332 -0.34653309 0.58253243 -0.56792535 -1.0542063 -404.36332 0 440100 -404.36332 -404.36332 -0.096886354 -0.094097816 -0.10640345 -0.090157799 -404.36332 0 440200 -404.36332 -404.36332 0.00016954946 -0.0001439887 0.00066699871 -1.4361637e-05 -404.36332 0 440300 -404.36332 -404.36332 2.6928192e-07 5.5050889e-06 -7.1471783e-06 2.4499351e-06 -404.36332 0 440400 -404.36332 -404.36332 5.6113384e-08 -1.678678e-07 2.3536927e-07 1.0083868e-07 -404.36332 0 440434 -404.36332 -404.36332 -9.5812006e-09 -1.0622684e-08 -2.46743e-09 -1.5653487e-08 -404.36332 0 Loop time of 14.3783 on 1 procs for 721 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.363298194 -404.363321966 -404.363321966 Force two-norm initial, final = 0.0704397 2.48105e-11 Force max component initial, final = 0.059352 1.33796e-11 Final line search alpha, max atom move = 1 1.33796e-11 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.06 | 13.06 | 13.06 | 0.0 | 90.83 Neigh | 0.075003 | 0.075003 | 0.075003 | 0.0 | 0.52 Comm | 0.41369 | 0.41369 | 0.41369 | 0.0 | 2.88 Output | 0.020715 | 0.020715 | 0.020715 | 0.0 | 0.14 Modify | 0.001683 | 0.001683 | 0.001683 | 0.0 | 0.01 Other | | 0.8067 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43362 ave 43362 max 43362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43362 Ave neighs/atom = 373.81 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 : 440434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 440434 -404.37945 -404.37945 -29.951675 97.77468 -41.851846 -145.77786 -404.37945 0 440500 -404.37953 -404.37953 5.1670337 2.8912717 0.83913565 11.770694 -404.37953 0 440600 -404.37953 -404.37953 -1.0521663 -0.75788326 -5.6325482 3.2339325 -404.37953 0 440700 -404.37953 -404.37953 -0.61955605 -0.71470539 0.73845374 -1.8824165 -404.37953 0 440800 -404.37953 -404.37953 -1.2726075 -1.7647219 -1.7874383 -0.2656624 -404.37953 0 440900 -404.37953 -404.37953 0.45834983 0.60601786 1.2703218 -0.50129019 -404.37953 0 441000 -404.37953 -404.37953 -0.014813531 -0.052597108 -0.050512617 0.05866913 -404.37953 0 441100 -404.37953 -404.37953 -0.001330814 -0.032940158 0.057827972 -0.028880255 -404.37953 0 441200 -404.37953 -404.37953 -0.022575663 -0.064289083 -0.030000907 0.026563001 -404.37953 0 441239 -404.37953 -404.37953 0.0001887776 -0.0061316701 0.0022661548 0.004431848 -404.37953 0 Loop time of 16.2528 on 1 procs for 805 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.379450557 -404.379531784 -404.379531784 Force two-norm initial, final = 0.16112 9.24938e-06 Force max component initial, final = 0.124604 5.2407e-06 Final line search alpha, max atom move = 1 5.2407e-06 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.54 | 14.54 | 14.54 | 0.0 | 89.46 Neigh | 0.24724 | 0.24724 | 0.24724 | 0.0 | 1.52 Comm | 0.37636 | 0.37636 | 0.37636 | 0.0 | 2.32 Output | 0.00037456 | 0.00037456 | 0.00037456 | 0.0 | 0.00 Modify | 0.0018208 | 0.0018208 | 0.0018208 | 0.0 | 0.01 Other | | 1.087 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 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 : 441239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 441239 -404.4177 -404.4177 -75.912127 220.61659 -77.662058 -370.69092 -404.4177 0 441300 -404.41808 -404.41808 -4.0527537 -3.3723187 -11.281769 2.4958264 -404.41808 0 441400 -404.4181 -404.4181 -1.4069138 -2.4189513 -2.5683208 0.76653064 -404.4181 0 441500 -404.4181 -404.4181 -1.6185403 -1.1013158 -0.85277749 -2.9015275 -404.4181 0 441600 -404.4181 -404.4181 -0.0083369524 -0.78999758 -0.027153479 0.7921402 -404.4181 0 441700 -404.4181 -404.4181 0.042455572 0.013448297 0.04842357 0.065494849 -404.4181 0 441800 -404.4181 -404.4181 0.052691645 0.051135279 0.06018304 0.046756618 -404.4181 0 441900 -404.4181 -404.4181 0.0018775889 0.0045165265 0.011117186 -0.010000946 -404.4181 0 442000 -404.4181 -404.4181 3.4638109e-05 3.3849946e-05 3.4157589e-05 3.5906793e-05 -404.4181 0 442100 -404.4181 -404.4181 -1.5926162e-08 -4.3550824e-08 2.3221239e-08 -2.74489e-08 -404.4181 0 442200 -404.4181 -404.4181 8.9161906e-09 2.3583449e-08 4.0610999e-09 -8.9597747e-10 -404.4181 0 442249 -404.4181 -404.4181 1.0461499e-09 -2.0374234e-09 1.3102451e-09 3.865628e-09 -404.4181 0 Loop time of 20.8061 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 = -404.417702877 -404.418100356 -404.418100356 Force two-norm initial, final = 0.38826 4.77414e-12 Force max component initial, final = 0.31684 3.30421e-12 Final line search alpha, max atom move = 1 3.30421e-12 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.925 | 17.925 | 17.925 | 0.0 | 86.15 Neigh | 0.7373 | 0.7373 | 0.7373 | 0.0 | 3.54 Comm | 0.59151 | 0.59151 | 0.59151 | 0.0 | 2.84 Output | 0.00048685 | 0.00048685 | 0.00048685 | 0.0 | 0.00 Modify | 0.022685 | 0.022685 | 0.022685 | 0.0 | 0.11 Other | | 1.529 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43388 ave 43388 max 43388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43388 Ave neighs/atom = 374.034 Neighbor list builds = 81 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 442249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442249 -404.47636 -404.47636 -108.41876 345.44174 -124.45106 -546.24696 -404.47636 0 442300 -404.47721 -404.47721 -6.4857176 14.74521 -17.457634 -16.744728 -404.47721 0 442400 -404.47725 -404.47725 -3.0299847 9.0523306 2.9100893 -21.052374 -404.47725 0 442500 -404.47726 -404.47726 3.0617914 6.4695911 4.2969636 -1.5811806 -404.47726 0 442600 -404.47726 -404.47726 0.13151146 0.043392032 0.0055755044 0.34556684 -404.47726 0 442700 -404.47726 -404.47726 0.18777968 0.2553334 0.33615895 -0.028153316 -404.47726 0 442800 -404.47726 -404.47726 0.020562873 -0.0073696407 -0.025315723 0.094373982 -404.47726 0 442900 -404.47726 -404.47726 -0.017684874 -0.013708308 -0.0080238014 -0.031322513 -404.47726 0 442908 -404.47726 -404.47726 0.0096009304 0.0156794 0.013720271 -0.00059687971 -404.47726 0 Loop time of 13.7382 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 = -404.476359587 -404.477256722 -404.477256722 Force two-norm initial, final = 0.583079 2.03641e-05 Force max component initial, final = 0.46686 1.33974e-05 Final line search alpha, max atom move = 1 1.33974e-05 Iterations, force evaluations = 659 1318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.95 | 11.95 | 11.95 | 0.0 | 86.99 Neigh | 0.53592 | 0.53592 | 0.53592 | 0.0 | 3.90 Comm | 0.36273 | 0.36273 | 0.36273 | 0.0 | 2.64 Output | 0.00034499 | 0.00034499 | 0.00034499 | 0.0 | 0.00 Modify | 0.0015039 | 0.0015039 | 0.0015039 | 0.0 | 0.01 Other | | 0.8874 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43392 ave 43392 max 43392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43392 Ave neighs/atom = 374.069 Neighbor list builds = 71 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 442908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 442908 -404.55281 -404.55281 -159.99198 424.71054 -164.72298 -739.96351 -404.55281 0 443000 -404.55435 -404.55435 15.454484 -18.56615 28.721149 36.208452 -404.55435 0 443100 -404.55438 -404.55438 1.9470298 8.0879458 -6.7166999 4.4698435 -404.55438 0 443200 -404.55438 -404.55438 -0.2210602 -1.6017376 -2.8004952 3.7390522 -404.55438 0 443300 -404.55438 -404.55438 -0.49373605 -1.89776 0.69124333 -0.27469153 -404.55438 0 443400 -404.55438 -404.55438 -0.45244322 -0.29937672 -0.47392438 -0.58402858 -404.55438 0 443423 -404.55438 -404.55438 0.06903095 0.17553763 0.1027187 -0.071163478 -404.55438 0 Loop time of 10.8164 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 = -404.55281413 -404.554377404 -404.554377404 Force two-norm initial, final = 0.768737 0.000194004 Force max component initial, final = 0.632361 0.000149962 Final line search alpha, max atom move = 1 0.000149962 Iterations, force evaluations = 515 1030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3039 | 9.3039 | 9.3039 | 0.0 | 86.02 Neigh | 0.55439 | 0.55439 | 0.55439 | 0.0 | 5.13 Comm | 0.29265 | 0.29265 | 0.29265 | 0.0 | 2.71 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.00 Modify | 0.0011673 | 0.0011673 | 0.0011673 | 0.0 | 0.01 Other | | 0.6641 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43404 ave 43404 max 43404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43404 Ave neighs/atom = 374.172 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 443423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 443423 -404.64317 -404.64317 -169.28521 532.02894 -205.32646 -834.5581 -404.64317 0 443500 -404.64521 -404.64521 25.05341 55.920344 25.44131 -6.2014232 -404.64521 0 443600 -404.64528 -404.64528 -3.5662649 -4.8643061 -19.974367 14.139878 -404.64528 0 443700 -404.6453 -404.6453 -1.114948 -1.8831669 2.6143723 -4.0760493 -404.6453 0 443800 -404.6453 -404.6453 -0.59576391 -1.0234293 -0.22405333 -0.53980913 -404.6453 0 443900 -404.6453 -404.6453 -0.68832783 -1.3341977 -1.7959501 1.0651643 -404.6453 0 444000 -404.6453 -404.6453 -0.63412906 -0.6351546 -0.54263668 -0.72459589 -404.6453 0 444100 -404.6453 -404.6453 0.0024948296 0.036358336 -0.065665315 0.036791467 -404.6453 0 444200 -404.6453 -404.6453 -3.0378848e-08 1.975561e-06 -2.7825809e-07 -1.7884395e-06 -404.6453 0 444300 -404.6453 -404.6453 1.1383884e-07 1.2749278e-07 9.7061796e-08 1.1696196e-07 -404.6453 0 444371 -404.6453 -404.6453 8.3615327e-09 4.9172699e-09 1.6920195e-08 3.2471329e-09 -404.6453 0 Loop time of 20.4424 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 = -404.643168808 -404.645296007 -404.645296007 Force two-norm initial, final = 0.894339 1.67146e-11 Force max component initial, final = 0.7131 1.44573e-11 Final line search alpha, max atom move = 1 1.44573e-11 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.348 | 17.348 | 17.348 | 0.0 | 84.86 Neigh | 1.384 | 1.384 | 1.384 | 0.0 | 6.77 Comm | 0.47343 | 0.47343 | 0.47343 | 0.0 | 2.32 Output | 0.00043511 | 0.00043511 | 0.00043511 | 0.0 | 0.00 Modify | 0.0021303 | 0.0021303 | 0.0021303 | 0.0 | 0.01 Other | | 1.234 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43420 ave 43420 max 43420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43420 Ave neighs/atom = 374.31 Neighbor list builds = 170 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 : 444371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 444371 -404.74217 -404.74217 -193.60006 584.70233 -239.72858 -925.77392 -404.74217 0 444400 -404.74449 -404.74449 19.319609 53.319186 4.7120404 -0.072398833 -404.74449 0 444500 -404.74477 -404.74477 -3.4825748 -2.391488 -4.1254626 -3.9307737 -404.74477 0 444600 -404.74478 -404.74478 0.99130733 -1.223736 0.49678159 3.7008765 -404.74478 0 444700 -404.74478 -404.74478 -0.97281125 -1.7004697 -1.1545444 -0.063419696 -404.74478 0 444800 -404.74478 -404.74478 -0.049567077 -0.048652154 -0.0089724791 -0.091076598 -404.74478 0 444900 -404.74478 -404.74478 0.15530706 0.21847774 -5.4509715e-05 0.24749796 -404.74478 0 445000 -404.74478 -404.74478 -0.032678837 -0.096919099 -0.01349878 0.012381369 -404.74478 0 445100 -404.74478 -404.74478 -0.00074880443 -0.00060859309 -0.00086959624 -0.00076822397 -404.74478 0 445200 -404.74478 -404.74478 -1.7910346e-07 8.6195954e-07 5.6755149e-07 -1.9668214e-06 -404.74478 0 445300 -404.74478 -404.74478 2.0259961e-08 5.0305234e-08 1.0263433e-08 2.1121786e-10 -404.74478 0 445325 -404.74478 -404.74478 -2.3770725e-09 -1.0575789e-08 2.0049846e-09 1.4395869e-09 -404.74478 0 Loop time of 19.9204 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 = -404.742173507 -404.744781122 -404.744781122 Force two-norm initial, final = 0.990236 1.35415e-11 Force max component initial, final = 0.790918 9.02988e-12 Final line search alpha, max atom move = 1 9.02988e-12 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.758 | 17.758 | 17.758 | 0.0 | 89.14 Neigh | 0.57784 | 0.57784 | 0.57784 | 0.0 | 2.90 Comm | 0.49279 | 0.49279 | 0.49279 | 0.0 | 2.47 Output | 0.00047708 | 0.00047708 | 0.00047708 | 0.0 | 0.00 Modify | 0.002135 | 0.002135 | 0.002135 | 0.0 | 0.01 Other | | 1.089 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43456 ave 43456 max 43456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43456 Ave neighs/atom = 374.621 Neighbor list builds = 74 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 : 445325 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 445325 -404.84296 -404.84296 -186.13858 617.47004 -261.17998 -914.7058 -404.84296 0 445400 -404.84555 -404.84555 28.191786 25.26394 21.840136 37.471281 -404.84555 0 445500 -404.84559 -404.84559 -2.187766 -1.6988342 -1.6841 -3.1803636 -404.84559 0 445600 -404.84559 -404.84559 -1.5049576 -2.4663518 -0.17487374 -1.8736472 -404.84559 0 445700 -404.84559 -404.84559 -0.99218177 -1.2625543 -1.192268 -0.52172301 -404.84559 0 445800 -404.84559 -404.84559 0.013019197 -0.2859782 -0.20055184 0.52558763 -404.84559 0 445900 -404.84559 -404.84559 -0.21652786 0.045297662 -0.53549351 -0.15938772 -404.84559 0 446000 -404.84559 -404.84559 -0.039958657 -0.0081535809 -0.065827295 -0.045895095 -404.84559 0 446100 -404.84559 -404.84559 0.007632716 0.012231354 0.012247183 -0.0015803891 -404.84559 0 446200 -404.84559 -404.84559 -0.0090387026 -0.0043466141 -0.0033915657 -0.019377928 -404.84559 0 446300 -404.84559 -404.84559 -0.00019801308 -0.00050908659 -0.00050542787 0.00042047521 -404.84559 0 446400 -404.84559 -404.84559 -2.2741918e-07 -3.1580513e-07 3.624049e-06 -3.9905014e-06 -404.84559 0 446500 -404.84559 -404.84559 -5.6242599e-08 -4.3876963e-08 -8.8707083e-08 -3.6143751e-08 -404.84559 0 446506 -404.84559 -404.84559 -2.4586721e-10 -1.4585476e-09 -4.1778037e-08 4.2498983e-08 -404.84559 0 Loop time of 24.4822 on 1 procs for 1181 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.842962096 -404.84558852 -404.84558852 Force two-norm initial, final = 1.00135 5.3297e-11 Force max component initial, final = 0.781241 3.6303e-11 Final line search alpha, max atom move = 1 3.6303e-11 Iterations, force evaluations = 1181 2362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.648 | 21.648 | 21.648 | 0.0 | 88.42 Neigh | 0.59162 | 0.59162 | 0.59162 | 0.0 | 2.42 Comm | 0.59625 | 0.59625 | 0.59625 | 0.0 | 2.44 Output | 0.00059509 | 0.00059509 | 0.00059509 | 0.0 | 0.00 Modify | 0.023097 | 0.023097 | 0.023097 | 0.0 | 0.09 Other | | 1.623 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43480 ave 43480 max 43480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43480 Ave neighs/atom = 374.828 Neighbor list builds = 78 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 446506 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 446506 -404.9368 -404.9368 -187.58994 560.97931 -267.89265 -855.85648 -404.9368 0 446600 -404.93907 -404.93907 -0.51870933 14.58794 -27.989026 11.844958 -404.93907 0 446700 -404.93911 -404.93911 -0.50897396 1.0473069 -4.9769606 2.4027318 -404.93911 0 446800 -404.93911 -404.93911 0.58454182 3.357959 0.042054311 -1.6463879 -404.93911 0 446900 -404.93911 -404.93911 -1.1564304 0.4153762 -2.4335029 -1.4511646 -404.93911 0 447000 -404.93911 -404.93911 0.1311382 0.18307279 -0.4371962 0.647538 -404.93911 0 447100 -404.93911 -404.93911 0.074680018 0.31161604 0.014007494 -0.10158348 -404.93911 0 447200 -404.93911 -404.93911 0.035493028 0.031029172 0.043088235 0.032361677 -404.93911 0 447247 -404.93911 -404.93911 0.014526983 0.013586926 0.032130183 -0.0021361596 -404.93911 0 Loop time of 15.8137 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 = -404.936802295 -404.939107807 -404.939107807 Force two-norm initial, final = 0.933624 3.1894e-05 Force max component initial, final = 0.730856 2.7438e-05 Final line search alpha, max atom move = 1 2.7438e-05 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.523 | 13.523 | 13.523 | 0.0 | 85.51 Neigh | 0.86388 | 0.86388 | 0.86388 | 0.0 | 5.46 Comm | 0.39605 | 0.39605 | 0.39605 | 0.0 | 2.50 Output | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.00 Modify | 0.042502 | 0.042502 | 0.042502 | 0.0 | 0.27 Other | | 0.9881 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43468 ave 43468 max 43468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43468 Ave neighs/atom = 374.724 Neighbor list builds = 99 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 : 447247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 447247 -405.01406 -405.01406 -146.80797 512.23011 -260.54803 -692.10598 -405.01406 0 447300 -405.01555 -405.01555 23.390348 19.740973 50.822036 -0.39196517 -405.01555 0 447400 -405.01563 -405.01563 -1.3957387 -0.47198103 -5.6315941 1.9163591 -405.01563 0 447500 -405.01564 -405.01564 -0.25796205 -0.3607899 0.3360401 -0.74913636 -405.01564 0 447600 -405.01564 -405.01564 0.43423769 -1.1203517 0.60142979 1.821635 -405.01564 0 447700 -405.01564 -405.01564 -0.0010745655 0.0049953957 -0.0087340977 0.00051500569 -405.01564 0 447800 -405.01564 -405.01564 -2.8748538e-07 1.0360388e-06 3.7893961e-07 -2.2774345e-06 -405.01564 0 447900 -405.01564 -405.01564 -1.4779369e-09 -1.3673614e-08 1.2279358e-08 -3.0395553e-09 -405.01564 0 448000 -405.01564 -405.01564 -7.5034138e-09 -8.9427684e-10 -8.9876533e-09 -1.2628311e-08 -405.01564 0 448028 -405.01564 -405.01564 5.5178171e-09 8.8851354e-09 8.5374475e-09 -8.6913152e-10 -405.01564 0 Loop time of 16.453 on 1 procs for 781 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.014060466 -405.015636133 -405.015636133 Force two-norm initial, final = 0.792128 1.24084e-11 Force max component initial, final = 0.590931 7.58309e-12 Final line search alpha, max atom move = 1 7.58309e-12 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.403 | 14.403 | 14.403 | 0.0 | 87.54 Neigh | 0.52953 | 0.52953 | 0.52953 | 0.0 | 3.22 Comm | 0.48637 | 0.48637 | 0.48637 | 0.0 | 2.96 Output | 0.00038314 | 0.00038314 | 0.00038314 | 0.0 | 0.00 Modify | 0.022187 | 0.022187 | 0.022187 | 0.0 | 0.13 Other | | 1.012 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43456 ave 43456 max 43456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43456 Ave neighs/atom = 374.621 Neighbor list builds = 77 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 : 448028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448028 -405.06513 -405.06513 -104.74044 387.34094 -243.52556 -458.03668 -405.06513 0 448100 -405.06585 -405.06585 -0.90340431 4.0717614 2.4035028 -9.1854771 -405.06585 0 448200 -405.06586 -405.06586 -1.4493495 -5.044675 -1.4440049 2.1406314 -405.06586 0 448300 -405.06586 -405.06586 0.94263607 -1.0308686 1.9186286 1.9401482 -405.06586 0 448400 -405.06586 -405.06586 -0.0068326983 -0.21895832 0.46099406 -0.26253383 -405.06586 0 448500 -405.06586 -405.06586 0.11995901 0.12275666 0.1265076 0.11061278 -405.06586 0 448600 -405.06586 -405.06586 -0.034661645 0.04195957 -0.088955316 -0.056989189 -405.06586 0 448653 -405.06586 -405.06586 0.08094437 0.015182051 0.12674982 0.10090124 -405.06586 0 Loop time of 13.0851 on 1 procs for 625 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.065130728 -405.065857898 -405.065857898 Force two-norm initial, final = 0.567725 0.000145442 Force max component initial, final = 0.391031 0.000108215 Final line search alpha, max atom move = 1 0.000108215 Iterations, force evaluations = 625 1250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.455 | 11.455 | 11.455 | 0.0 | 87.54 Neigh | 0.37782 | 0.37782 | 0.37782 | 0.0 | 2.89 Comm | 0.42718 | 0.42718 | 0.42718 | 0.0 | 3.26 Output | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.00 Modify | 0.02182 | 0.02182 | 0.02182 | 0.0 | 0.17 Other | | 0.8029 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43442 ave 43442 max 43442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43442 Ave neighs/atom = 374.5 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 : 448653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 448653 -405.08226 -405.08226 -12.315953 289.19943 -185.96957 -140.17772 -405.08226 0 448700 -405.08238 -405.08238 -5.1594101 -16.685677 3.7994211 -2.5919745 -405.08238 0 448800 -405.08238 -405.08238 -0.57072537 2.7517951 0.46324737 -4.9272185 -405.08238 0 448900 -405.08238 -405.08238 2.4819558 1.8154414 1.0156082 4.6148178 -405.08238 0 449000 -405.08238 -405.08238 0.90052025 -0.29319195 -0.23042224 3.225175 -405.08238 0 449100 -405.08238 -405.08238 0.53356535 0.53663032 0.34218105 0.72188467 -405.08238 0 449200 -405.08238 -405.08238 -0.0012915447 0.014710107 -0.014417866 -0.0041668751 -405.08238 0 449300 -405.08238 -405.08238 -0.010746018 0.0031447233 -0.040663908 0.0052811299 -405.08238 0 449400 -405.08238 -405.08238 -4.1905467e-06 -6.0771078e-06 -2.720301e-06 -3.7742314e-06 -405.08238 0 449500 -405.08238 -405.08238 -5.4037337e-09 -1.0812256e-08 -3.957472e-09 -1.4414735e-09 -405.08238 0 449570 -405.08238 -405.08238 -2.6775474e-09 -4.6386559e-10 -6.3288899e-10 -6.9358876e-09 -405.08238 0 Loop time of 18.6765 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 = -405.082255803 -405.082380578 -405.082380578 Force two-norm initial, final = 0.320756 1.25522e-11 Force max component initial, final = 0.246872 5.921e-12 Final line search alpha, max atom move = 1 5.921e-12 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.867 | 16.867 | 16.867 | 0.0 | 90.31 Neigh | 0.22576 | 0.22576 | 0.22576 | 0.0 | 1.21 Comm | 0.45513 | 0.45513 | 0.45513 | 0.0 | 2.44 Output | 0.00045848 | 0.00045848 | 0.00045848 | 0.0 | 0.00 Modify | 0.0020585 | 0.0020585 | 0.0020585 | 0.0 | 0.01 Other | | 1.126 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43390 ave 43390 max 43390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43390 Ave neighs/atom = 374.052 Neighbor list builds = 24 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 449570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 449570 -405.06085 -405.06085 51.888044 101.20151 -146.52538 200.988 -405.06085 0 449600 -405.06099 -405.06099 -1.0744513 2.4972476 -3.5889942 -2.1316074 -405.06099 0 449700 -405.061 -405.061 5.6911026 7.7785201 4.5150308 4.779757 -405.061 0 449800 -405.061 -405.061 -1.6994386 -2.6073438 -3.7081073 1.2171352 -405.061 0 449900 -405.061 -405.061 -0.33258703 0.085555304 -0.4640384 -0.619278 -405.061 0 450000 -405.061 -405.061 -0.095817402 0.57453135 0.21774413 -1.0797277 -405.061 0 450100 -405.061 -405.061 0.010400109 0.084475958 -0.26487464 0.21159901 -405.061 0 450200 -405.061 -405.061 0.10284417 0.065943563 -0.14278819 0.38537715 -405.061 0 450300 -405.061 -405.061 -0.01254615 0.010640534 0.06692615 -0.11520513 -405.061 0 450400 -405.061 -405.061 0.00063187289 0.0088080442 -0.0025909967 -0.0043214289 -405.061 0 450500 -405.061 -405.061 0.0023230301 0.00098015365 0.0029355542 0.0030533825 -405.061 0 450514 -405.061 -405.061 0.00015093019 0.00062603945 -0.0028433612 0.0026701124 -405.061 0 Loop time of 19.4724 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 = -405.060845517 -405.061000449 -405.061000449 Force two-norm initial, final = 0.237516 3.79606e-06 Force max component initial, final = 0.17157 2.42745e-06 Final line search alpha, max atom move = 1 2.42745e-06 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.778 | 17.778 | 17.778 | 0.0 | 91.30 Neigh | 0.23668 | 0.23668 | 0.23668 | 0.0 | 1.22 Comm | 0.36574 | 0.36574 | 0.36574 | 0.0 | 1.88 Output | 0.00047874 | 0.00047874 | 0.00047874 | 0.0 | 0.00 Modify | 0.022569 | 0.022569 | 0.022569 | 0.0 | 0.12 Other | | 1.068 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43386 ave 43386 max 43386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43386 Ave neighs/atom = 374.017 Neighbor list builds = 44 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 450514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 450514 -405.00118 -405.00118 110.69779 -75.417032 -117.72499 525.2354 -405.00118 0 450600 -405.00209 -405.00209 17.783686 26.671559 40.32587 -13.64637 -405.00209 0 450700 -405.00211 -405.00211 -2.7399599 -3.0060093 0.21280001 -5.4266705 -405.00211 0 450800 -405.00211 -405.00211 3.2124976 3.0168412 3.864551 2.7561006 -405.00211 0 450900 -405.00211 -405.00211 -0.47544271 -1.2070251 -0.34679003 0.127487 -405.00211 0 451000 -405.00211 -405.00211 0.00012618722 0.0064319343 -0.006928265 0.00087489241 -405.00211 0 451100 -405.00211 -405.00211 0.013422893 0.0066364892 0.0039173213 0.029714869 -405.00211 0 451200 -405.00211 -405.00211 0.00076466497 0.00052390549 0.0007949303 0.00097515913 -405.00211 0 451300 -405.00211 -405.00211 -1.7598624e-08 -4.1713889e-09 -1.5047912e-08 -3.3576572e-08 -405.00211 0 451400 -405.00211 -405.00211 -2.1023458e-08 -1.2355259e-08 -3.1379624e-08 -1.9335492e-08 -405.00211 0 451427 -405.00211 -405.00211 -1.4892486e-08 -1.2975823e-08 -1.5199281e-08 -1.6502354e-08 -405.00211 0 Loop time of 19.0644 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 = -405.001181948 -405.002110372 -405.002110372 Force two-norm initial, final = 0.489306 2.52561e-11 Force max component initial, final = 0.448375 1.40861e-11 Final line search alpha, max atom move = 1 1.40861e-11 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.676 | 16.676 | 16.676 | 0.0 | 87.47 Neigh | 0.68895 | 0.68895 | 0.68895 | 0.0 | 3.61 Comm | 0.51378 | 0.51378 | 0.51378 | 0.0 | 2.69 Output | 0.00043535 | 0.00043535 | 0.00043535 | 0.0 | 0.00 Modify | 0.0021005 | 0.0021005 | 0.0021005 | 0.0 | 0.01 Other | | 1.183 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 451427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 451427 -404.90826 -404.90826 177.48539 -242.50289 -67.647434 842.6065 -404.90826 0 451500 -404.91042 -404.91042 -0.24796428 -0.44801353 6.9315345 -7.2274138 -404.91042 0 451600 -404.91046 -404.91046 -0.12703567 -15.456228 -2.3204997 17.395621 -404.91046 0 451700 -404.91047 -404.91047 -2.953401 -3.4887049 0.69707278 -6.0685709 -404.91047 0 451800 -404.91047 -404.91047 0.65948511 1.3359205 0.33430518 0.30822966 -404.91047 0 451900 -404.91047 -404.91047 -0.17947367 0.13101666 -0.054001765 -0.61543591 -404.91047 0 452000 -404.91047 -404.91047 -0.029455297 -0.080425593 -0.001874327 -0.0060659717 -404.91047 0 452100 -404.91047 -404.91047 0.032339497 0.0048302994 -0.0026473816 0.094835572 -404.91047 0 452200 -404.91047 -404.91047 0.00010212704 9.9303919e-05 0.00010060927 0.00010646793 -404.91047 0 452244 -404.91047 -404.91047 2.8157511e-08 4.6754797e-08 -1.7535024e-07 2.1306798e-07 -404.91047 0 Loop time of 17.3539 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 = -404.908264264 -404.910468722 -404.910468722 Force two-norm initial, final = 0.788975 4.85454e-10 Force max component initial, final = 0.719368 1.81879e-10 Final line search alpha, max atom move = 1 1.81879e-10 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.042 | 15.042 | 15.042 | 0.0 | 86.68 Neigh | 0.69846 | 0.69846 | 0.69846 | 0.0 | 4.02 Comm | 0.40251 | 0.40251 | 0.40251 | 0.0 | 2.32 Output | 0.00038242 | 0.00038242 | 0.00038242 | 0.0 | 0.00 Modify | 0.0018609 | 0.0018609 | 0.0018609 | 0.0 | 0.01 Other | | 1.209 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43406 ave 43406 max 43406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43406 Ave neighs/atom = 374.19 Neighbor list builds = 102 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 452244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 452244 -404.7908 -404.7908 223.00962 -393.87026 -26.228057 1089.1272 -404.7908 0 452300 -404.79425 -404.79425 -34.347629 -44.194534 -22.270204 -36.578149 -404.79425 0 452400 -404.79433 -404.79433 9.9031634 1.4443238 11.96386 16.301307 -404.79433 0 452500 -404.79434 -404.79434 0.70026755 0.27936487 3.2009735 -1.3795357 -404.79434 0 452600 -404.79434 -404.79434 -0.31819583 -0.03395116 -0.28465565 -0.63598067 -404.79434 0 452700 -404.79434 -404.79434 -1.2056404 0.43332913 -2.4180427 -1.6322078 -404.79434 0 452800 -404.79434 -404.79434 -1.317975 -1.3650764 -0.18769408 -2.4011544 -404.79434 0 452900 -404.79434 -404.79434 -0.10482985 -0.063704174 -0.13025642 -0.12052897 -404.79434 0 453000 -404.79434 -404.79434 0.039562657 -0.074484029 0.031939921 0.16123208 -404.79434 0 453100 -404.79434 -404.79434 0.00031871305 0.00073614495 0.00027841276 -5.8418553e-05 -404.79434 0 453200 -404.79434 -404.79434 -3.0440732e-06 4.0098876e-05 7.229096e-05 -0.00012152206 -404.79434 0 453300 -404.79434 -404.79434 -1.3546466e-08 -2.7465456e-08 1.117182e-08 -2.4345761e-08 -404.79434 0 453400 -404.79434 -404.79434 1.4026701e-08 3.6004466e-08 -1.5426208e-08 2.1501846e-08 -404.79434 0 453454 -404.79434 -404.79434 4.1171826e-09 3.1852987e-09 7.6354804e-09 1.5307688e-09 -404.79434 0 Loop time of 25.493 on 1 procs for 1210 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.790799511 -404.794341163 -404.794341163 Force two-norm initial, final = 1.03655 9.08926e-12 Force max component initial, final = 0.929973 6.52053e-12 Final line search alpha, max atom move = 1 6.52053e-12 Iterations, force evaluations = 1210 2420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.66 | 21.66 | 21.66 | 0.0 | 84.97 Neigh | 1.1141 | 1.1141 | 1.1141 | 0.0 | 4.37 Comm | 0.87242 | 0.87242 | 0.87242 | 0.0 | 3.42 Output | 0.00061965 | 0.00061965 | 0.00061965 | 0.0 | 0.00 Modify | 0.043473 | 0.043473 | 0.043473 | 0.0 | 0.17 Other | | 1.802 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43415 ave 43415 max 43415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43415 Ave neighs/atom = 374.267 Neighbor list builds = 134 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 453454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 453454 -404.65847 -404.65847 242.57907 -518.78334 -0.66314625 1247.1837 -404.65847 0 453500 -404.66287 -404.66287 -20.840895 6.6554313 -75.181059 6.0029438 -404.66287 0 453600 -404.66304 -404.66304 -4.9110783 -13.750715 -4.5324099 3.5498901 -404.66304 0 453700 -404.66305 -404.66305 -2.7893752 -5.4385755 -3.7258163 0.79626618 -404.66305 0 453800 -404.66305 -404.66305 0.91726559 -0.73270202 1.2720709 2.2124279 -404.66305 0 453900 -404.66305 -404.66305 -0.13874925 0.50868075 -1.0658681 0.14093962 -404.66305 0 454000 -404.66305 -404.66305 -0.31754457 0.054559366 0.10035613 -1.1075492 -404.66305 0 454100 -404.66305 -404.66305 -0.28614965 -0.016802579 -0.0052690654 -0.83637732 -404.66305 0 454160 -404.66305 -404.66305 -0.034742315 -0.056085941 -0.057170845 0.0090298425 -404.66305 0 Loop time of 14.8685 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 = -404.658470479 -404.663049002 -404.663049002 Force two-norm initial, final = 1.20618 9.68893e-05 Force max component initial, final = 1.06512 4.88318e-05 Final line search alpha, max atom move = 1 4.88318e-05 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.741 | 12.741 | 12.741 | 0.0 | 85.69 Neigh | 0.55096 | 0.55096 | 0.55096 | 0.0 | 3.71 Comm | 0.48473 | 0.48473 | 0.48473 | 0.0 | 3.26 Output | 0.00035954 | 0.00035954 | 0.00035954 | 0.0 | 0.00 Modify | 0.0016382 | 0.0016382 | 0.0016382 | 0.0 | 0.01 Other | | 1.09 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43395 ave 43395 max 43395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43395 Ave neighs/atom = 374.095 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 454160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 454160 -404.52129 -404.52129 264.5063 -557.52303 30.241332 1320.8006 -404.52129 0 454200 -404.526 -404.526 -6.1080253 10.913602 -29.897527 0.65984957 -404.526 0 454300 -404.5262 -404.5262 -12.668318 -12.507909 -9.8015516 -15.695494 -404.5262 0 454400 -404.52622 -404.52622 5.4396262 4.3524228 10.01725 1.9492063 -404.52622 0 454500 -404.52622 -404.52622 -0.69712114 5.8624663 -4.6821886 -3.271641 -404.52622 0 454600 -404.52622 -404.52622 1.6555286 3.3097921 0.0484748 1.608319 -404.52622 0 454700 -404.52622 -404.52622 0.15092756 0.16944924 0.071868946 0.2114645 -404.52622 0 454800 -404.52622 -404.52622 0.17633104 -0.61988983 0.56669748 0.58218546 -404.52622 0 454900 -404.52622 -404.52622 1.5332502 2.4969994 0.48971984 1.6130315 -404.52622 0 455000 -404.52622 -404.52622 -0.028559783 -0.052228205 -0.04634281 0.012891665 -404.52622 0 455100 -404.52622 -404.52622 -0.00045204054 0.013902131 -0.014863357 -0.0003948963 -404.52622 0 455200 -404.52622 -404.52622 -4.349186e-07 1.4000541e-05 1.6611746e-05 -3.1917042e-05 -404.52622 0 455300 -404.52622 -404.52622 6.7591416e-08 7.396659e-08 1.5504214e-08 1.1330344e-07 -404.52622 0 455400 -404.52622 -404.52622 -5.7260698e-08 -1.5363796e-08 -5.5741815e-08 -1.0067648e-07 -404.52622 0 455418 -404.52622 -404.52622 -4.5539873e-09 -7.9631726e-09 -3.8125082e-09 -1.8862811e-09 -404.52622 0 Loop time of 27.1831 on 1 procs for 1258 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.521292593 -404.526219999 -404.526219999 Force two-norm initial, final = 1.27956 1.09424e-11 Force max component initial, final = 1.12824 6.80559e-12 Final line search alpha, max atom move = 1 6.80559e-12 Iterations, force evaluations = 1258 2516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.939 | 22.939 | 22.939 | 0.0 | 84.39 Neigh | 1.7129 | 1.7129 | 1.7129 | 0.0 | 6.30 Comm | 0.79687 | 0.79687 | 0.79687 | 0.0 | 2.93 Output | 0.00063252 | 0.00063252 | 0.00063252 | 0.0 | 0.00 Modify | 0.023284 | 0.023284 | 0.023284 | 0.0 | 0.09 Other | | 1.71 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43342 ave 43342 max 43342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43342 Ave neighs/atom = 373.638 Neighbor list builds = 215 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 : 455418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 455418 -404.38743 -404.38743 267.18196 -582.35166 48.793668 1335.1039 -404.38743 0 455500 -404.39214 -404.39214 37.599247 132.25753 -40.77294 21.313148 -404.39214 0 455600 -404.39221 -404.39221 -3.854556 7.9936877 -12.734646 -6.8227099 -404.39221 0 455700 -404.39222 -404.39222 -2.1974056 -4.1103628 -1.5398516 -0.94200237 -404.39222 0 455800 -404.39222 -404.39222 0.28860064 0.51023108 -0.53255744 0.88812829 -404.39222 0 455900 -404.39222 -404.39222 -0.038574122 0.31574222 0.14242433 -0.57388892 -404.39222 0 456000 -404.39222 -404.39222 -0.47232813 -0.31302481 -0.32118533 -0.78277424 -404.39222 0 456100 -404.39222 -404.39222 -0.24362452 0.044905568 0.01738604 -0.79316517 -404.39222 0 456200 -404.39222 -404.39222 -0.073496981 -0.0064390102 0.043046619 -0.25709855 -404.39222 0 456291 -404.39222 -404.39222 -0.042886413 0.01108888 -0.099082975 -0.040665144 -404.39222 0 Loop time of 18.5065 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 = -404.387426691 -404.392216804 -404.392216804 Force two-norm initial, final = 1.29738 9.3838e-05 Force max component initial, final = 1.14071 8.46681e-05 Final line search alpha, max atom move = 1 8.46681e-05 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.884 | 15.884 | 15.884 | 0.0 | 85.83 Neigh | 0.96708 | 0.96708 | 0.96708 | 0.0 | 5.23 Comm | 0.41233 | 0.41233 | 0.41233 | 0.0 | 2.23 Output | 0.00038409 | 0.00038409 | 0.00038409 | 0.0 | 0.00 Modify | 0.022301 | 0.022301 | 0.022301 | 0.0 | 0.12 Other | | 1.22 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 Neighbor list builds = 114 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 456291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 456291 -404.26368 -404.26368 250.01977 -553.17906 62.437991 1240.8004 -404.26368 0 456300 -404.26693 -404.26693 -133.39606 64.971357 -116.30709 -348.85244 -404.26693 0 456400 -404.26775 -404.26775 10.380749 19.125358 -19.796322 31.813211 -404.26775 0 456500 -404.26778 -404.26778 0.9018188 -0.55675643 1.0741037 2.1881091 -404.26778 0 456600 -404.26778 -404.26778 0.74532823 1.8088078 1.1080247 -0.68084782 -404.26778 0 456700 -404.26778 -404.26778 -0.23089315 -0.88964817 0.93711717 -0.74014846 -404.26778 0 456800 -404.26778 -404.26778 -0.15287692 -0.39834204 0.61374874 -0.67403745 -404.26778 0 456900 -404.26778 -404.26778 0.0056076923 -0.21166578 0.051993738 0.17649512 -404.26778 0 457000 -404.26778 -404.26778 0.071238506 -0.051938501 -0.041171128 0.30682515 -404.26778 0 457100 -404.26778 -404.26778 0.053807562 0.07365619 0.076127706 0.01163879 -404.26778 0 457200 -404.26778 -404.26778 -0.033103895 -0.01226769 -0.011817599 -0.075226397 -404.26778 0 457300 -404.26778 -404.26778 2.2700995e-06 6.6727046e-06 -6.8420306e-05 6.85579e-05 -404.26778 0 457400 -404.26778 -404.26778 9.0937037e-08 -6.2781404e-07 9.5887442e-07 -5.8249263e-08 -404.26778 0 457500 -404.26778 -404.26778 7.5699514e-08 -1.005717e-08 -1.7847256e-09 2.3894044e-07 -404.26778 0 457505 -404.26778 -404.26778 -1.2174482e-08 -4.2679755e-08 -2.0137098e-08 2.6293406e-08 -404.26778 0 Loop time of 25.2543 on 1 procs for 1214 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.263681465 -404.267780584 -404.267780584 Force two-norm initial, final = 1.21048 5.32424e-11 Force max component initial, final = 1.06039 3.64917e-11 Final line search alpha, max atom move = 1 3.64917e-11 Iterations, force evaluations = 1214 2428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.124 | 22.124 | 22.124 | 0.0 | 87.61 Neigh | 0.86938 | 0.86938 | 0.86938 | 0.0 | 3.44 Comm | 0.6187 | 0.6187 | 0.6187 | 0.0 | 2.45 Output | 0.00065136 | 0.00065136 | 0.00065136 | 0.0 | 0.00 Modify | 0.0027483 | 0.0027483 | 0.0027483 | 0.0 | 0.01 Other | | 1.638 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 Neighbor list builds = 108 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 457505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 457505 -404.1552 -404.1552 221.43516 -495.46689 61.485961 1098.2864 -404.1552 0 457600 -404.15833 -404.15833 6.0788206 -12.090799 24.254289 6.0729722 -404.15833 0 457700 -404.15836 -404.15836 1.3645677 -1.9520065 6.4367095 -0.39100007 -404.15836 0 457800 -404.15836 -404.15836 0.57255604 1.1988692 -0.13526447 0.65406339 -404.15836 0 457900 -404.15836 -404.15836 0.36364158 0.61617544 0.67980276 -0.20505346 -404.15836 0 458000 -404.15836 -404.15836 -0.11374198 -0.1849914 -0.21680136 0.060566806 -404.15836 0 458100 -404.15836 -404.15836 0.11590573 -0.087044807 0.34541948 0.089342507 -404.15836 0 458200 -404.15836 -404.15836 -0.047671857 -0.078638575 -0.11848119 0.054104194 -404.15836 0 458272 -404.15836 -404.15836 0.012844764 -0.040209857 0.021893148 0.056851001 -404.15836 0 Loop time of 15.969 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 = -404.155199781 -404.158363587 -404.158363587 Force two-norm initial, final = 1.07326 7.16154e-05 Force max component initial, final = 0.938821 4.85904e-05 Final line search alpha, max atom move = 1 4.85904e-05 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.831 | 13.831 | 13.831 | 0.0 | 86.61 Neigh | 0.68202 | 0.68202 | 0.68202 | 0.0 | 4.27 Comm | 0.5019 | 0.5019 | 0.5019 | 0.0 | 3.14 Output | 0.0003252 | 0.0003252 | 0.0003252 | 0.0 | 0.00 Modify | 0.0017238 | 0.0017238 | 0.0017238 | 0.0 | 0.01 Other | | 0.9524 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 74 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 458272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 458272 -404.06584 -404.06584 187.22285 -407.28711 54.101679 914.85399 -404.06584 0 458300 -404.06784 -404.06784 62.078449 -86.39519 233.58644 39.044096 -404.06784 0 458400 -404.06799 -404.06799 8.4961318 14.550356 9.6229594 1.3150799 -404.06799 0 458500 -404.068 -404.068 0.28373421 -2.807999 1.2010774 2.4581242 -404.068 0 458600 -404.068 -404.068 1.1312915 -0.95099815 1.6677317 2.677141 -404.068 0 458700 -404.068 -404.068 -0.12002481 -0.15364545 -0.14410537 -0.062323619 -404.068 0 458800 -404.068 -404.068 -0.15463078 -0.053579118 -0.12813249 -0.28218072 -404.068 0 458900 -404.068 -404.068 -0.052186569 -0.041886423 -0.060553394 -0.05411989 -404.068 0 459000 -404.068 -404.068 -1.4553487e-05 -0.00011069379 0.00010337353 -3.6340203e-05 -404.068 0 459044 -404.068 -404.068 -0.00039032318 -0.00037292703 -0.00041785103 -0.00038019147 -404.068 0 Loop time of 16.497 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 = energy tolerance Energy initial, next-to-last, final = -404.065843025 -404.068002774 -404.068002774 Force two-norm initial, final = 0.891793 5.83515e-07 Force max component initial, final = 0.7822 3.57297e-07 Final line search alpha, max atom move = 1 3.57297e-07 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.118 | 14.118 | 14.118 | 0.0 | 85.58 Neigh | 0.91508 | 0.91508 | 0.91508 | 0.0 | 5.55 Comm | 0.54393 | 0.54393 | 0.54393 | 0.0 | 3.30 Output | 0.00044775 | 0.00044775 | 0.00044775 | 0.0 | 0.00 Modify | 0.022143 | 0.022143 | 0.022143 | 0.0 | 0.13 Other | | 0.8978 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 115 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 : 459044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459044 -403.99846 -403.99846 143.14046 -320.13039 51.471226 698.08055 -403.99846 0 459100 -403.99966 -403.99966 -2.9192935 21.157429 -76.875443 46.960134 -403.99966 0 459200 -403.9997 -403.9997 -2.7955048 -0.12000196 -8.693671 0.42715844 -403.9997 0 459300 -403.9997 -403.9997 0.33342019 0.68750269 1.6708299 -1.3580721 -403.9997 0 459400 -403.9997 -403.9997 0.11428993 -0.011332482 0.30513378 0.049068501 -403.9997 0 459500 -403.9997 -403.9997 -0.12275075 -0.58900411 -0.14829308 0.36904493 -403.9997 0 459600 -403.99971 -403.99971 -0.066454312 -0.084817929 -0.089319625 -0.02522538 -403.99971 0 459700 -403.99971 -403.99971 -0.089329239 -0.081755485 -0.040247853 -0.14598438 -403.99971 0 459704 -403.99971 -403.99971 -0.089419719 -0.063966152 -0.066841639 -0.13745136 -403.99971 0 Loop time of 13.7733 on 1 procs for 660 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.998460477 -403.999705022 -403.999705022 Force two-norm initial, final = 0.683751 0.000184422 Force max component initial, final = 0.596967 0.000117535 Final line search alpha, max atom move = 1 0.000117535 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.97 | 11.97 | 11.97 | 0.0 | 86.91 Neigh | 0.558 | 0.558 | 0.558 | 0.0 | 4.05 Comm | 0.41537 | 0.41537 | 0.41537 | 0.0 | 3.02 Output | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 0.00 Modify | 0.021911 | 0.021911 | 0.021911 | 0.0 | 0.16 Other | | 0.8074 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 Neighbor list builds = 64 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 459704 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 459704 -403.95475 -403.95475 95.302513 -204.97614 37.643824 453.23986 -403.95475 0 459800 -403.95527 -403.95527 6.1363812 -18.021824 17.45716 18.973808 -403.95527 0 459900 -403.95528 -403.95528 -1.5472884 -3.6921453 -3.1652409 2.215521 -403.95528 0 460000 -403.95528 -403.95528 0.37308126 -1.2509758 -0.65272884 3.0229484 -403.95528 0 460100 -403.95528 -403.95528 0.21690167 -0.37965598 0.27495865 0.75540234 -403.95528 0 460200 -403.95528 -403.95528 -0.38038657 -0.581611 -0.54760887 -0.011939851 -403.95528 0 460300 -403.95528 -403.95528 -0.19597387 -0.15014206 -0.14693001 -0.29084955 -403.95528 0 460400 -403.95528 -403.95528 0.011074756 0.0072029559 0.024017821 0.0020034894 -403.95528 0 460500 -403.95528 -403.95528 -1.576832e-06 -2.2396857e-06 -1.2114016e-06 -1.2794089e-06 -403.95528 0 460600 -403.95528 -403.95528 1.0214593e-07 3.0585781e-07 1.1538747e-07 -1.148075e-07 -403.95528 0 460691 -403.95528 -403.95528 -6.6617061e-09 -4.0621797e-09 -2.9266057e-09 -1.2996333e-08 -403.95528 0 Loop time of 20.2916 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 = -403.954747135 -403.955281315 -403.955281315 Force two-norm initial, final = 0.443411 1.40029e-11 Force max component initial, final = 0.387643 1.1115e-11 Final line search alpha, max atom move = 1 1.1115e-11 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.049 | 18.049 | 18.049 | 0.0 | 88.95 Neigh | 0.53306 | 0.53306 | 0.53306 | 0.0 | 2.63 Comm | 0.49345 | 0.49345 | 0.49345 | 0.0 | 2.43 Output | 0.00046778 | 0.00046778 | 0.00046778 | 0.0 | 0.00 Modify | 0.002213 | 0.002213 | 0.002213 | 0.0 | 0.01 Other | | 1.213 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 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 : 460691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 460691 -403.93576 -403.93576 54.571978 -75.116276 16.972971 221.85924 -403.93576 0 460700 -403.93585 -403.93585 1.8935045 18.487452 8.2253252 -21.032263 -403.93585 0 460800 -403.93588 -403.93588 -1.647673 -1.7364364 -7.8104718 4.6038891 -403.93588 0 460900 -403.93588 -403.93588 0.8957265 -0.92629859 1.3335383 2.2799398 -403.93588 0 461000 -403.93588 -403.93588 0.090288363 0.27146957 0.27375289 -0.27435737 -403.93588 0 461100 -403.93588 -403.93588 0.041502024 0.049593678 0.03003596 0.044876435 -403.93588 0 461200 -403.93588 -403.93588 0.035028022 -0.031375941 0.04686356 0.089596447 -403.93588 0 461300 -403.93588 -403.93588 -0.0029440168 0.025000078 -0.029620452 -0.0042116765 -403.93588 0 461400 -403.93588 -403.93588 -6.4571324e-07 -2.1086611e-05 -3.6046069e-05 5.519554e-05 -403.93588 0 461500 -403.93588 -403.93588 5.320883e-08 5.2734079e-08 4.9125486e-08 5.7766923e-08 -403.93588 0 461600 -403.93588 -403.93588 1.0675858e-08 7.3064355e-09 2.8079155e-08 -3.3580155e-09 -403.93588 0 461601 -403.93588 -403.93588 -2.1891004e-08 -3.3439822e-08 4.1758089e-10 -3.265077e-08 -403.93588 0 Loop time of 18.4839 on 1 procs for 910 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.935763293 -403.935880477 -403.935880477 Force two-norm initial, final = 0.208394 4.01918e-11 Force max component initial, final = 0.189767 2.86049e-11 Final line search alpha, max atom move = 1 2.86049e-11 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.529 | 16.529 | 16.529 | 0.0 | 89.43 Neigh | 0.19361 | 0.19361 | 0.19361 | 0.0 | 1.05 Comm | 0.52939 | 0.52939 | 0.52939 | 0.0 | 2.86 Output | 0.00045967 | 0.00045967 | 0.00045967 | 0.0 | 0.00 Modify | 0.083601 | 0.083601 | 0.083601 | 0.0 | 0.45 Other | | 1.147 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 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 : 461601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 461601 -403.94178 -403.94178 7.6334397 45.693703 5.188959 -27.982343 -403.94178 0 461700 -403.9418 -403.9418 2.344047 0.86685343 -3.4760321 9.6413196 -403.9418 0 461800 -403.9418 -403.9418 -0.077378376 -0.38278368 0.46381564 -0.31316709 -403.9418 0 461900 -403.9418 -403.9418 0.10097264 -0.14134773 -0.0062042567 0.4504699 -403.9418 0 462000 -403.9418 -403.9418 0.12237787 0.17597956 0.034894127 0.15625992 -403.9418 0 462100 -403.9418 -403.9418 0.010129053 0.016001632 0.01886766 -0.0044821324 -403.9418 0 462200 -403.9418 -403.9418 -0.0083264821 -0.0092388491 -0.0063089975 -0.0094315996 -403.9418 0 462300 -403.9418 -403.9418 0.0020530755 0.0038244196 0.0019725471 0.00036225973 -403.9418 0 462400 -403.9418 -403.9418 -8.5116585e-08 -3.8689897e-08 -5.7951218e-07 3.6285232e-07 -403.9418 0 462407 -403.9418 -403.9418 4.8116269e-08 9.0905946e-08 1.3033166e-07 -7.6888797e-08 -403.9418 0 Loop time of 16.2617 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 = -403.941778894 -403.941804589 -403.941804589 Force two-norm initial, final = 0.0525937 2.00389e-10 Force max component initial, final = 0.039086 1.11485e-10 Final line search alpha, max atom move = 1 1.11485e-10 Iterations, force evaluations = 806 1612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.647 | 14.647 | 14.647 | 0.0 | 90.07 Neigh | 0.16514 | 0.16514 | 0.16514 | 0.0 | 1.02 Comm | 0.46195 | 0.46195 | 0.46195 | 0.0 | 2.84 Output | 0.00038218 | 0.00038218 | 0.00038218 | 0.0 | 0.00 Modify | 0.0018139 | 0.0018139 | 0.0018139 | 0.0 | 0.01 Other | | 0.985 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43308 ave 43308 max 43308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43308 Ave neighs/atom = 373.345 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 : 462407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 462407 -403.97284 -403.97284 -63.833495 138.66163 -18.444484 -311.71763 -403.97284 0 462500 -403.9731 -403.9731 13.975977 14.746226 4.1626053 23.0191 -403.9731 0 462600 -403.9731 -403.9731 -1.7531219 -3.7884397 -0.048649245 -1.4222768 -403.9731 0 462700 -403.9731 -403.9731 -0.91183888 -0.14849509 0.088295914 -2.6753175 -403.9731 0 462800 -403.9731 -403.9731 -0.13230819 -0.399284 0.014002094 -0.011642672 -403.9731 0 462900 -403.9731 -403.9731 -0.20039279 -0.10879198 -0.2069229 -0.28546349 -403.9731 0 463000 -403.9731 -403.9731 -0.10035056 -0.076895142 -0.10883518 -0.11532135 -403.9731 0 463100 -403.9731 -403.9731 0.0086779138 -0.0083966244 0.0040440339 0.030386332 -403.9731 0 463200 -403.9731 -403.9731 -0.0034697282 -0.0039977978 -0.0030691499 -0.0033422369 -403.9731 0 463300 -403.9731 -403.9731 -5.7798614e-07 -5.4586826e-07 -6.0641267e-07 -5.8167747e-07 -403.9731 0 463314 -403.9731 -403.9731 -7.622195e-07 -1.3274672e-06 -1.8811739e-07 -7.7107395e-07 -403.9731 0 Loop time of 18.6253 on 1 procs for 907 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.972835892 -403.973104653 -403.973104653 Force two-norm initial, final = 0.304498 1.55352e-09 Force max component initial, final = 0.266641 1.13538e-09 Final line search alpha, max atom move = 1 1.13538e-09 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.451 | 16.451 | 16.451 | 0.0 | 88.33 Neigh | 0.46334 | 0.46334 | 0.46334 | 0.0 | 2.49 Comm | 0.53664 | 0.53664 | 0.53664 | 0.0 | 2.88 Output | 0.00046921 | 0.00046921 | 0.00046921 | 0.0 | 0.00 Modify | 0.022424 | 0.022424 | 0.022424 | 0.0 | 0.12 Other | | 1.151 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43316 ave 43316 max 43316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43316 Ave neighs/atom = 373.414 Neighbor list builds = 60 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 463314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 463314 -404.02817 -404.02817 -105.24259 257.5606 -28.542862 -544.7455 -404.02817 0 463400 -404.02897 -404.02897 1.8287392 1.9876117 -0.74967971 4.2482856 -404.02897 0 463500 -404.02898 -404.02898 0.58076924 -3.2754491 1.5881744 3.4295824 -404.02898 0 463600 -404.02898 -404.02898 0.15992014 -0.17048894 0.11125784 0.53899153 -404.02898 0 463700 -404.02898 -404.02898 0.064203176 -0.034431193 0.33289246 -0.10585174 -404.02898 0 463800 -404.02898 -404.02898 0.36773532 0.015988199 0.1510979 0.93611986 -404.02898 0 463900 -404.02898 -404.02898 0.31630302 0.037733266 0.084627651 0.82654813 -404.02898 0 464000 -404.02898 -404.02898 0.013151204 0.0075482182 0.02809341 0.0038119839 -404.02898 0 464100 -404.02898 -404.02898 -0.00012081877 -0.00045018998 0.0014255919 -0.0013378582 -404.02898 0 464166 -404.02898 -404.02898 -1.0987924e-07 1.8099973e-07 -1.9577794e-06 1.447142e-06 -404.02898 0 Loop time of 17.4173 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 = -404.028170896 -404.028979107 -404.028979107 Force two-norm initial, final = 0.536561 1.04592e-08 Force max component initial, final = 0.465943 1.87316e-09 Final line search alpha, max atom move = 1 1.87316e-09 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.281 | 15.281 | 15.281 | 0.0 | 87.74 Neigh | 0.42047 | 0.42047 | 0.42047 | 0.0 | 2.41 Comm | 0.50989 | 0.50989 | 0.50989 | 0.0 | 2.93 Output | 0.020832 | 0.020832 | 0.020832 | 0.0 | 0.12 Modify | 0.022398 | 0.022398 | 0.022398 | 0.0 | 0.13 Other | | 1.163 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43324 ave 43324 max 43324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43324 Ave neighs/atom = 373.483 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 : 464166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 464166 -404.10632 -404.10632 -148.84043 368.76829 -46.481957 -768.80761 -404.10632 0 464200 -404.10783 -404.10783 91.112851 98.77322 92.690343 81.874989 -404.10783 0 464300 -404.10791 -404.10791 -5.4536719 0.24475654 -26.948134 10.342362 -404.10791 0 464400 -404.10792 -404.10792 -1.7832046 -5.3240056 -2.6170043 2.591396 -404.10792 0 464500 -404.10792 -404.10792 -0.5011388 -0.39787585 0.62816395 -1.7337045 -404.10792 0 464600 -404.10792 -404.10792 -0.8361255 0.017694176 0.19842243 -2.7244931 -404.10792 0 464700 -404.10792 -404.10792 -1.0765387 -0.75492684 -0.53881498 -1.9358742 -404.10792 0 464800 -404.10792 -404.10792 -0.065842975 0.020826592 0.020583654 -0.23893917 -404.10792 0 464900 -404.10792 -404.10792 0.049803186 0.18861694 0.0011250927 -0.040332475 -404.10792 0 465000 -404.10792 -404.10792 0.028354973 0.10112858 -0.14818572 0.13212206 -404.10792 0 465100 -404.10793 -404.10793 -0.22827806 0.12700964 -0.063735758 -0.74810806 -404.10793 0 465200 -404.10793 -404.10793 -0.59102796 -0.63607129 -0.60806084 -0.52895175 -404.10793 0 465300 -404.10793 -404.10793 -0.15093858 0.050672858 0.047953505 -0.55144211 -404.10793 0 465400 -404.10793 -404.10793 -0.14542266 -0.0015056133 -0.0037539482 -0.43100841 -404.10793 0 465500 -404.10793 -404.10793 0.010019543 0.032735324 0.13854833 -0.14122502 -404.10793 0 465600 -404.10793 -404.10793 -0.0131371 -0.026636547 0.029606891 -0.042381643 -404.10793 0 465700 -404.10793 -404.10793 0.01381053 0.0076618403 0.023899382 0.0098703684 -404.10793 0 465800 -404.10793 -404.10793 0.0033434611 0.012515887 -0.0056391335 0.0031536293 -404.10793 0 465845 -404.10793 -404.10793 -0.0016394336 0.0077348037 -3.3135144e-05 -0.012619969 -404.10793 0 Loop time of 34.3295 on 1 procs for 1679 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.106316407 -404.107925977 -404.107925977 Force two-norm initial, final = 0.758801 1.34056e-05 Force max component initial, final = 0.657524 1.07941e-05 Final line search alpha, max atom move = 1 1.07941e-05 Iterations, force evaluations = 1679 3357 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.761 | 30.761 | 30.761 | 0.0 | 89.61 Neigh | 0.76919 | 0.76919 | 0.76919 | 0.0 | 2.24 Comm | 0.75404 | 0.75404 | 0.75404 | 0.0 | 2.20 Output | 0.021165 | 0.021165 | 0.021165 | 0.0 | 0.06 Modify | 0.024202 | 0.024202 | 0.024202 | 0.0 | 0.07 Other | | 2 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43316 ave 43316 max 43316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43316 Ave neighs/atom = 373.414 Neighbor list builds = 96 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 465845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 465845 -404.20527 -404.20527 -206.30205 413.94069 -50.472362 -982.37447 -404.20527 0 465900 -404.20772 -404.20772 37.853035 -23.150424 -44.201509 180.91104 -404.20772 0 466000 -404.20786 -404.20786 -2.2148734 -0.46603535 -4.4941937 -1.6843912 -404.20786 0 466100 -404.20787 -404.20787 -0.15557191 -1.4131241 -0.074771648 1.02118 -404.20787 0 466200 -404.20787 -404.20787 -0.013869039 0.032963406 0.033341507 -0.10791203 -404.20787 0 466300 -404.20787 -404.20787 0.31126854 -0.60619762 -1.0882815 2.6282847 -404.20787 0 466400 -404.20787 -404.20787 0.037262346 0.30832956 0.4602977 -0.65684023 -404.20787 0 466500 -404.20787 -404.20787 0.001210213 0.0041560163 0.14740677 -0.14793214 -404.20787 0 466600 -404.20787 -404.20787 0.021510751 0.0360739 0.036466513 -0.0080081581 -404.20787 0 466700 -404.20787 -404.20787 -0.0041975335 -0.010374584 -0.010403809 0.0081857928 -404.20787 0 466767 -404.20787 -404.20787 0.00061811022 -0.0060609516 -0.0030959666 0.011011249 -404.20787 0 Loop time of 19.3883 on 1 procs for 922 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -404.205272115 -404.207867579 -404.207867579 Force two-norm initial, final = 0.94853 1.26611e-05 Force max component initial, final = 0.840056 9.41694e-06 Final line search alpha, max atom move = 0.5 4.70847e-06 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.735 | 16.735 | 16.735 | 0.0 | 86.32 Neigh | 0.87522 | 0.87522 | 0.87522 | 0.0 | 4.51 Comm | 0.43673 | 0.43673 | 0.43673 | 0.0 | 2.25 Output | 0.020785 | 0.020785 | 0.020785 | 0.0 | 0.11 Modify | 0.0021243 | 0.0021243 | 0.0021243 | 0.0 | 0.01 Other | | 1.318 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43324 ave 43324 max 43324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43324 Ave neighs/atom = 373.483 Neighbor list builds = 110 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 466767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 466767 -404.3218 -404.3218 -243.92066 474.94361 -69.474584 -1137.231 -404.3218 0 466800 -404.32499 -404.32499 42.395221 69.75907 145.40492 -87.978326 -404.32499 0 466900 -404.32535 -404.32535 -4.0971797 -15.744484 -3.5670636 7.0200087 -404.32535 0 467000 -404.32536 -404.32536 1.3118139 1.8628 0.4036449 1.6689969 -404.32536 0 467100 -404.32536 -404.32536 -0.88068268 -1.370238 -0.11574906 -1.156061 -404.32536 0 467200 -404.32536 -404.32536 0.11318296 -0.15820728 0.170081 0.32767516 -404.32536 0 467300 -404.32536 -404.32536 -0.23450042 0.065391146 0.05088488 -0.81977728 -404.32536 0 467400 -404.32536 -404.32536 -0.24647041 -0.24754444 -0.22880481 -0.26306198 -404.32536 0 467500 -404.32536 -404.32536 -0.032790097 -0.042154353 -0.042244868 -0.01397107 -404.32536 0 467600 -404.32536 -404.32536 -0.021742516 -0.024040366 -0.024105177 -0.017082004 -404.32536 0 467642 -404.32536 -404.32536 0.038449478 0.047438964 0.047664475 0.020244994 -404.32536 0 Loop time of 18.1996 on 1 procs for 875 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.32180253 -404.325359158 -404.325359158 Force two-norm initial, final = 1.09751 6.12126e-05 Force max component initial, final = 0.972249 4.07438e-05 Final line search alpha, max atom move = 1 4.07438e-05 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.941 | 15.941 | 15.941 | 0.0 | 87.59 Neigh | 0.67738 | 0.67738 | 0.67738 | 0.0 | 3.72 Comm | 0.45482 | 0.45482 | 0.45482 | 0.0 | 2.50 Output | 0.000422 | 0.000422 | 0.000422 | 0.0 | 0.00 Modify | 0.0019653 | 0.0019653 | 0.0019653 | 0.0 | 0.01 Other | | 1.124 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43372 ave 43372 max 43372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43372 Ave neighs/atom = 373.897 Neighbor list builds = 77 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 : 467642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 467642 -404.45131 -404.45131 -238.08538 542.24018 -41.301143 -1215.1952 -404.45131 0 467700 -404.45533 -404.45533 74.453275 54.574085 70.179396 98.606344 -404.45533 0 467800 -404.45555 -404.45555 -15.631229 -20.659341 -22.233539 -4.0008073 -404.45555 0 467900 -404.45557 -404.45557 0.38804143 -4.3780809 -0.76058942 6.3027946 -404.45557 0 468000 -404.45557 -404.45557 -2.8037684 0.45565215 -2.1062249 -6.7607326 -404.45557 0 468100 -404.45557 -404.45557 -1.4155251 0.92446987 -2.5657432 -2.6053019 -404.45557 0 468200 -404.45557 -404.45557 0.77001666 0.95478947 0.36323295 0.99202757 -404.45557 0 468300 -404.45557 -404.45557 -0.56124253 -0.69459806 -0.6852498 -0.30387973 -404.45557 0 468400 -404.45557 -404.45557 0.18930887 0.33782043 0.35929863 -0.12919244 -404.45557 0 468500 -404.45557 -404.45557 0.17542653 0.25644716 0.31764384 -0.047811412 -404.45557 0 468600 -404.45557 -404.45557 0.060742721 0.33477316 0.29502031 -0.44756531 -404.45557 0 468700 -404.45557 -404.45557 -0.011180568 -0.044304297 0.048809914 -0.038047321 -404.45557 0 468800 -404.45557 -404.45557 0.0018341673 0.07250126 0.051906621 -0.11890538 -404.45557 0 468900 -404.45557 -404.45557 0.0044284425 0.0044311699 0.008399255 0.00045490261 -404.45557 0 469000 -404.45557 -404.45557 -5.6511867e-06 0.00013159521 -5.9273301e-05 -8.9275467e-05 -404.45557 0 469100 -404.45557 -404.45557 2.1831142e-08 2.9297383e-08 2.7076647e-08 9.1193972e-09 -404.45557 0 469155 -404.45557 -404.45557 -4.3201336e-09 -3.5736531e-09 7.2774719e-10 -1.0114495e-08 -404.45557 0 Loop time of 31.4457 on 1 procs for 1513 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.451314914 -404.455570345 -404.455570345 Force two-norm initial, final = 1.18488 1.42177e-11 Force max component initial, final = 1.03866 8.64653e-12 Final line search alpha, max atom move = 1 8.64653e-12 Iterations, force evaluations = 1513 3026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.597 | 27.597 | 27.597 | 0.0 | 87.76 Neigh | 0.9474 | 0.9474 | 0.9474 | 0.0 | 3.01 Comm | 0.71545 | 0.71545 | 0.71545 | 0.0 | 2.28 Output | 0.00074697 | 0.00074697 | 0.00074697 | 0.0 | 0.00 Modify | 0.0034587 | 0.0034587 | 0.0034587 | 0.0 | 0.01 Other | | 2.182 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43396 ave 43396 max 43396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43396 Ave neighs/atom = 374.103 Neighbor list builds = 136 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 469155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469155 -404.58756 -404.58756 -254.00184 539.27311 -30.561291 -1270.7173 -404.58756 0 469200 -404.59189 -404.59189 65.471439 132.76603 -19.013684 82.661969 -404.59189 0 469300 -404.59226 -404.59226 -2.1730023 -0.25729146 -0.69563786 -5.5660777 -404.59226 0 469400 -404.59227 -404.59227 1.2439645 0.32934182 2.8053631 0.59718874 -404.59227 0 469500 -404.59227 -404.59227 2.3328163 0.047556188 2.5088886 4.4420041 -404.59227 0 469600 -404.59227 -404.59227 -0.022674618 0.075242589 -0.15323479 0.0099683501 -404.59227 0 469700 -404.59227 -404.59227 -0.079616692 -0.011222214 -0.15699832 -0.070629542 -404.59227 0 469726 -404.59227 -404.59227 -0.00052148195 0.089716502 -0.082249491 -0.0090314565 -404.59227 0 Loop time of 12.1451 on 1 procs for 571 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.587555342 -404.592269668 -404.592269668 Force two-norm initial, final = 1.22933 0.000118163 Force max component initial, final = 1.08586 7.66256e-05 Final line search alpha, max atom move = 1 7.66256e-05 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.4 | 10.4 | 10.4 | 0.0 | 85.63 Neigh | 0.62116 | 0.62116 | 0.62116 | 0.0 | 5.11 Comm | 0.47903 | 0.47903 | 0.47903 | 0.0 | 3.94 Output | 0.00026846 | 0.00026846 | 0.00026846 | 0.0 | 0.00 Modify | 0.0012598 | 0.0012598 | 0.0012598 | 0.0 | 0.01 Other | | 0.6435 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43448 ave 43448 max 43448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43448 Ave neighs/atom = 374.552 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 : 469726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 469726 -404.72342 -404.72342 -254.15209 498.995 -22.250919 -1239.2004 -404.72342 0 469800 -404.72789 -404.72789 5.2511395 -28.386619 2.4012085 41.738829 -404.72789 0 469900 -404.72804 -404.72804 16.039473 25.638844 20.576752 1.9028252 -404.72804 0 470000 -404.72805 -404.72805 2.8916253 2.7252566 3.2420074 2.707612 -404.72805 0 470100 -404.72805 -404.72805 3.6278581 1.448956 3.4399224 5.9946959 -404.72805 0 470200 -404.72805 -404.72805 1.0909479 0.31905152 0.84982265 2.1039695 -404.72805 0 470300 -404.72805 -404.72805 -0.060879275 -0.054319625 -0.027520422 -0.10079778 -404.72805 0 470400 -404.72805 -404.72805 -0.0016452602 0.0041325852 -0.042895765 0.033827399 -404.72805 0 470500 -404.72805 -404.72805 -0.022409612 -0.029618277 -0.013543813 -0.024066746 -404.72805 0 470600 -404.72805 -404.72805 -7.5976506e-09 -2.8254534e-06 -3.8148434e-06 6.6175038e-06 -404.72805 0 470700 -404.72805 -404.72805 1.7124656e-09 -3.2596561e-09 8.529619e-09 -1.3256628e-10 -404.72805 0 470761 -404.72805 -404.72805 -3.7995401e-09 2.1073045e-09 -9.9076063e-10 -1.2515164e-08 -404.72805 0 Loop time of 22.0481 on 1 procs for 1035 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.723415186 -404.728052098 -404.728052098 Force two-norm initial, final = 1.19129 1.11203e-11 Force max component initial, final = 1.05867 1.06939e-11 Final line search alpha, max atom move = 1 1.06939e-11 Iterations, force evaluations = 1035 2070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.002 | 19.002 | 19.002 | 0.0 | 86.19 Neigh | 1.3026 | 1.3026 | 1.3026 | 0.0 | 5.91 Comm | 0.59732 | 0.59732 | 0.59732 | 0.0 | 2.71 Output | 0.0004642 | 0.0004642 | 0.0004642 | 0.0 | 0.00 Modify | 0.0023303 | 0.0023303 | 0.0023303 | 0.0 | 0.01 Other | | 1.143 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7236 ave 7236 max 7236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43444 ave 43444 max 43444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43444 Ave neighs/atom = 374.517 Neighbor list builds = 158 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 : 470761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 470761 -404.84986 -404.84986 -241.36976 427.68348 -3.5603375 -1148.2324 -404.84986 0 470800 -404.85349 -404.85349 -38.241992 -35.514193 -47.236674 -31.975109 -404.85349 0 470900 -404.85387 -404.85387 2.6984995 1.6673812 9.8091099 -3.3809925 -404.85387 0 471000 -404.85387 -404.85387 -1.3405316 -0.67642742 -4.1734683 0.82830084 -404.85387 0 471100 -404.85387 -404.85387 0.80268458 1.3575425 1.4361152 -0.38560402 -404.85387 0 471200 -404.85387 -404.85387 -0.1276745 -0.20554675 -0.36094424 0.18346749 -404.85387 0 471300 -404.85387 -404.85387 -0.029657439 -0.012029603 -0.097786816 0.020844101 -404.85387 0 471400 -404.85387 -404.85387 -0.09395097 0.011274836 -0.09189391 -0.20123384 -404.85387 0 471500 -404.85387 -404.85387 0.00074523875 0.0036679856 -0.0061049653 0.004672696 -404.85387 0 471600 -404.85387 -404.85387 -1.6444971e-06 -5.7265014e-06 2.5711793e-06 -1.7781692e-06 -404.85387 0 471700 -404.85387 -404.85387 6.2967296e-09 1.7554446e-08 8.1645654e-09 -6.8288229e-09 -404.85387 0 471703 -404.85387 -404.85387 5.5026708e-09 1.3889262e-08 6.8003515e-09 -4.1816009e-09 -404.85387 0 Loop time of 19.7057 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 = -404.849864561 -404.853874798 -404.853874798 Force two-norm initial, final = 1.09295 1.92425e-11 Force max component initial, final = 0.980732 1.18577e-11 Final line search alpha, max atom move = 1 1.18577e-11 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.237 | 17.237 | 17.237 | 0.0 | 87.47 Neigh | 0.75523 | 0.75523 | 0.75523 | 0.0 | 3.83 Comm | 0.41634 | 0.41634 | 0.41634 | 0.0 | 2.11 Output | 0.00047374 | 0.00047374 | 0.00047374 | 0.0 | 0.00 Modify | 0.022447 | 0.022447 | 0.022447 | 0.0 | 0.11 Other | | 1.274 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43416 ave 43416 max 43416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43416 Ave neighs/atom = 374.276 Neighbor list builds = 92 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 471703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 471703 -404.95695 -404.95695 -207.76352 293.95905 32.737301 -949.98691 -404.95695 0 471800 -404.95975 -404.95975 -33.707066 -42.756413 -13.163367 -45.201419 -404.95975 0 471900 -404.95978 -404.95978 0.96736348 -0.068587224 5.9333025 -2.9626248 -404.95978 0 472000 -404.95978 -404.95978 1.4659092 1.7592029 3.8320518 -1.1935271 -404.95978 0 472100 -404.95978 -404.95978 0.49286568 0.38535384 0.5443562 0.54888701 -404.95978 0 472200 -404.95978 -404.95978 -0.034302652 -0.10979776 -0.10301645 0.10990625 -404.95978 0 472300 -404.95978 -404.95978 0.0023695034 -0.035724047 0.027889264 0.014943294 -404.95978 0 472400 -404.95978 -404.95978 0.00044727013 0.022233956 0.0071264317 -0.028018577 -404.95978 0 472500 -404.95978 -404.95978 -9.1414024e-06 0.00015037649 -0.00014550894 -3.229176e-05 -404.95978 0 472574 -404.95978 -404.95978 -2.7687239e-07 -4.4182281e-07 -8.9935381e-08 -2.98859e-07 -404.95978 0 Loop time of 18.2097 on 1 procs for 871 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.956949192 -404.959778937 -404.959778937 Force two-norm initial, final = 0.8903 6.22109e-10 Force max component initial, final = 0.811239 3.77156e-10 Final line search alpha, max atom move = 1 3.77156e-10 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.871 | 15.871 | 15.871 | 0.0 | 87.16 Neigh | 0.78383 | 0.78383 | 0.78383 | 0.0 | 4.30 Comm | 0.3281 | 0.3281 | 0.3281 | 0.0 | 1.80 Output | 0.00044084 | 0.00044084 | 0.00044084 | 0.0 | 0.00 Modify | 0.0019989 | 0.0019989 | 0.0019989 | 0.0 | 0.01 Other | | 1.224 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43412 ave 43412 max 43412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43412 Ave neighs/atom = 374.241 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 : 472574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 472574 -405.03515 -405.03515 -142.43444 169.29807 88.306783 -684.90818 -405.03515 0 472600 -405.03645 -405.03645 48.242841 45.419333 31.231322 68.077869 -405.03645 0 472700 -405.03665 -405.03665 -23.987333 -11.878638 -52.915895 -7.1674641 -405.03665 0 472800 -405.03666 -405.03666 0.68423178 -4.0762221 -2.4663508 8.5952682 -405.03666 0 472900 -405.03666 -405.03666 2.3138124 3.4744994 1.42942 2.0375178 -405.03666 0 473000 -405.03666 -405.03666 -0.29435272 -0.52016663 -0.31562931 -0.047262216 -405.03666 0 473099 -405.03666 -405.03666 -0.0013876768 -0.0041550195 -0.0023152974 0.0023072864 -405.03666 0 Loop time of 11.3333 on 1 procs for 525 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.035149676 -405.036661048 -405.036661048 Force two-norm initial, final = 0.637322 7.43023e-06 Force max component initial, final = 0.584776 3.54668e-06 Final line search alpha, max atom move = 1 3.54668e-06 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.645 | 9.645 | 9.645 | 0.0 | 85.10 Neigh | 0.6919 | 0.6919 | 0.6919 | 0.0 | 6.10 Comm | 0.30465 | 0.30465 | 0.30465 | 0.0 | 2.69 Output | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.00 Modify | 0.0011911 | 0.0011911 | 0.0011911 | 0.0 | 0.01 Other | | 0.6903 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43420 ave 43420 max 43420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43420 Ave neighs/atom = 374.31 Neighbor list builds = 94 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 473099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473099 -405.07753 -405.07753 -80.740725 0.074248027 135.79812 -378.09454 -405.07753 0 473100 -405.07756 -405.07756 64.067321 42.665947 67.301266 82.234748 -405.07756 0 473200 -405.07798 -405.07798 5.9235485 6.0452412 16.959947 -5.2345423 -405.07798 0 473300 -405.078 -405.078 0.40435065 -2.0989533 -2.5394281 5.8514334 -405.078 0 473400 -405.078 -405.078 -1.905467 -3.1875627 -2.6160659 0.087227668 -405.078 0 473500 -405.078 -405.078 -0.76237735 -0.79021911 -0.11581112 -1.3811018 -405.078 0 473600 -405.078 -405.078 -0.12903989 -0.080653221 0.10574269 -0.41220913 -405.078 0 473700 -405.078 -405.078 -0.11561318 0.13185267 -0.12049571 -0.3581965 -405.078 0 473800 -405.078 -405.078 -0.0014321361 -0.026042361 -0.017882443 0.039628396 -405.078 0 473867 -405.078 -405.078 -7.4432525e-06 -4.2376176e-06 -9.7115197e-06 -8.3806201e-06 -405.078 0 Loop time of 16.0429 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 = -405.077528248 -405.077996194 -405.077996194 Force two-norm initial, final = 0.359287 2.35052e-07 Force max component initial, final = 0.322777 5.40048e-08 Final line search alpha, max atom move = 1 5.40048e-08 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.117 | 14.117 | 14.117 | 0.0 | 88.00 Neigh | 0.64172 | 0.64172 | 0.64172 | 0.0 | 4.00 Comm | 0.40356 | 0.40356 | 0.40356 | 0.0 | 2.52 Output | 0.00037789 | 0.00037789 | 0.00037789 | 0.0 | 0.00 Modify | 0.0017524 | 0.0017524 | 0.0017524 | 0.0 | 0.01 Other | | 0.8783 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 Neighbor list builds = 72 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 473867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 473867 -405.08102 -405.08102 -10.346907 -180.14926 173.90357 -24.795029 -405.08102 0 473900 -405.08106 -405.08106 -9.740915 -1.7179892 -10.444798 -17.059958 -405.08106 0 474000 -405.08106 -405.08106 -1.0102696 -0.31526715 -0.55470157 -2.1608401 -405.08106 0 474100 -405.08106 -405.08106 1.3058892 -1.9338865 4.9564656 0.89508844 -405.08106 0 474200 -405.08106 -405.08106 0.39271656 0.9209029 0.67146693 -0.41422015 -405.08106 0 474300 -405.08106 -405.08106 -0.0012778953 0.26325963 -0.1899835 -0.077109813 -405.08106 0 474400 -405.08106 -405.08106 -0.12510723 -0.19255969 -0.053304039 -0.12945795 -405.08106 0 474500 -405.08106 -405.08106 0.028464197 -0.0090961436 0.043333478 0.051155257 -405.08106 0 474531 -405.08106 -405.08106 -0.025062603 -0.010314786 -0.02721538 -0.037657642 -405.08106 0 Loop time of 13.3862 on 1 procs for 664 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.081019779 -405.081062876 -405.081062876 Force two-norm initial, final = 0.216555 4.31724e-05 Force max component initial, final = 0.153782 3.21458e-05 Final line search alpha, max atom move = 1 3.21458e-05 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.099 | 12.099 | 12.099 | 0.0 | 90.38 Neigh | 0.098304 | 0.098304 | 0.098304 | 0.0 | 0.73 Comm | 0.44182 | 0.44182 | 0.44182 | 0.0 | 3.30 Output | 0.00035524 | 0.00035524 | 0.00035524 | 0.0 | 0.00 Modify | 0.021948 | 0.021948 | 0.021948 | 0.0 | 0.16 Other | | 0.725 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 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 : 474531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 474531 -405.04749 -405.04749 44.99085 -356.72404 213.16511 278.53148 -405.04749 0 474600 -405.04784 -405.04784 6.469084 1.1736164 5.0397679 13.193868 -405.04784 0 474700 -405.04785 -405.04785 -1.6264266 1.0583535 -2.9202925 -3.0173408 -405.04785 0 474800 -405.04785 -405.04785 -0.024662799 0.2275561 0.77244486 -1.0739894 -405.04785 0 474900 -405.04785 -405.04785 -0.14072043 -0.019036954 -0.15175777 -0.25136658 -405.04785 0 475000 -405.04785 -405.04785 -0.023885389 -0.01176248 -0.021099818 -0.038793868 -405.04785 0 475100 -405.04785 -405.04785 -0.087579322 -0.13006124 -0.10656643 -0.026110289 -405.04785 0 475200 -405.04785 -405.04785 -0.025668272 -0.050384352 -0.010729274 -0.01589119 -405.04785 0 475300 -405.04785 -405.04785 0.0067451221 0.092831986 0.0058007995 -0.078397419 -405.04785 0 475400 -405.04785 -405.04785 0.0098412673 0.0029786758 -0.0083557311 0.034900857 -405.04785 0 475459 -405.04785 -405.04785 -0.015925227 0.025611932 -0.045179788 -0.028207825 -405.04785 0 Loop time of 18.8833 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 = -405.047494603 -405.047848612 -405.047848612 Force two-norm initial, final = 0.436504 5.97647e-05 Force max component initial, final = 0.304508 3.85629e-05 Final line search alpha, max atom move = 1 3.85629e-05 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.742 | 16.742 | 16.742 | 0.0 | 88.66 Neigh | 0.30681 | 0.30681 | 0.30681 | 0.0 | 1.62 Comm | 0.57211 | 0.57211 | 0.57211 | 0.0 | 3.03 Output | 0.00042987 | 0.00042987 | 0.00042987 | 0.0 | 0.00 Modify | 0.0021555 | 0.0021555 | 0.0021555 | 0.0 | 0.01 Other | | 1.26 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7200 ave 7200 max 7200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43423 ave 43423 max 43423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43423 Ave neighs/atom = 374.336 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 475459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 475459 -404.98305 -404.98305 121.75587 -470.53006 258.32086 577.47681 -404.98305 0 475500 -404.9841 -404.9841 58.330181 56.73231 66.666786 51.591448 -404.9841 0 475600 -404.98421 -404.98421 3.028796 0.13578449 -9.0772381 18.027842 -404.98421 0 475700 -404.98421 -404.98421 -1.7833009 -1.6325997 0.4993792 -4.2166822 -404.98421 0 475800 -404.98421 -404.98421 -0.66882712 -0.92450227 -1.0164967 -0.065482426 -404.98421 0 475900 -404.98421 -404.98421 -0.1235988 0.019610161 0.16905257 -0.55945912 -404.98421 0 476000 -404.98421 -404.98421 -0.013637374 0.12295869 -0.19956666 0.035695845 -404.98421 0 476100 -404.98421 -404.98421 0.017753287 0.020423077 0.02549708 0.0073397034 -404.98421 0 476200 -404.98421 -404.98421 0.00063563192 0.00068969756 0.00054725969 0.00066993851 -404.98421 0 476300 -404.98421 -404.98421 -1.2476059e-08 -1.1540786e-07 2.0855938e-07 -1.305797e-07 -404.98421 0 476400 -404.98421 -404.98421 4.0939626e-08 2.4576116e-08 5.4512231e-08 4.3730532e-08 -404.98421 0 476402 -404.98421 -404.98421 1.8768339e-08 7.0433736e-08 6.5183286e-09 -2.0647049e-08 -404.98421 0 Loop time of 19.6638 on 1 procs for 943 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.983048877 -404.984213647 -404.984213647 Force two-norm initial, final = 0.693919 6.67777e-11 Force max component initial, final = 0.492968 6.01489e-11 Final line search alpha, max atom move = 1 6.01489e-11 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.198 | 17.198 | 17.198 | 0.0 | 87.46 Neigh | 0.8014 | 0.8014 | 0.8014 | 0.0 | 4.08 Comm | 0.47269 | 0.47269 | 0.47269 | 0.0 | 2.40 Output | 0.00046778 | 0.00046778 | 0.00046778 | 0.0 | 0.00 Modify | 0.0022273 | 0.0022273 | 0.0022273 | 0.0 | 0.01 Other | | 1.189 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43392 ave 43392 max 43392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43392 Ave neighs/atom = 374.069 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 : 476402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 476402 -404.89665 -404.89665 174.3892 -560.06778 276.64106 806.59431 -404.89665 0 476500 -404.89865 -404.89865 4.4446099 -25.677973 39.074912 -0.063109824 -404.89865 0 476600 -404.8987 -404.8987 2.2865157 -3.2319016 2.9794864 7.1119621 -404.8987 0 476700 -404.8987 -404.8987 1.5021599 1.7138797 1.2435661 1.5490341 -404.8987 0 476800 -404.8987 -404.8987 -0.25661728 0.11301567 -0.15375749 -0.72911003 -404.8987 0 476900 -404.8987 -404.8987 -0.0057579639 -0.0025685733 -0.031313714 0.016608395 -404.8987 0 477000 -404.8987 -404.8987 0.0071962423 0.029951686 0.0049637436 -0.013326702 -404.8987 0 477100 -404.8987 -404.8987 -0.00583236 -0.0018637153 -0.011104963 -0.0045284017 -404.8987 0 477200 -404.8987 -404.8987 -1.3651223e-05 -1.7171596e-05 -1.6379521e-05 -7.4025525e-06 -404.8987 0 477300 -404.8987 -404.8987 1.691082e-08 -2.6181713e-08 9.277673e-09 6.76365e-08 -404.8987 0 477360 -404.8987 -404.8987 4.6705627e-09 1.8341047e-08 -1.5186585e-09 -2.8107e-09 -404.8987 0 Loop time of 20.1272 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 = -404.896653678 -404.898700093 -404.898700093 Force two-norm initial, final = 0.900205 1.76887e-11 Force max component initial, final = 0.688629 1.56658e-11 Final line search alpha, max atom move = 1 1.56658e-11 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.681 | 17.681 | 17.681 | 0.0 | 87.85 Neigh | 0.75701 | 0.75701 | 0.75701 | 0.0 | 3.76 Comm | 0.53634 | 0.53634 | 0.53634 | 0.0 | 2.66 Output | 0.00042057 | 0.00042057 | 0.00042057 | 0.0 | 0.00 Modify | 0.0022011 | 0.0022011 | 0.0022011 | 0.0 | 0.01 Other | | 1.15 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43391 ave 43391 max 43391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43391 Ave neighs/atom = 374.06 Neighbor list builds = 104 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 : 477360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 477360 -404.82658 -404.82658 139.84264 -5.5191687 -234.22478 659.27186 -404.82658 0 477400 -404.82777 -404.82777 -9.395428 -0.63099346 -26.010291 -1.5449994 -404.82777 0 477500 -404.82785 -404.82785 -9.957363 6.8522542 -27.415203 -9.3091405 -404.82785 0 477600 -404.82786 -404.82786 -0.16260643 0.34238801 0.14685492 -0.97706223 -404.82786 0 477700 -404.82786 -404.82786 1.7233463 2.7868482 -0.43545879 2.8186495 -404.82786 0 477800 -404.82786 -404.82786 0.067340898 -0.090371926 0.048153048 0.24424157 -404.82786 0 477900 -404.82786 -404.82786 0.01936041 0.039436042 0.040083504 -0.021438315 -404.82786 0 478000 -404.82786 -404.82786 -9.035163e-05 -8.5583498e-05 -9.2462608e-05 -9.3008783e-05 -404.82786 0 478100 -404.82786 -404.82786 -9.9691037e-08 -2.4725494e-08 -1.6053862e-07 -1.13809e-07 -404.82786 0 478198 -404.82786 -404.82786 9.0220006e-09 1.1982522e-08 -8.694712e-09 2.3778192e-08 -404.82786 0 Loop time of 17.5467 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 = -404.82657517 -404.827859207 -404.827859207 Force two-norm initial, final = 0.625415 3.60025e-11 Force max component initial, final = 0.562936 2.03015e-11 Final line search alpha, max atom move = 1 2.03015e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.276 | 15.276 | 15.276 | 0.0 | 87.06 Neigh | 0.71072 | 0.71072 | 0.71072 | 0.0 | 4.05 Comm | 0.48475 | 0.48475 | 0.48475 | 0.0 | 2.76 Output | 0.00039172 | 0.00039172 | 0.00039172 | 0.0 | 0.00 Modify | 0.0019152 | 0.0019152 | 0.0019152 | 0.0 | 0.01 Other | | 1.073 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43407 ave 43407 max 43407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43407 Ave neighs/atom = 374.198 Neighbor list builds = 92 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 478198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478198 -404.71727 -404.71727 204.09121 -620.08074 210.61856 1021.7358 -404.71727 0 478200 -404.71767 -404.71767 294.76232 369.60046 272.64793 242.03857 -404.71767 0 478300 -404.72036 -404.72036 25.970302 0.75975983 53.711266 23.439879 -404.72036 0 478400 -404.72038 -404.72038 0.65048808 -3.7812837 1.7332398 3.9995082 -404.72038 0 478500 -404.72038 -404.72038 1.7194456 3.1813395 2.7582406 -0.78124337 -404.72038 0 478600 -404.72038 -404.72038 0.66245294 0.15869093 0.18250761 1.6461603 -404.72038 0 478700 -404.72038 -404.72038 -0.5168214 -0.18935438 -1.0932343 -0.2678755 -404.72038 0 478800 -404.72038 -404.72038 -0.012194601 0.0071358464 -0.002337951 -0.041381699 -404.72038 0 478900 -404.72038 -404.72038 -1.7412025e-05 0.00042259537 -0.00056705001 9.2218557e-05 -404.72038 0 478990 -404.72038 -404.72038 -3.5244601e-07 -1.9111145e-07 3.7359627e-07 -1.2398228e-06 -404.72038 0 Loop time of 16.5858 on 1 procs for 792 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.717272941 -404.720382452 -404.720382452 Force two-norm initial, final = 1.07532 2.12213e-09 Force max component initial, final = 0.872534 1.05861e-09 Final line search alpha, max atom move = 1 1.05861e-09 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.489 | 14.489 | 14.489 | 0.0 | 87.36 Neigh | 0.61206 | 0.61206 | 0.61206 | 0.0 | 3.69 Comm | 0.51306 | 0.51306 | 0.51306 | 0.0 | 3.09 Output | 0.00036001 | 0.00036001 | 0.00036001 | 0.0 | 0.00 Modify | 0.0017924 | 0.0017924 | 0.0017924 | 0.0 | 0.01 Other | | 0.97 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43366 ave 43366 max 43366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43366 Ave neighs/atom = 373.845 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 : 478990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 478990 -404.60894 -404.60894 204.33848 -625.6889 200.54168 1038.1627 -404.60894 0 479000 -404.61142 -404.61142 -302.70595 -257.91959 -486.95527 -163.243 -404.61142 0 479100 -404.61204 -404.61204 -8.2687692 9.1719663 -34.251565 0.27329142 -404.61204 0 479200 -404.61206 -404.61206 3.2340239 -0.24243674 -4.001806 13.946314 -404.61206 0 479300 -404.61206 -404.61206 -1.0013237 -4.1343667 3.7816088 -2.6512131 -404.61206 0 479400 -404.61206 -404.61206 0.94897538 0.77355457 1.0467684 1.0266031 -404.61206 0 479500 -404.61206 -404.61206 -0.084325163 -0.31217539 -0.17407507 0.23327497 -404.61206 0 479600 -404.61206 -404.61206 -0.71366436 -0.92708495 -0.22049195 -0.99341617 -404.61206 0 479700 -404.61206 -404.61206 -0.00017750498 0.00049710283 -0.000409709 -0.00061990878 -404.61206 0 479800 -404.61206 -404.61206 -8.7652082e-06 -1.0871462e-05 -1.7948904e-05 2.5247411e-06 -404.61206 0 479891 -404.61206 -404.61206 -8.0579379e-09 -6.228326e-08 -4.0663727e-08 7.8773174e-08 -404.61206 0 Loop time of 18.8164 on 1 procs for 901 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.608935252 -404.612060874 -404.612060874 Force two-norm initial, final = 1.08857 9.37934e-11 Force max component initial, final = 0.886716 6.72724e-11 Final line search alpha, max atom move = 1 6.72724e-11 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.316 | 16.316 | 16.316 | 0.0 | 86.71 Neigh | 0.74689 | 0.74689 | 0.74689 | 0.0 | 3.97 Comm | 0.5719 | 0.5719 | 0.5719 | 0.0 | 3.04 Output | 0.00042319 | 0.00042319 | 0.00042319 | 0.0 | 0.00 Modify | 0.022427 | 0.022427 | 0.022427 | 0.0 | 0.12 Other | | 1.159 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 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 : 479891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 479891 -404.50765 -404.50765 201.9753 -574.74041 184.18178 996.48452 -404.50765 0 479900 -404.50962 -404.50962 -47.892433 -375.19908 391.35685 -159.83507 -404.50962 0 480000 -404.51038 -404.51038 -1.0367753 -23.072521 11.263758 8.6984375 -404.51038 0 480100 -404.5104 -404.5104 -4.3492736 -5.7523125 1.4789008 -8.7744091 -404.5104 0 480200 -404.5104 -404.5104 -2.9030852 -5.4296243 -5.6255975 2.3459661 -404.5104 0 480300 -404.5104 -404.5104 0.44340899 -0.29637404 0.38489632 1.2417047 -404.5104 0 480400 -404.5104 -404.5104 -1.8670822 -0.4777412 -2.5612894 -2.5622158 -404.5104 0 480500 -404.5104 -404.5104 -0.0035694641 -0.071075621 -0.0036275235 0.063994753 -404.5104 0 480600 -404.5104 -404.5104 -0.11409087 0.29331111 -0.01923893 -0.6163448 -404.5104 0 480700 -404.5104 -404.5104 0.019976225 0.026698041 -0.0086148955 0.041845529 -404.5104 0 480800 -404.5104 -404.5104 -1.1545391e-05 8.9719929e-05 -0.00075984721 0.0006354911 -404.5104 0 480900 -404.5104 -404.5104 2.3808677e-06 2.3429667e-06 2.1669955e-06 2.6326408e-06 -404.5104 0 481000 -404.5104 -404.5104 9.3299099e-09 -3.8345132e-09 -6.6270171e-09 3.845126e-08 -404.5104 0 481082 -404.5104 -404.5104 -7.46003e-09 -2.6137177e-09 -6.5469318e-09 -1.3219441e-08 -404.5104 0 Loop time of 24.8598 on 1 procs for 1191 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.507649104 -404.510403181 -404.510403181 Force two-norm initial, final = 1.03181 1.47431e-11 Force max component initial, final = 0.851276 1.12916e-11 Final line search alpha, max atom move = 1 1.12916e-11 Iterations, force evaluations = 1191 2382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.985 | 21.985 | 21.985 | 0.0 | 88.44 Neigh | 0.84853 | 0.84853 | 0.84853 | 0.0 | 3.41 Comm | 0.36084 | 0.36084 | 0.36084 | 0.0 | 1.45 Output | 0.00058293 | 0.00058293 | 0.00058293 | 0.0 | 0.00 Modify | 0.023147 | 0.023147 | 0.023147 | 0.0 | 0.09 Other | | 1.642 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43322 ave 43322 max 43322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43322 Ave neighs/atom = 373.466 Neighbor list builds = 114 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 481082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 481082 -404.4192 -404.4192 175.39473 -499.35172 158.21705 867.31886 -404.4192 0 481100 -404.42102 -404.42102 88.847025 -32.025565 80.433963 218.13268 -404.42102 0 481200 -404.42128 -404.42128 -2.9697961 4.9852841 -5.9285381 -7.9661343 -404.42128 0 481300 -404.42129 -404.42129 8.9266754 6.403341 13.240974 7.1357117 -404.42129 0 481400 -404.42129 -404.42129 1.132164 0.2900739 3.2842681 -0.17785004 -404.42129 0 481500 -404.42129 -404.42129 -0.64611297 -3.9380452 0.16487421 1.8348321 -404.42129 0 481600 -404.42129 -404.42129 0.03571082 -0.16526797 0.90985933 -0.6374589 -404.42129 0 481700 -404.42129 -404.42129 -0.12594949 0.0084787519 -0.15109419 -0.23523301 -404.42129 0 481800 -404.42129 -404.42129 -0.10358651 0.15384417 -0.20638054 -0.25822316 -404.42129 0 481900 -404.42129 -404.42129 -0.052155768 -0.022201411 -0.16858994 0.034324045 -404.42129 0 482000 -404.42129 -404.42129 -0.0015517898 -0.0026027481 -0.0020914987 3.8877439e-05 -404.42129 0 482100 -404.42129 -404.42129 -8.0610576e-07 1.1353333e-06 6.3022424e-07 -4.1838748e-06 -404.42129 0 482200 -404.42129 -404.42129 -8.7832632e-08 -3.7399489e-07 6.7689417e-07 -5.6639718e-07 -404.42129 0 482217 -404.42129 -404.42129 1.1859156e-07 1.297917e-07 4.9779227e-08 1.7620377e-07 -404.42129 0 Loop time of 23.2214 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 = energy tolerance Energy initial, next-to-last, final = -404.419196144 -404.421292108 -404.421292108 Force two-norm initial, final = 0.897856 2.13627e-10 Force max component initial, final = 0.741061 1.50555e-10 Final line search alpha, max atom move = 1 1.50555e-10 Iterations, force evaluations = 1135 2270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.53 | 20.53 | 20.53 | 0.0 | 88.41 Neigh | 0.53162 | 0.53162 | 0.53162 | 0.0 | 2.29 Comm | 0.62557 | 0.62557 | 0.62557 | 0.0 | 2.69 Output | 0.00058413 | 0.00058413 | 0.00058413 | 0.0 | 0.00 Modify | 0.018927 | 0.018927 | 0.018927 | 0.0 | 0.08 Other | | 1.515 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43310 ave 43310 max 43310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43310 Ave neighs/atom = 373.362 Neighbor list builds = 74 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 482217 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 482217 -404.3478 -404.3478 142.80278 -399.91064 125.49193 702.82705 -404.3478 0 482300 -404.34914 -404.34914 -3.3019788 -9.594356 -2.1655577 1.8539772 -404.34914 0 482400 -404.34915 -404.34915 0.87189278 0.52022942 2.2282604 -0.1328115 -404.34915 0 482500 -404.34915 -404.34915 1.4204128 0.027320175 0.31446856 3.9194497 -404.34915 0 482600 -404.34915 -404.34915 0.73120147 1.8508843 2.4129221 -2.070202 -404.34915 0 482700 -404.34915 -404.34915 0.45407259 0.56336959 0.60957673 0.18927144 -404.34915 0 482800 -404.34915 -404.34915 0.22481738 -0.039291956 -0.19752417 0.91126826 -404.34915 0 482900 -404.34915 -404.34915 1.8448877 1.6930001 1.6624959 2.1791671 -404.34915 0 483000 -404.34915 -404.34915 -0.049964092 -0.041837118 -0.056968815 -0.051086344 -404.34915 0 483052 -404.34915 -404.34915 -7.198873e-05 -0.00059680526 -0.00040246421 0.00078330328 -404.34915 0 Loop time of 17.143 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 = -404.34779633 -404.34915285 -404.34915285 Force two-norm initial, final = 0.725227 3.97259e-06 Force max component initial, final = 0.60067 1.07373e-06 Final line search alpha, max atom move = 1 1.07373e-06 Iterations, force evaluations = 835 1669 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.455 | 15.455 | 15.455 | 0.0 | 90.15 Neigh | 0.36633 | 0.36633 | 0.36633 | 0.0 | 2.14 Comm | 0.41244 | 0.41244 | 0.41244 | 0.0 | 2.41 Output | 0.00039101 | 0.00039101 | 0.00039101 | 0.0 | 0.00 Modify | 0.001951 | 0.001951 | 0.001951 | 0.0 | 0.01 Other | | 0.9073 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 483052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483052 -404.29647 -404.29647 109.72621 -278.86399 97.677642 510.36498 -404.29647 0 483100 -404.29716 -404.29716 4.0238155 3.9161073 4.1863463 3.9689928 -404.29716 0 483200 -404.29718 -404.29718 -6.881077 -0.70975414 -6.22481 -13.708667 -404.29718 0 483300 -404.29718 -404.29718 1.0510156 0.43486799 2.3611733 0.3570056 -404.29718 0 483400 -404.29718 -404.29718 -0.21953959 -0.48529226 -0.64137813 0.46805162 -404.29718 0 483461 -404.29718 -404.29718 -0.15058745 -0.031255892 0.2302947 -0.65080115 -404.29718 0 Loop time of 8.56437 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 = energy tolerance Energy initial, next-to-last, final = -404.296474674 -404.297181445 -404.297181445 Force two-norm initial, final = 0.522614 0.000612505 Force max component initial, final = 0.436238 0.000556247 Final line search alpha, max atom move = 1 0.000556247 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5335 | 7.5335 | 7.5335 | 0.0 | 87.96 Neigh | 0.32641 | 0.32641 | 0.32641 | 0.0 | 3.81 Comm | 0.13569 | 0.13569 | 0.13569 | 0.0 | 1.58 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.00 Modify | 0.00097537 | 0.00097537 | 0.00097537 | 0.0 | 0.01 Other | | 0.5676 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 483461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 483461 -404.26746 -404.26746 68.14619 -152.15067 54.772992 301.81624 -404.26746 0 483500 -404.26769 -404.26769 8.8225478 -1.8773628 12.614805 15.730202 -404.26769 0 483600 -404.2677 -404.2677 -4.3428804 -4.3204011 -1.3559453 -7.352295 -404.2677 0 483700 -404.2677 -404.2677 1.3658296 2.4432137 3.2968311 -1.6425559 -404.2677 0 483800 -404.2677 -404.2677 -0.40642473 0.093570311 -0.42225248 -0.89059203 -404.2677 0 483900 -404.2677 -404.2677 -0.30992476 -0.41337556 -0.33115363 -0.18524509 -404.2677 0 484000 -404.2677 -404.2677 0.023451308 0.050077061 0.12563398 -0.10535711 -404.2677 0 484045 -404.2677 -404.2677 -0.049074029 -0.0672859 -0.038629547 -0.04130664 -404.2677 0 Loop time of 12.1619 on 1 procs for 584 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.267459933 -404.267699646 -404.267699646 Force two-norm initial, final = 0.30324 0.000104179 Force max component initial, final = 0.258005 5.75258e-05 Final line search alpha, max atom move = 1 5.75258e-05 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.559 | 10.559 | 10.559 | 0.0 | 86.82 Neigh | 0.49641 | 0.49641 | 0.49641 | 0.0 | 4.08 Comm | 0.26968 | 0.26968 | 0.26968 | 0.0 | 2.22 Output | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.00 Modify | 0.0013771 | 0.0013771 | 0.0013771 | 0.0 | 0.01 Other | | 0.8351 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 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 : 484045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 484045 -404.26164 -404.26164 19.166203 -19.742304 14.827475 62.413437 -404.26164 0 484100 -404.26166 -404.26166 -3.1571953 1.1136293 -2.9295394 -7.655676 -404.26166 0 484200 -404.26166 -404.26166 0.69989366 3.4418792 2.2126011 -3.5547993 -404.26166 0 484300 -404.26166 -404.26166 -1.4044946 0.33756242 -0.88082645 -3.6702197 -404.26166 0 484400 -404.26166 -404.26166 0.14989751 0.19834172 0.1723402 0.079010601 -404.26166 0 484500 -404.26166 -404.26166 -0.24605249 -0.3201876 -0.38614316 -0.031826707 -404.26166 0 484600 -404.26166 -404.26166 0.092484261 0.024514552 0.27861879 -0.025680561 -404.26166 0 484700 -404.26166 -404.26166 0.034719073 -0.02734253 -0.025526037 0.15702579 -404.26166 0 484800 -404.26166 -404.26166 0.03914885 0.025340838 0.12309982 -0.030994111 -404.26166 0 484900 -404.26166 -404.26166 -0.0017900129 -0.0013979624 -0.0018814355 -0.0020906408 -404.26166 0 485000 -404.26166 -404.26166 -0.0050719706 -0.012089371 0.0011683733 -0.0042949135 -404.26166 0 485100 -404.26166 -404.26166 0.00023193952 0.0023828311 -0.00094019165 -0.00074682095 -404.26166 0 485200 -404.26166 -404.26166 1.1582049e-07 2.1109793e-07 2.2743975e-08 1.1361955e-07 -404.26166 0 485300 -404.26166 -404.26166 3.4454344e-08 5.4927381e-08 1.6882784e-08 3.1552868e-08 -404.26166 0 485395 -404.26166 -404.26166 6.1895702e-09 1.1391931e-08 2.6239193e-09 4.5528604e-09 -404.26166 0 Loop time of 27.1189 on 1 procs for 1350 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.261637634 -404.261659456 -404.261659456 Force two-norm initial, final = 0.0620222 1.08725e-11 Force max component initial, final = 0.0533569 9.73911e-12 Final line search alpha, max atom move = 1 9.73911e-12 Iterations, force evaluations = 1350 2700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.609 | 24.609 | 24.609 | 0.0 | 90.75 Neigh | 0.22967 | 0.22967 | 0.22967 | 0.0 | 0.85 Comm | 0.4701 | 0.4701 | 0.4701 | 0.0 | 1.73 Output | 0.00065041 | 0.00065041 | 0.00065041 | 0.0 | 0.00 Modify | 0.0030932 | 0.0030932 | 0.0030932 | 0.0 | 0.01 Other | | 1.806 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 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 : 485395 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 485395 -404.27908 -404.27908 -29.494907 98.685397 -27.413908 -159.75621 -404.27908 0 485400 -404.27914 -404.27914 -20.64001 -5.2296508 -48.894102 -7.7962765 -404.27914 0 485500 -404.27917 -404.27917 -1.9709752 5.481624 -5.6114852 -5.7830645 -404.27917 0 485600 -404.27917 -404.27917 -2.0393854 -4.5437624 -1.9638215 0.38942762 -404.27917 0 485700 -404.27917 -404.27917 0.39610774 1.7622494 -0.53145518 -0.042471041 -404.27917 0 485800 -404.27917 -404.27917 0.077886954 -0.069035961 -0.041304914 0.34400174 -404.27917 0 485900 -404.27917 -404.27917 0.050140714 -0.15366308 0.31432125 -0.010236034 -404.27917 0 486000 -404.27917 -404.27917 -0.032375528 -0.077939213 -0.032037168 0.012849797 -404.27917 0 486100 -404.27917 -404.27917 -0.0005782628 -0.0005238622 -0.00073709593 -0.00047383026 -404.27917 0 486200 -404.27917 -404.27917 -0.00023151639 -0.00011359146 -0.00011110345 -0.00046985425 -404.27917 0 486300 -404.27917 -404.27917 -2.3370392e-09 -1.0292283e-10 2.74955e-10 -7.1831497e-09 -404.27917 0 486400 -404.27917 -404.27917 -1.1036802e-08 1.6092663e-09 -1.6175798e-08 -1.8543875e-08 -404.27917 0 486453 -404.27917 -404.27917 -1.5691075e-08 -4.5805808e-09 -2.5354239e-08 -1.7138405e-08 -404.27917 0 Loop time of 21.2894 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 = -404.279078365 -404.279171438 -404.279171438 Force two-norm initial, final = 0.169792 2.67721e-11 Force max component initial, final = 0.136577 2.16753e-11 Final line search alpha, max atom move = 1 2.16753e-11 Iterations, force evaluations = 1058 2119 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.204 | 19.204 | 19.204 | 0.0 | 90.20 Neigh | 0.30306 | 0.30306 | 0.30306 | 0.0 | 1.42 Comm | 0.42667 | 0.42667 | 0.42667 | 0.0 | 2.00 Output | 0.020866 | 0.020866 | 0.020866 | 0.0 | 0.10 Modify | 0.039071 | 0.039071 | 0.039071 | 0.0 | 0.18 Other | | 1.296 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 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 : 486453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 486453 -404.31925 -404.31925 -82.931365 219.85763 -74.244334 -394.40739 -404.31925 0 486500 -404.31967 -404.31967 -5.6146678 2.5774228 -13.478054 -5.943372 -404.31967 0 486600 -404.31969 -404.31969 -0.45183969 0.040483678 -0.50534429 -0.89065847 -404.31969 0 486700 -404.31969 -404.31969 0.28448024 -0.39816739 -0.42339489 1.675003 -404.31969 0 486800 -404.31969 -404.31969 0.50184809 -0.094535215 0.929922 0.6701575 -404.31969 0 486900 -404.31969 -404.31969 -0.009602849 -0.066528744 0.052939556 -0.015219358 -404.31969 0 487000 -404.31969 -404.31969 -0.027451597 -0.021609935 0.003864683 -0.06460954 -404.31969 0 487100 -404.31969 -404.31969 0.016207701 0.015369422 -0.010976901 0.044230583 -404.31969 0 487200 -404.31969 -404.31969 2.6728681e-06 3.8551309e-06 3.3084903e-06 8.5498312e-07 -404.31969 0 487284 -404.31969 -404.31969 7.6981439e-10 -3.5576487e-09 3.2770661e-09 2.5900258e-09 -404.31969 0 Loop time of 17.0025 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 = -404.319253687 -404.319694869 -404.319694869 Force two-norm initial, final = 0.405767 5.73608e-12 Force max component initial, final = 0.337172 3.04088e-12 Final line search alpha, max atom move = 1 3.04088e-12 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.336 | 15.336 | 15.336 | 0.0 | 90.20 Neigh | 0.21242 | 0.21242 | 0.21242 | 0.0 | 1.25 Comm | 0.33737 | 0.33737 | 0.33737 | 0.0 | 1.98 Output | 0.00037336 | 0.00037336 | 0.00037336 | 0.0 | 0.00 Modify | 0.02224 | 0.02224 | 0.02224 | 0.0 | 0.13 Other | | 1.094 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43348 ave 43348 max 43348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43348 Ave neighs/atom = 373.69 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 : 487284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 487284 -404.38072 -404.38072 -105.19018 343.34915 -96.176811 -562.74289 -404.38072 0 487300 -404.38152 -404.38152 -58.350516 -155.92727 -37.473215 18.348937 -404.38152 0 487400 -404.38169 -404.38169 0.19334996 -8.9170888 11.539996 -2.0428574 -404.38169 0 487500 -404.38169 -404.38169 -1.4673483 -5.5966702 0.5279187 0.66670659 -404.38169 0 487600 -404.38169 -404.38169 -0.50194268 -1.2962242 -1.269872 1.0602681 -404.38169 0 487700 -404.38169 -404.38169 0.0067177071 0.53233218 0.30418125 -0.8163603 -404.38169 0 487800 -404.38169 -404.38169 0.52448465 0.76667284 0.80679387 -1.2749914e-05 -404.38169 0 487900 -404.38169 -404.38169 0.68093831 0.8885733 1.0364135 0.11782816 -404.38169 0 488000 -404.38169 -404.38169 -0.0067229147 0.012314633 0.12141518 -0.15389856 -404.38169 0 488082 -404.38169 -404.38169 0.00030744576 -0.0002524088 -0.00035589329 0.0015306394 -404.38169 0 Loop time of 16.8654 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 = -404.380717689 -404.381692949 -404.381692949 Force two-norm initial, final = 0.591724 2.58249e-06 Force max component initial, final = 0.481043 1.30851e-06 Final line search alpha, max atom move = 1 1.30851e-06 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.438 | 14.438 | 14.438 | 0.0 | 85.60 Neigh | 0.8303 | 0.8303 | 0.8303 | 0.0 | 4.92 Comm | 0.41028 | 0.41028 | 0.41028 | 0.0 | 2.43 Output | 0.020778 | 0.020778 | 0.020778 | 0.0 | 0.12 Modify | 0.0018692 | 0.0018692 | 0.0018692 | 0.0 | 0.01 Other | | 1.165 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43348 ave 43348 max 43348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43348 Ave neighs/atom = 373.69 Neighbor list builds = 106 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 488082 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488082 -404.46093 -404.46093 -161.76648 418.03417 -131.36119 -771.97242 -404.46093 0 488100 -404.46234 -404.46234 -30.312048 -30.470534 -57.013715 -3.4518959 -404.46234 0 488200 -404.46262 -404.46262 8.880077 13.670821 -7.1190235 20.088433 -404.46262 0 488300 -404.46263 -404.46263 -0.61463436 -1.5210241 -0.54243259 0.21955366 -404.46263 0 488400 -404.46263 -404.46263 -0.10787337 0.3272055 -1.226765 0.57593938 -404.46263 0 488436 -404.46263 -404.46263 0.11150447 0.024264298 0.065613512 0.24463561 -404.46263 0 Loop time of 7.89891 on 1 procs for 354 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 = -404.460929439 -404.462626521 -404.462626521 Force two-norm initial, final = 0.786867 0.00025022 Force max component initial, final = 0.659827 0.000209094 Final line search alpha, max atom move = 0.125 2.61367e-05 Iterations, force evaluations = 354 711 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.338 | 6.338 | 6.338 | 0.0 | 80.24 Neigh | 0.87144 | 0.87144 | 0.87144 | 0.0 | 11.03 Comm | 0.30702 | 0.30702 | 0.30702 | 0.0 | 3.89 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.00 Modify | 0.00081086 | 0.00081086 | 0.00081086 | 0.0 | 0.01 Other | | 0.3814 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43368 ave 43368 max 43368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43368 Ave neighs/atom = 373.862 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 : 488436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 488436 -404.55635 -404.55635 -176.8091 527.53105 -168.44731 -889.51105 -404.55635 0 488500 -404.55867 -404.55867 21.687363 42.227977 2.6131951 20.220916 -404.55867 0 488600 -404.55872 -404.55872 0.75668968 3.4732507 2.5008752 -3.7040569 -404.55872 0 488700 -404.55872 -404.55872 1.2614522 2.9190687 1.9628843 -1.0975964 -404.55872 0 488800 -404.55872 -404.55872 -0.37867149 -0.50457137 0.28038632 -0.91182943 -404.55872 0 488900 -404.55872 -404.55872 0.052722151 0.063927012 0.051155339 0.043084101 -404.55872 0 489000 -404.55872 -404.55872 -0.24958729 0.017129254 -0.24636791 -0.51952323 -404.55872 0 489076 -404.55872 -404.55872 -0.0084499886 -0.030594659 -0.029279936 0.034524629 -404.55872 0 Loop time of 13.4786 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 = -404.556349223 -404.558719891 -404.558719891 Force two-norm initial, final = 0.928347 4.90812e-05 Force max component initial, final = 0.760105 2.95052e-05 Final line search alpha, max atom move = 1 2.95052e-05 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.704 | 11.704 | 11.704 | 0.0 | 86.84 Neigh | 0.39987 | 0.39987 | 0.39987 | 0.0 | 2.97 Comm | 0.45543 | 0.45543 | 0.45543 | 0.0 | 3.38 Output | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 0.00 Modify | 0.021847 | 0.021847 | 0.021847 | 0.0 | 0.16 Other | | 0.8966 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43396 ave 43396 max 43396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43396 Ave neighs/atom = 374.103 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 489076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489076 -404.66182 -404.66182 -203.24871 563.75642 -191.49195 -982.0106 -404.66182 0 489100 -404.66437 -404.66437 4.3239357 -35.282054 11.240674 37.013187 -404.66437 0 489200 -404.66471 -404.66471 -1.9661219 -9.8289569 26.641959 -22.711368 -404.66471 0 489300 -404.66471 -404.66471 -3.2628552 -2.8053518 -5.3622002 -1.6210136 -404.66471 0 489400 -404.66471 -404.66471 0.43768925 -0.28770923 1.886788 -0.28601098 -404.66471 0 489500 -404.66471 -404.66471 -0.15832688 0.28657758 -0.77867356 0.01711534 -404.66471 0 489600 -404.66471 -404.66471 0.0029330579 0.01622824 -0.084948475 0.077519409 -404.66471 0 489700 -404.66471 -404.66471 -0.20722722 -0.016224961 -0.46338909 -0.1420676 -404.66471 0 489800 -404.66472 -404.66472 -0.00010828958 -0.00031726223 -4.0736302e-05 3.3129788e-05 -404.66472 0 489900 -404.66472 -404.66472 1.297987e-07 2.4258618e-06 -3.0943229e-06 1.0578572e-06 -404.66472 0 489967 -404.66472 -404.66472 1.0912181e-08 -4.0608425e-08 3.2434989e-08 4.090998e-08 -404.66472 0 Loop time of 18.7247 on 1 procs for 891 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.661815444 -404.664715002 -404.664715002 Force two-norm initial, final = 1.01737 7.09898e-11 Force max component initial, final = 0.839 3.4957e-11 Final line search alpha, max atom move = 1 3.4957e-11 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.112 | 16.112 | 16.112 | 0.0 | 86.05 Neigh | 0.79625 | 0.79625 | 0.79625 | 0.0 | 4.25 Comm | 0.54675 | 0.54675 | 0.54675 | 0.0 | 2.92 Output | 0.00045037 | 0.00045037 | 0.00045037 | 0.0 | 0.00 Modify | 0.022434 | 0.022434 | 0.022434 | 0.0 | 0.12 Other | | 1.246 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43420 ave 43420 max 43420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43420 Ave neighs/atom = 374.31 Neighbor list builds = 88 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 : 489967 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 489967 -404.77081 -404.77081 -201.87272 596.90147 -205.66808 -996.85154 -404.77081 0 490000 -404.77361 -404.77361 -72.26264 -106.43611 -25.938319 -84.413493 -404.77361 0 490100 -404.77386 -404.77386 13.859826 1.8027142 21.059643 18.71712 -404.77386 0 490200 -404.77387 -404.77387 1.453251 3.6468564 -2.7778533 3.49075 -404.77387 0 490300 -404.77388 -404.77388 0.90770511 -0.14287918 2.6459568 0.2200377 -404.77388 0 490400 -404.77388 -404.77388 0.077567052 -0.5260304 0.91921104 -0.16047948 -404.77388 0 490500 -404.77388 -404.77388 -0.16846426 0.18410162 0.031827612 -0.72132202 -404.77388 0 490600 -404.77388 -404.77388 -0.036850211 -0.0026759386 -0.033246368 -0.074628326 -404.77388 0 490700 -404.77388 -404.77388 -0.0063042002 0.0091109827 -0.01326757 -0.014756013 -404.77388 0 490800 -404.77388 -404.77388 5.6110446e-05 8.4565024e-05 3.0008232e-05 5.3758083e-05 -404.77388 0 490829 -404.77388 -404.77388 -2.0952752e-05 -0.00010005464 6.2084344e-05 -2.4887956e-05 -404.77388 0 Loop time of 18.1133 on 1 procs for 862 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.770814076 -404.77387555 -404.77387555 Force two-norm initial, final = 1.04486 1.30614e-07 Force max component initial, final = 0.851519 8.54249e-08 Final line search alpha, max atom move = 1 8.54249e-08 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.843 | 15.843 | 15.843 | 0.0 | 87.47 Neigh | 0.71381 | 0.71381 | 0.71381 | 0.0 | 3.94 Comm | 0.39239 | 0.39239 | 0.39239 | 0.0 | 2.17 Output | 0.00041723 | 0.00041723 | 0.00041723 | 0.0 | 0.00 Modify | 0.0020034 | 0.0020034 | 0.0020034 | 0.0 | 0.01 Other | | 1.162 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43440 ave 43440 max 43440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43440 Ave neighs/atom = 374.483 Neighbor list builds = 87 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 490829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 490829 -404.875 -404.875 -197.49054 551.6742 -195.16777 -948.97806 -404.875 0 490900 -404.87767 -404.87767 2.5990055 -20.975909 -59.738039 88.510965 -404.87767 0 491000 -404.87779 -404.87779 -12.460041 -11.755486 -7.4906376 -18.133998 -404.87779 0 491100 -404.87781 -404.87781 5.4180223 3.016954 5.2508237 7.9862891 -404.87781 0 491200 -404.87781 -404.87781 0.20289326 0.17900816 1.0142801 -0.5846085 -404.87781 0 491300 -404.87781 -404.87781 -2.1910579 0.20186289 -1.5718505 -5.203186 -404.87781 0 491400 -404.87781 -404.87781 -0.00077579054 -0.018037619 -0.10532768 0.12103792 -404.87781 0 491500 -404.87781 -404.87781 -0.058103989 -0.043242819 0.096951842 -0.22802099 -404.87781 0 491544 -404.87781 -404.87781 -0.0009280378 -0.019384286 -0.00092125297 0.017521425 -404.87781 0 Loop time of 16.7787 on 1 procs for 715 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.875001504 -404.877811227 -404.877811227 Force two-norm initial, final = 0.987552 2.54795e-05 Force max component initial, final = 0.810472 1.65472e-05 Final line search alpha, max atom move = 1 1.65472e-05 Iterations, force evaluations = 715 1430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.976 | 12.976 | 12.976 | 0.0 | 77.34 Neigh | 2.2698 | 2.2698 | 2.2698 | 0.0 | 13.53 Comm | 0.63216 | 0.63216 | 0.63216 | 0.0 | 3.77 Output | 0.00034714 | 0.00034714 | 0.00034714 | 0.0 | 0.00 Modify | 0.0016358 | 0.0016358 | 0.0016358 | 0.0 | 0.01 Other | | 0.8985 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43440 ave 43440 max 43440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43440 Ave neighs/atom = 374.483 Neighbor list builds = 270 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 : 491544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 491544 -404.96512 -404.96512 -167.65844 494.47186 -192.47149 -804.97569 -404.96512 0 491600 -404.96709 -404.96709 -15.322166 28.841889 -45.923512 -28.884876 -404.96709 0 491700 -404.9672 -404.9672 -4.1872725 -0.57509433 -9.7059916 -2.2807315 -404.9672 0 491800 -404.9672 -404.9672 -0.71022241 -1.3914668 -2.1062388 1.3670383 -404.9672 0 491900 -404.9672 -404.9672 -0.30690639 -0.30725612 -0.50892896 -0.10453408 -404.9672 0 492000 -404.9672 -404.9672 -0.1532183 0.060299392 -0.47657369 -0.043380614 -404.9672 0 492100 -404.9672 -404.9672 -0.048690101 -0.050825853 0.0068376014 -0.10208205 -404.9672 0 492200 -404.9672 -404.9672 -0.010464575 -0.022140765 0.014254205 -0.023507164 -404.9672 0 492300 -404.9672 -404.9672 -0.00085333141 -0.009706939 -0.018120932 0.025267877 -404.9672 0 492400 -404.9672 -404.9672 3.0090333e-06 9.4689571e-06 -7.8640951e-06 7.4222378e-06 -404.9672 0 492500 -404.9672 -404.9672 1.990713e-07 3.5627868e-08 -2.2827209e-07 7.8985812e-07 -404.9672 0 492583 -404.9672 -404.9672 -5.2668973e-08 -1.0894933e-07 -3.1130413e-08 -1.7927172e-08 -404.9672 0 Loop time of 21.686 on 1 procs for 1039 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.965121183 -404.967202911 -404.967202911 Force two-norm initial, final = 0.853556 9.867e-11 Force max component initial, final = 0.687366 9.29923e-11 Final line search alpha, max atom move = 1 9.29923e-11 Iterations, force evaluations = 1039 2078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19 | 19 | 19 | 0.0 | 87.61 Neigh | 0.61307 | 0.61307 | 0.61307 | 0.0 | 2.83 Comm | 0.49176 | 0.49176 | 0.49176 | 0.0 | 2.27 Output | 0.00046468 | 0.00046468 | 0.00046468 | 0.0 | 0.00 Modify | 0.0023277 | 0.0023277 | 0.0023277 | 0.0 | 0.01 Other | | 1.578 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43416 ave 43416 max 43416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43416 Ave neighs/atom = 374.276 Neighbor list builds = 88 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 492583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 492583 -405.03128 -405.03128 -117.32349 389.08903 -159.39303 -581.66645 -405.03128 0 492600 -405.03221 -405.03221 4.6325913 79.918815 71.049659 -137.0707 -405.03221 0 492700 -405.03239 -405.03239 5.2744174 2.7823397 7.7357626 5.3051498 -405.03239 0 492800 -405.0324 -405.0324 2.4440711 3.4770306 3.2080772 0.64710564 -405.0324 0 492900 -405.0324 -405.0324 -0.30905438 -0.2130965 -0.24382539 -0.47024125 -405.0324 0 493000 -405.03241 -405.03241 -0.15899565 -0.08092054 -0.31548635 -0.080580054 -405.03241 0 493100 -405.03241 -405.03241 -0.044726535 -0.014894464 -0.035359002 -0.083926138 -405.03241 0 493200 -405.03241 -405.03241 -0.017857259 0.019880986 -0.049024073 -0.024428688 -405.03241 0 493231 -405.03241 -405.03241 0.036271884 0.08341139 0.00039115846 0.025013102 -405.03241 0 Loop time of 13.9346 on 1 procs for 648 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.031275282 -405.032405006 -405.032405006 Force two-norm initial, final = 0.63475 8.06617e-05 Force max component initial, final = 0.496615 7.11915e-05 Final line search alpha, max atom move = 1 7.11915e-05 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.855 | 11.855 | 11.855 | 0.0 | 85.08 Neigh | 0.88454 | 0.88454 | 0.88454 | 0.0 | 6.35 Comm | 0.38453 | 0.38453 | 0.38453 | 0.0 | 2.76 Output | 0.00035095 | 0.00035095 | 0.00035095 | 0.0 | 0.00 Modify | 0.0015252 | 0.0015252 | 0.0015252 | 0.0 | 0.01 Other | | 0.8084 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43408 ave 43408 max 43408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43408 Ave neighs/atom = 374.207 Neighbor list builds = 96 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 493231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 493231 -405.06506 -405.06506 -52.436974 269.84761 -135.79261 -291.36592 -405.06506 0 493300 -405.06537 -405.06537 -5.5487583 -13.325525 -9.3633942 6.0426445 -405.06537 0 493400 -405.06538 -405.06538 -2.4765116 -3.3067517 -0.8089677 -3.3138152 -405.06538 0 493500 -405.06538 -405.06538 -0.93807045 -1.0339717 -0.56038491 -1.2198548 -405.06538 0 493600 -405.06538 -405.06538 0.54880836 -0.10308812 0.99427784 0.75523536 -405.06538 0 493700 -405.06538 -405.06538 0.011098457 -0.19385017 0.23333747 -0.0061919287 -405.06538 0 493800 -405.06538 -405.06538 -0.048345549 -0.035807899 -0.13212936 0.022900611 -405.06538 0 493900 -405.06538 -405.06538 -0.0050382441 0.0029543256 -0.0046019545 -0.013467103 -405.06538 0 494000 -405.06538 -405.06538 -0.00049943442 -0.00064338238 -0.00033763341 -0.00051728747 -405.06538 0 494100 -405.06538 -405.06538 -1.4024244e-07 -1.8270106e-07 -1.3412762e-07 -1.0389864e-07 -405.06538 0 494200 -405.06538 -405.06538 1.7710728e-08 2.5523649e-08 6.2747213e-09 2.1333812e-08 -405.06538 0 494233 -405.06538 -405.06538 4.6918257e-09 -1.4240595e-09 3.3831115e-09 1.2116425e-08 -405.06538 0 Loop time of 20.587 on 1 procs for 1002 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.065061166 -405.065378302 -405.065378302 Force two-norm initial, final = 0.368581 1.12771e-11 Force max component initial, final = 0.248738 1.03444e-11 Final line search alpha, max atom move = 1 1.03444e-11 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.42 | 18.42 | 18.42 | 0.0 | 89.47 Neigh | 0.39907 | 0.39907 | 0.39907 | 0.0 | 1.94 Comm | 0.39921 | 0.39921 | 0.39921 | 0.0 | 1.94 Output | 0.00048423 | 0.00048423 | 0.00048423 | 0.0 | 0.00 Modify | 0.022655 | 0.022655 | 0.022655 | 0.0 | 0.11 Other | | 1.346 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 494233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494233 -405.06089 -405.06089 7.5642876 85.861467 -102.7672 39.5986 -405.06089 0 494300 -405.06093 -405.06093 1.4194621 -5.2263273 2.9713386 6.513375 -405.06093 0 494400 -405.06093 -405.06093 -3.0822541 -5.0026226 -3.45918 -0.78495965 -405.06093 0 494500 -405.06093 -405.06093 0.5267063 1.5678911 1.0628071 -1.0505792 -405.06093 0 494600 -405.06093 -405.06093 0.048626686 -0.29181518 -0.10647714 0.54417237 -405.06093 0 494700 -405.06093 -405.06093 0.0047111853 -0.039404419 0.016288771 0.037249204 -405.06093 0 494791 -405.06093 -405.06093 0.010471161 0.031694459 0.02065056 -0.020931536 -405.06093 0 Loop time of 11.358 on 1 procs for 558 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.060893961 -405.060933449 -405.060933449 Force two-norm initial, final = 0.123035 4.15822e-05 Force max component initial, final = 0.0877282 2.70552e-05 Final line search alpha, max atom move = 1 2.70552e-05 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.338 | 10.338 | 10.338 | 0.0 | 91.02 Neigh | 0.073873 | 0.073873 | 0.073873 | 0.0 | 0.65 Comm | 0.21751 | 0.21751 | 0.21751 | 0.0 | 1.92 Output | 0.00026798 | 0.00026798 | 0.00026798 | 0.0 | 0.00 Modify | 0.0013232 | 0.0013232 | 0.0013232 | 0.0 | 0.01 Other | | 0.727 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43390 ave 43390 max 43390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43390 Ave neighs/atom = 374.052 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 : 494791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 494791 -405.01791 -405.01791 85.444604 -82.450676 -53.924707 392.7092 -405.01791 0 494800 -405.01829 -405.01829 -28.231994 -29.664632 -64.432474 9.4011238 -405.01829 0 494900 -405.01841 -405.01841 -6.6503937 -5.8803569 3.7452661 -17.81609 -405.01841 0 495000 -405.01841 -405.01841 -1.5823867 -3.6735079 -2.580052 1.5064 -405.01841 0 495100 -405.01841 -405.01841 -0.38185851 0.072734396 -1.2798862 0.061576286 -405.01841 0 495200 -405.01841 -405.01841 -0.15446075 -0.2998568 0.14007323 -0.30359867 -405.01841 0 495300 -405.01841 -405.01841 -0.012168996 -0.061967002 0.040200237 -0.014740224 -405.01841 0 495400 -405.01841 -405.01841 0.026102101 0.033654491 0.042681431 0.0019703821 -405.01841 0 495500 -405.01841 -405.01841 -0.0001823206 0.0093808135 -0.0024758982 -0.0074518771 -405.01841 0 495600 -405.01841 -405.01841 0.00027658743 -0.012589368 -0.0094328809 0.022852011 -405.01841 0 495700 -405.01841 -405.01841 0.00058981046 -0.022766767 -0.0050908412 0.02962704 -405.01841 0 495800 -405.01841 -405.01841 0.00078185579 -0.019887299 0.0023402457 0.01989262 -405.01841 0 495900 -405.01841 -405.01841 4.7359335e-07 -0.00029714005 -0.00034187883 0.00064043965 -405.01841 0 496000 -405.01841 -405.01841 -7.5952384e-10 -1.662135e-08 -1.0191459e-08 2.4534238e-08 -405.01841 0 496030 -405.01841 -405.01841 9.3975643e-09 -6.4960021e-09 1.7156159e-08 1.7532536e-08 -405.01841 0 Loop time of 25.2545 on 1 procs for 1239 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.017907634 -405.018410993 -405.018410993 Force two-norm initial, final = 0.364049 2.40295e-11 Force max component initial, final = 0.335242 1.49659e-11 Final line search alpha, max atom move = 1 1.49659e-11 Iterations, force evaluations = 1239 2478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.952 | 22.952 | 22.952 | 0.0 | 90.88 Neigh | 0.26505 | 0.26505 | 0.26505 | 0.0 | 1.05 Comm | 0.62434 | 0.62434 | 0.62434 | 0.0 | 2.47 Output | 0.00066638 | 0.00066638 | 0.00066638 | 0.0 | 0.00 Modify | 0.0028613 | 0.0028613 | 0.0028613 | 0.0 | 0.01 Other | | 1.41 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43398 ave 43398 max 43398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43398 Ave neighs/atom = 374.121 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 : 496030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496030 -404.9402 -404.9402 144.83425 -254.44396 -10.623663 699.57038 -404.9402 0 496100 -404.94169 -404.94169 27.854715 37.037755 23.426381 23.100009 -404.94169 0 496200 -404.94174 -404.94174 -4.6752639 -2.6195675 -16.309976 4.9037521 -404.94174 0 496300 -404.94175 -404.94175 -0.54171787 -0.33591654 -1.7635173 0.4742802 -404.94175 0 496400 -404.94175 -404.94175 0.033425882 0.66676377 -1.3003123 0.73382617 -404.94175 0 496500 -404.94175 -404.94175 0.13351729 -0.060902276 -0.17426745 0.63572158 -404.94175 0 496600 -404.94175 -404.94175 0.0080393356 0.068354992 0.0560051 -0.10024208 -404.94175 0 496700 -404.94175 -404.94175 -0.011661526 -0.0038371097 -0.0026578243 -0.028489644 -404.94175 0 496800 -404.94175 -404.94175 -0.00030572973 -0.00028793913 -0.00031231113 -0.00031693895 -404.94175 0 496900 -404.94175 -404.94175 -2.5859233e-06 -1.4481159e-06 -4.116573e-06 -2.1930809e-06 -404.94175 0 496947 -404.94175 -404.94175 3.6694887e-08 4.4461269e-08 2.6798011e-08 3.8825379e-08 -404.94175 0 Loop time of 19.3624 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 = -404.94020157 -404.941745893 -404.941745893 Force two-norm initial, final = 0.667103 5.9211e-11 Force max component initial, final = 0.597238 3.79678e-11 Final line search alpha, max atom move = 1 3.79678e-11 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.114 | 16.114 | 16.114 | 0.0 | 83.22 Neigh | 0.78356 | 0.78356 | 0.78356 | 0.0 | 4.05 Comm | 0.63855 | 0.63855 | 0.63855 | 0.0 | 3.30 Output | 0.0004499 | 0.0004499 | 0.0004499 | 0.0 | 0.00 Modify | 0.038796 | 0.038796 | 0.038796 | 0.0 | 0.20 Other | | 1.787 | | | 9.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43398 ave 43398 max 43398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43398 Ave neighs/atom = 374.121 Neighbor list builds = 104 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 496947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 496947 -404.83566 -404.83566 206.37859 -397.5285 39.141427 977.52285 -404.83566 0 497000 -404.83838 -404.83838 -43.520934 -40.775884 -102.64276 12.855842 -404.83838 0 497100 -404.83847 -404.83847 -12.221759 -3.4517432 -8.449502 -24.764031 -404.83847 0 497200 -404.8385 -404.8385 0.17633692 4.8233477 -1.9831084 -2.3112285 -404.8385 0 497300 -404.83851 -404.83851 5.4276167 4.0895558 5.0333288 7.1599655 -404.83851 0 497400 -404.83851 -404.83851 0.18818526 -0.52907317 0.6896135 0.40401546 -404.83851 0 497500 -404.83851 -404.83851 0.56698154 0.45354122 -0.38718983 1.6345932 -404.83851 0 497600 -404.83851 -404.83851 -0.0072085803 -0.000314215 -0.04299289 0.021681364 -404.83851 0 497686 -404.83851 -404.83851 -0.011541324 -0.0096931916 -0.015523648 -0.0094071324 -404.83851 0 Loop time of 16.4851 on 1 procs for 739 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.83565581 -404.838506249 -404.838506249 Force two-norm initial, final = 0.942712 2.01733e-05 Force max component initial, final = 0.834626 1.32556e-05 Final line search alpha, max atom move = 1 1.32556e-05 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.634 | 13.634 | 13.634 | 0.0 | 82.71 Neigh | 1.4845 | 1.4845 | 1.4845 | 0.0 | 9.00 Comm | 0.38435 | 0.38435 | 0.38435 | 0.0 | 2.33 Output | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.00 Modify | 0.0017159 | 0.0017159 | 0.0017159 | 0.0 | 0.01 Other | | 0.9801 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43395 ave 43395 max 43395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43395 Ave neighs/atom = 374.095 Neighbor list builds = 180 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 497686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 497686 -404.71408 -404.71408 229.43245 -512.97452 59.255226 1142.0166 -404.71408 0 497700 -404.71728 -404.71728 33.331915 16.265143 22.051584 61.679017 -404.71728 0 497800 -404.7179 -404.7179 8.5212628 13.116387 2.2912087 10.156193 -404.7179 0 497900 -404.71792 -404.71792 2.2798239 0.60566127 4.6583517 1.5754589 -404.71792 0 498000 -404.71792 -404.71792 0.92736466 -0.44399128 3.0931584 0.13292686 -404.71792 0 498100 -404.71792 -404.71792 0.42854909 0.479527 1.0547208 -0.24860058 -404.71792 0 498200 -404.71792 -404.71792 -0.040286655 -0.24331406 0.35845381 -0.23599972 -404.71792 0 498300 -404.71792 -404.71792 0.1109495 0.63129272 0.17903233 -0.47747654 -404.71792 0 498400 -404.71792 -404.71792 0.063742369 0.12006057 0.070276261 0.00089027217 -404.71792 0 498500 -404.71792 -404.71792 -0.0054470759 -0.0062555731 -0.004585014 -0.0055006407 -404.71792 0 498600 -404.71792 -404.71792 -0.00010396121 -9.37109e-05 -4.0351169e-05 -0.00017782156 -404.71792 0 498700 -404.71792 -404.71792 -1.6353065e-06 2.3527581e-05 -6.4159803e-07 -2.7791903e-05 -404.71792 0 498800 -404.71792 -404.71792 2.8287755e-08 -6.6597156e-07 -9.5237977e-07 1.7032146e-06 -404.71792 0 498890 -404.71792 -404.71792 2.2305864e-09 2.8770125e-09 5.5628437e-09 -1.7480969e-09 -404.71792 0 Loop time of 24.917 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 = -404.714077935 -404.717921272 -404.717921272 Force two-norm initial, final = 1.11797 7.05939e-12 Force max component initial, final = 0.975238 4.75088e-12 Final line search alpha, max atom move = 1 4.75088e-12 Iterations, force evaluations = 1204 2408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.923 | 21.923 | 21.923 | 0.0 | 87.98 Neigh | 0.75277 | 0.75277 | 0.75277 | 0.0 | 3.02 Comm | 0.75712 | 0.75712 | 0.75712 | 0.0 | 3.04 Output | 0.00056195 | 0.00056195 | 0.00056195 | 0.0 | 0.00 Modify | 0.0027525 | 0.0027525 | 0.0027525 | 0.0 | 0.01 Other | | 1.481 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43399 ave 43399 max 43399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43399 Ave neighs/atom = 374.129 Neighbor list builds = 80 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 498890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 498890 -404.58519 -404.58519 258.95962 -561.66197 82.352312 1256.1885 -404.58519 0 498900 -404.58867 -404.58867 62.61205 31.671045 50.571495 105.59361 -404.58867 0 499000 -404.58957 -404.58957 0.27174661 -10.979668 -16.01828 27.813187 -404.58957 0 499100 -404.5896 -404.5896 2.1202224 4.0052139 -3.7852675 6.1407207 -404.5896 0 499200 -404.5896 -404.5896 1.3512535 3.0857375 -1.6998059 2.6678291 -404.5896 0 499300 -404.5896 -404.5896 -2.0044116 2.0528336 -5.695948 -2.3701203 -404.5896 0 499400 -404.5896 -404.5896 0.18300071 0.069574225 0.40241048 0.07701743 -404.5896 0 499500 -404.5896 -404.5896 0.1340585 0.26169555 0.45543773 -0.31495778 -404.5896 0 499600 -404.5896 -404.5896 -3.5136094e-05 0.00015547107 0.00052033379 -0.00078121314 -404.5896 0 499700 -404.5896 -404.5896 0.0012475925 0.0050275096 -0.0034185835 0.0021338515 -404.5896 0 499800 -404.5896 -404.5896 0.0016887048 -0.00071075051 -0.0025168021 0.008293667 -404.5896 0 499838 -404.5896 -404.5896 0.0037576645 0.0080514535 0.00019966976 0.0030218704 -404.5896 0 Loop time of 20.2697 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 = -404.585194155 -404.589602704 -404.589602704 Force two-norm initial, final = 1.22733 1.00719e-05 Force max component initial, final = 1.07294 6.88035e-06 Final line search alpha, max atom move = 1 6.88035e-06 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.236 | 17.236 | 17.236 | 0.0 | 85.04 Neigh | 1.2414 | 1.2414 | 1.2414 | 0.0 | 6.12 Comm | 0.60023 | 0.60023 | 0.60023 | 0.0 | 2.96 Output | 0.00044751 | 0.00044751 | 0.00044751 | 0.0 | 0.00 Modify | 0.0022244 | 0.0022244 | 0.0022244 | 0.0 | 0.01 Other | | 1.189 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43350 ave 43350 max 43350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43350 Ave neighs/atom = 373.707 Neighbor list builds = 134 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 : 499838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 499838 -404.45783 -404.45783 253.13252 -592.85942 91.581627 1260.6754 -404.45783 0 499900 -404.46208 -404.46208 -61.116766 -85.50287 -127.31214 29.464711 -404.46208 0 500000 -404.46216 -404.46216 -1.6321638 1.6302817 -6.3950329 -0.13174005 -404.46216 0 500100 -404.46216 -404.46216 0.57812248 -1.4861141 2.5098006 0.71068096 -404.46216 0 500200 -404.46216 -404.46216 0.095029147 -0.68368663 0.19302694 0.77574713 -404.46216 0 500300 -404.46216 -404.46216 -0.025258225 -0.67436004 -0.51503732 1.1136227 -404.46216 0 500400 -404.46216 -404.46216 -0.033471987 -0.076690369 0.10786341 -0.131589 -404.46216 0 500500 -404.46216 -404.46216 -0.044705157 -0.012683978 0.013340695 -0.13477219 -404.46216 0 500600 -404.46216 -404.46216 0.0055009475 0.00055930205 0.018991866 -0.0030483254 -404.46216 0 500700 -404.46216 -404.46216 -0.011571171 -0.0048101733 -0.016244336 -0.013659003 -404.46216 0 500800 -404.46216 -404.46216 0.0019123968 -0.0055325457 0.0050924553 0.0061772807 -404.46216 0 500900 -404.46216 -404.46216 0.0017484793 0.0016990056 0.0016943886 0.0018520436 -404.46216 0 501000 -404.46216 -404.46216 1.5255233e-08 4.5007429e-08 -2.911422e-08 2.9872492e-08 -404.46216 0 501093 -404.46216 -404.46216 3.6543869e-09 2.4685359e-09 4.4783069e-09 4.016318e-09 -404.46216 0 Loop time of 25.7841 on 1 procs for 1255 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.457826496 -404.462161709 -404.462161709 Force two-norm initial, final = 1.24159 9.75453e-12 Force max component initial, final = 1.077 3.82625e-12 Final line search alpha, max atom move = 1 3.82625e-12 Iterations, force evaluations = 1255 2510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.106 | 23.106 | 23.106 | 0.0 | 89.61 Neigh | 0.47958 | 0.47958 | 0.47958 | 0.0 | 1.86 Comm | 0.80912 | 0.80912 | 0.80912 | 0.0 | 3.14 Output | 0.00061178 | 0.00061178 | 0.00061178 | 0.0 | 0.00 Modify | 0.0028801 | 0.0028801 | 0.0028801 | 0.0 | 0.01 Other | | 1.386 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43322 ave 43322 max 43322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43322 Ave neighs/atom = 373.466 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 : 501093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 501093 -404.33908 -404.33908 235.61941 -565.53854 92.521722 1179.8751 -404.33908 0 501100 -404.34173 -404.34173 125.87838 -211.91452 291.19607 298.35358 -404.34173 0 501200 -404.34284 -404.34284 -0.48685371 -0.2520966 9.2509412 -10.459406 -404.34284 0 501300 -404.34285 -404.34285 -0.83919171 -6.9523442 0.55165574 3.8831133 -404.34285 0 501400 -404.34285 -404.34285 0.9395106 1.9126612 0.23147095 0.67439962 -404.34285 0 501500 -404.34285 -404.34285 -0.78008681 0.25565289 -1.4595816 -1.1363317 -404.34285 0 501600 -404.34285 -404.34285 0.22495896 0.5488699 -0.33051268 0.45651967 -404.34285 0 501700 -404.34285 -404.34285 0.035989847 -0.10355489 -0.13180969 0.34333413 -404.34285 0 501800 -404.34285 -404.34285 0.23749443 0.036362709 0.085853365 0.59026721 -404.34285 0 501900 -404.34285 -404.34285 0.043793245 -0.41231894 0.49315451 0.050544164 -404.34285 0 502000 -404.34285 -404.34285 -0.11380629 -0.33760021 -0.31486581 0.31104716 -404.34285 0 502067 -404.34285 -404.34285 0.0031251251 0.018578232 0.022873029 -0.032075886 -404.34285 0 Loop time of 20.4293 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 = -404.339083489 -404.342849114 -404.342849114 Force two-norm initial, final = 1.16645 4.25347e-05 Force max component initial, final = 1.00819 2.74045e-05 Final line search alpha, max atom move = 1 2.74045e-05 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.874 | 17.874 | 17.874 | 0.0 | 87.49 Neigh | 0.74823 | 0.74823 | 0.74823 | 0.0 | 3.66 Comm | 0.49668 | 0.49668 | 0.49668 | 0.0 | 2.43 Output | 0.00045943 | 0.00045943 | 0.00045943 | 0.0 | 0.00 Modify | 0.0022039 | 0.0022039 | 0.0022039 | 0.0 | 0.01 Other | | 1.307 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 Neighbor list builds = 98 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 502067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502067 -404.23435 -404.23435 212.85059 -504.06133 92.036313 1050.5768 -404.23435 0 502100 -404.23709 -404.23709 92.491876 -1.700068 112.69784 166.47786 -404.23709 0 502200 -404.23729 -404.23729 -3.1520923 7.402048 -7.490254 -9.368071 -404.23729 0 502300 -404.23729 -404.23729 0.39619385 1.5523796 0.65894601 -1.0227441 -404.23729 0 502400 -404.23729 -404.23729 -0.074718444 -1.1363156 0.60535549 0.30680476 -404.23729 0 502500 -404.23729 -404.23729 -0.54790882 -0.71007492 -0.69164026 -0.24201129 -404.23729 0 502600 -404.23729 -404.23729 -0.29475233 -0.39651098 -0.40032016 -0.087425834 -404.23729 0 502700 -404.23729 -404.23729 -0.20892806 -0.28827506 -0.2841155 -0.054393616 -404.23729 0 502800 -404.23729 -404.23729 -0.10528418 -0.13890835 -0.13835774 -0.03858645 -404.23729 0 502900 -404.23729 -404.23729 -0.0090457917 -0.0086240896 -0.0070411717 -0.011472114 -404.23729 0 502970 -404.23729 -404.23729 -7.0576845e-05 0.00023430008 -0.00055847296 0.00011244235 -404.23729 0 Loop time of 18.8399 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 = -404.234350994 -404.237290171 -404.237290171 Force two-norm initial, final = 1.03903 4.97234e-06 Force max component initial, final = 0.897909 1.06881e-06 Final line search alpha, max atom move = 1 1.06881e-06 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.431 | 16.431 | 16.431 | 0.0 | 87.21 Neigh | 0.56669 | 0.56669 | 0.56669 | 0.0 | 3.01 Comm | 0.57484 | 0.57484 | 0.57484 | 0.0 | 3.05 Output | 0.00041389 | 0.00041389 | 0.00041389 | 0.0 | 0.00 Modify | 0.022434 | 0.022434 | 0.022434 | 0.0 | 0.12 Other | | 1.245 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 Neighbor list builds = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 502970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 502970 -404.14785 -404.14785 177.58531 -419.61356 78.913713 873.45577 -404.14785 0 503000 -404.14971 -404.14971 14.898839 5.3857767 85.19898 -45.888241 -404.14971 0 503100 -404.14985 -404.14985 -0.76422364 -1.9255332 -2.5705653 2.2034276 -404.14985 0 503200 -404.14985 -404.14985 -5.2089201 -6.2154911 -6.476137 -2.9351321 -404.14985 0 503300 -404.14986 -404.14986 -0.51175439 -0.48630799 -0.84245306 -0.20650211 -404.14986 0 503400 -404.14986 -404.14986 0.087181411 -0.11510849 -0.022714464 0.39936719 -404.14986 0 503500 -404.14986 -404.14986 0.30353896 -0.05131118 -0.016820109 0.97874816 -404.14986 0 503600 -404.14986 -404.14986 0.18786985 0.017181716 0.029983129 0.51644471 -404.14986 0 503700 -404.14986 -404.14986 0.038422486 -0.017483502 -0.015430787 0.14818175 -404.14986 0 503800 -404.14986 -404.14986 0.03830661 -0.010511671 -0.012371679 0.13780318 -404.14986 0 503900 -404.14986 -404.14986 0.03498276 -0.0086333749 -0.0068206236 0.12040228 -404.14986 0 503953 -404.14986 -404.14986 -0.061266694 -0.084313597 -0.085383527 -0.014102959 -404.14986 0 Loop time of 20.4592 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 = -404.147845922 -404.149855921 -404.149855921 Force two-norm initial, final = 0.863972 0.000103516 Force max component initial, final = 0.746683 7.29986e-05 Final line search alpha, max atom move = 1 7.29986e-05 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.051 | 18.051 | 18.051 | 0.0 | 88.23 Neigh | 0.54464 | 0.54464 | 0.54464 | 0.0 | 2.66 Comm | 0.45171 | 0.45171 | 0.45171 | 0.0 | 2.21 Output | 0.00046229 | 0.00046229 | 0.00046229 | 0.0 | 0.00 Modify | 0.018662 | 0.018662 | 0.018662 | 0.0 | 0.09 Other | | 1.392 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 86 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 : 503953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 503953 -404.08257 -404.08257 132.22421 -323.81821 55.489871 665.00098 -404.08257 0 504000 -404.08365 -404.08365 34.337298 39.67129 39.774878 23.565727 -404.08365 0 504100 -404.08372 -404.08372 -3.9059292 -2.7490916 -6.082279 -2.8864171 -404.08372 0 504200 -404.08372 -404.08372 -3.4313363 -3.6956086 -6.5535176 -0.044882828 -404.08372 0 504300 -404.08372 -404.08372 0.72652173 0.57473823 0.23430383 1.3705231 -404.08372 0 504400 -404.08372 -404.08372 0.30435391 0.37377156 0.45803919 0.081250961 -404.08372 0 504500 -404.08372 -404.08372 0.30674958 0.46776213 0.43386902 0.01861761 -404.08372 0 504600 -404.08372 -404.08372 -0.27655104 -0.33516651 -0.30168137 -0.19280523 -404.08372 0 504607 -404.08372 -404.08372 0.029070867 0.018557254 0.1202921 -0.05163675 -404.08372 0 Loop time of 13.7322 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 = -404.082566446 -404.083719611 -404.083719611 Force two-norm initial, final = 0.658688 0.00016272 Force max component initial, final = 0.568585 0.000102859 Final line search alpha, max atom move = 1 0.000102859 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.866 | 11.866 | 11.866 | 0.0 | 86.41 Neigh | 0.57835 | 0.57835 | 0.57835 | 0.0 | 4.21 Comm | 0.3908 | 0.3908 | 0.3908 | 0.0 | 2.85 Output | 0.00040483 | 0.00040483 | 0.00040483 | 0.0 | 0.00 Modify | 0.017826 | 0.017826 | 0.017826 | 0.0 | 0.13 Other | | 0.8787 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 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 : 504607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 504607 -404.04044 -404.04044 91.948169 -197.9505 41.044819 432.75019 -404.04044 0 504700 -404.04093 -404.04093 1.6295327 17.386964 -5.2216627 -7.2767036 -404.04093 0 504800 -404.04093 -404.04093 -1.1834239 -1.6812376 0.74997598 -2.6190101 -404.04093 0 504900 -404.04093 -404.04093 0.85230799 1.3792552 0.099066441 1.0786023 -404.04093 0 505000 -404.04093 -404.04093 0.36637883 0.45121281 0.34762982 0.30029386 -404.04093 0 505018 -404.04093 -404.04093 0.098999375 0.079617445 -0.017678255 0.23505893 -404.04093 0 Loop time of 8.62217 on 1 procs for 411 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.040439924 -404.040932059 -404.040932059 Force two-norm initial, final = 0.42452 0.000227098 Force max component initial, final = 0.370056 0.000200998 Final line search alpha, max atom move = 1 0.000200998 Iterations, force evaluations = 411 822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5727 | 7.5727 | 7.5727 | 0.0 | 87.83 Neigh | 0.36857 | 0.36857 | 0.36857 | 0.0 | 4.27 Comm | 0.21738 | 0.21738 | 0.21738 | 0.0 | 2.52 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.00 Modify | 0.021455 | 0.021455 | 0.021455 | 0.0 | 0.25 Other | | 0.4419 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 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 : 505018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505018 -404.02255 -404.02255 49.505484 -78.013278 29.006842 197.52289 -404.02255 0 505100 -404.02265 -404.02265 4.7086611 3.0552468 4.9135299 6.1572067 -404.02265 0 505200 -404.02265 -404.02265 -2.9000022 -2.3660159 -1.968196 -4.3657948 -404.02265 0 505300 -404.02265 -404.02265 0.45423637 -0.01433826 0.58749527 0.7895521 -404.02265 0 505400 -404.02265 -404.02265 -0.11036067 -0.0047564953 -0.36123024 0.03490472 -404.02265 0 505464 -404.02265 -404.02265 0.003094509 0.010970573 -0.066263418 0.064576373 -404.02265 0 Loop time of 9.0973 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 = -404.022548014 -404.022649701 -404.022649701 Force two-norm initial, final = 0.190531 8.50432e-05 Force max component initial, final = 0.168922 5.667e-05 Final line search alpha, max atom move = 1 5.667e-05 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1722 | 8.1722 | 8.1722 | 0.0 | 89.83 Neigh | 0.12352 | 0.12352 | 0.12352 | 0.0 | 1.36 Comm | 0.26218 | 0.26218 | 0.26218 | 0.0 | 2.88 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.00 Modify | 0.0010002 | 0.0010002 | 0.0010002 | 0.0 | 0.01 Other | | 0.5382 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43248 ave 43248 max 43248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43248 Ave neighs/atom = 372.828 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 : 505464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 505464 -404.02929 -404.02929 6.4227007 51.120154 3.2388566 -35.090908 -404.02929 0 505500 -404.02931 -404.02931 -2.6284721 -7.7739309 -4.757366 4.6458804 -404.02931 0 505600 -404.02931 -404.02931 -2.5514074 -7.5453664 -1.8553214 1.7464656 -404.02931 0 505700 -404.02931 -404.02931 0.34919884 -0.71832311 -0.2220374 1.987957 -404.02931 0 505800 -404.02931 -404.02931 -1.030734 -1.2360898 -1.0258458 -0.83026639 -404.02931 0 505900 -404.02931 -404.02931 0.13138689 -0.12423136 0.36879012 0.14960192 -404.02931 0 506000 -404.02931 -404.02931 -0.022880321 -0.19998728 0.039165033 0.092181282 -404.02931 0 506100 -404.02931 -404.02931 -0.0042002874 -0.0065687816 0.016957817 -0.022989898 -404.02931 0 506200 -404.02931 -404.02931 -0.0086400279 -0.043510907 -0.050196666 0.06778749 -404.02931 0 506222 -404.02931 -404.02931 -0.017253726 -0.0028887944 -0.027975295 -0.020897088 -404.02931 0 Loop time of 15.2307 on 1 procs for 758 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.029285106 -404.029306937 -404.029306937 Force two-norm initial, final = 0.0589675 3.07211e-05 Force max component initial, final = 0.04372 2.39258e-05 Final line search alpha, max atom move = 1 2.39258e-05 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.855 | 13.855 | 13.855 | 0.0 | 90.97 Neigh | 0.083292 | 0.083292 | 0.083292 | 0.0 | 0.55 Comm | 0.37213 | 0.37213 | 0.37213 | 0.0 | 2.44 Output | 0.00040197 | 0.00040197 | 0.00040197 | 0.0 | 0.00 Modify | 0.018061 | 0.018061 | 0.018061 | 0.0 | 0.12 Other | | 0.9014 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43292 ave 43292 max 43292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43292 Ave neighs/atom = 373.207 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 : 506222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506222 -404.06057 -404.06057 -57.663218 144.67357 -11.032706 -306.63052 -404.06057 0 506300 -404.06083 -404.06083 -15.853814 -16.594847 -14.05786 -16.908735 -404.06083 0 506400 -404.06084 -404.06084 -0.54921747 -2.4608047 2.3436041 -1.5304518 -404.06084 0 506500 -404.06084 -404.06084 -2.0273652 0.62736264 -2.16638 -4.5430783 -404.06084 0 506600 -404.06084 -404.06084 -0.055391569 -0.60910972 -0.086882228 0.52981724 -404.06084 0 506700 -404.06084 -404.06084 1.1529507 0.97487479 1.1361021 1.3478752 -404.06084 0 506800 -404.06084 -404.06084 -0.0067409097 -0.008171369 0.022100532 -0.034151892 -404.06084 0 506884 -404.06084 -404.06084 -0.010485082 -0.011060724 -0.022892517 0.0024979962 -404.06084 0 Loop time of 14.0387 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 = -404.060570639 -404.060841042 -404.060841042 Force two-norm initial, final = 0.302504 2.22904e-05 Force max component initial, final = 0.262243 1.95779e-05 Final line search alpha, max atom move = 1 1.95779e-05 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.172 | 12.172 | 12.172 | 0.0 | 86.70 Neigh | 0.8154 | 0.8154 | 0.8154 | 0.0 | 5.81 Comm | 0.30791 | 0.30791 | 0.30791 | 0.0 | 2.19 Output | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.00 Modify | 0.0015013 | 0.0015013 | 0.0015013 | 0.0 | 0.01 Other | | 0.7417 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43304 ave 43304 max 43304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43304 Ave neighs/atom = 373.31 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 : 506884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 506884 -404.11564 -404.11564 -94.945393 274.11245 -37.688473 -521.26015 -404.11564 0 506900 -404.11633 -404.11633 21.694377 25.099722 35.171723 4.8116851 -404.11633 0 507000 -404.11641 -404.11641 -5.4602481 -15.215953 -10.489419 9.3246283 -404.11641 0 507100 -404.11642 -404.11642 1.1762862 5.4590822 0.48098969 -2.4112131 -404.11642 0 507200 -404.11642 -404.11642 1.2596458 1.1309918 1.7901371 0.85780858 -404.11642 0 507300 -404.11642 -404.11642 -1.3143905 -1.5428304 -1.6114134 -0.78892775 -404.11642 0 507400 -404.11642 -404.11642 -0.92572152 -0.73923047 -0.60697776 -1.4309563 -404.11642 0 507500 -404.11642 -404.11642 -0.015969984 0.0052165981 -0.021222279 -0.031904271 -404.11642 0 507600 -404.11642 -404.11642 -0.0074684596 0.081085469 -0.10833565 0.0048448066 -404.11642 0 507700 -404.11642 -404.11642 0.0013915301 0.001793416 0.0057234063 -0.003342232 -404.11642 0 507800 -404.11642 -404.11642 0.0055348324 0.0025755563 0.010063964 0.0039649767 -404.11642 0 507900 -404.11642 -404.11642 0.0010865261 -0.0029115327 0.0028167234 0.0033543878 -404.11642 0 508000 -404.11642 -404.11642 1.642519e-05 0.00010448348 0.00071733424 -0.00077254215 -404.11642 0 508100 -404.11642 -404.11642 2.6616181e-09 1.9247902e-07 -6.7028237e-08 -1.1746592e-07 -404.11642 0 508200 -404.11642 -404.11642 2.7087128e-09 -5.752355e-09 7.7396668e-09 6.1388265e-09 -404.11642 0 508228 -404.11642 -404.11642 6.8248877e-09 -4.6216999e-09 1.3344712e-08 1.1751651e-08 -404.11642 0 Loop time of 27.9709 on 1 procs for 1344 steps with 116 atoms 98.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.115638676 -404.116420082 -404.116420082 Force two-norm initial, final = 0.52526 1.80975e-11 Force max component initial, final = 0.445778 1.14118e-11 Final line search alpha, max atom move = 1 1.14118e-11 Iterations, force evaluations = 1344 2688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.779 | 24.779 | 24.779 | 0.0 | 88.59 Neigh | 0.54476 | 0.54476 | 0.54476 | 0.0 | 1.95 Comm | 0.79477 | 0.79477 | 0.79477 | 0.0 | 2.84 Output | 0.00070262 | 0.00070262 | 0.00070262 | 0.0 | 0.00 Modify | 0.019485 | 0.019485 | 0.019485 | 0.0 | 0.07 Other | | 1.832 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43308 ave 43308 max 43308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43308 Ave neighs/atom = 373.345 Neighbor list builds = 72 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 508228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 508228 -404.1927 -404.1927 -149.00238 365.24893 -60.632529 -751.62355 -404.1927 0 508300 -404.19424 -404.19424 -16.492085 -16.8249 -5.8428297 -26.808526 -404.19424 0 508400 -404.19427 -404.19427 0.47728511 0.97155998 1.1405338 -0.68023842 -404.19427 0 508500 -404.19427 -404.19427 0.35927319 1.5640217 1.0629761 -1.5491782 -404.19427 0 508600 -404.19427 -404.19427 0.034042946 0.19666401 0.76057893 -0.8551141 -404.19427 0 508700 -404.19427 -404.19427 0.35900154 1.1650262 -0.45131302 0.36329147 -404.19427 0 508800 -404.19427 -404.19427 0.10064275 0.03890365 -0.069668819 0.33269343 -404.19427 0 508900 -404.19427 -404.19427 0.16252666 0.4826219 0.12178659 -0.1168285 -404.19427 0 509000 -404.19427 -404.19427 -0.060109636 -0.07142406 -0.071253191 -0.037651658 -404.19427 0 509100 -404.19427 -404.19427 -0.093812575 0.01743488 0.015126658 -0.31399926 -404.19427 0 509191 -404.19427 -404.19427 -0.022946757 0.078059792 0.076028482 -0.22292854 -404.19427 0 Loop time of 21.2342 on 1 procs for 963 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 = -404.192698221 -404.194271664 -404.194271664 Force two-norm initial, final = 0.744625 0.000212655 Force max component initial, final = 0.642722 0.000190646 Final line search alpha, max atom move = 1 0.000190646 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.623 | 18.623 | 18.623 | 0.0 | 87.70 Neigh | 0.92357 | 0.92357 | 0.92357 | 0.0 | 4.35 Comm | 0.42254 | 0.42254 | 0.42254 | 0.0 | 1.99 Output | 0.00043726 | 0.00043726 | 0.00043726 | 0.0 | 0.00 Modify | 0.0022254 | 0.0022254 | 0.0022254 | 0.0 | 0.01 Other | | 1.263 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43316 ave 43316 max 43316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43316 Ave neighs/atom = 373.414 Neighbor list builds = 96 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 509191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509191 -404.28972 -404.28972 -195.6811 445.84721 -91.299381 -941.59115 -404.28972 0 509200 -404.29141 -404.29141 -165.56181 -18.953474 -267.33206 -210.39991 -404.29141 0 509300 -404.29217 -404.29217 19.000696 52.599224 2.3246942 2.0781703 -404.29217 0 509400 -404.29218 -404.29218 -3.5931385 0.26150419 -14.399117 3.3581973 -404.29218 0 509500 -404.29219 -404.29219 0.0828989 0.28580888 1.1791511 -1.2162633 -404.29219 0 509600 -404.29219 -404.29219 -1.7887283 -0.080255158 -1.6036121 -3.6823176 -404.29219 0 509700 -404.29219 -404.29219 0.75803131 0.93527683 0.099848854 1.2389683 -404.29219 0 509800 -404.29219 -404.29219 0.076610971 0.076350197 0.14739593 0.0060867835 -404.29219 0 509810 -404.29219 -404.29219 -0.067064316 -0.046290779 -0.04222923 -0.11267294 -404.29219 0 Loop time of 14.4377 on 1 procs for 619 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 = -404.289721216 -404.292185629 -404.292185629 Force two-norm initial, final = 0.928998 0.000116453 Force max component initial, final = 0.805022 9.63406e-05 Final line search alpha, max atom move = 1 9.63406e-05 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.78 | 11.78 | 11.78 | 0.0 | 81.59 Neigh | 1.2407 | 1.2407 | 1.2407 | 0.0 | 8.59 Comm | 0.41956 | 0.41956 | 0.41956 | 0.0 | 2.91 Output | 0.00034189 | 0.00034189 | 0.00034189 | 0.0 | 0.00 Modify | 0.0014863 | 0.0014863 | 0.0014863 | 0.0 | 0.01 Other | | 0.9959 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43328 ave 43328 max 43328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43328 Ave neighs/atom = 373.517 Neighbor list builds = 132 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 509810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 509810 -404.40289 -404.40289 -233.65461 498.3751 -92.543562 -1106.7954 -404.40289 0 509900 -404.40617 -404.40617 -29.727879 -30.375444 -84.476311 25.668119 -404.40617 0 510000 -404.40625 -404.40625 2.5519929 2.5673244 2.8169294 2.2717248 -404.40625 0 510100 -404.40625 -404.40625 -0.69688288 -2.999997 -2.5388954 3.4482438 -404.40625 0 510200 -404.40625 -404.40625 0.18568116 1.1305721 -0.52778571 -0.045742902 -404.40625 0 510300 -404.40625 -404.40625 -0.62024705 -0.82883861 -0.60959224 -0.42231031 -404.40625 0 510400 -404.40625 -404.40625 0.10875361 0.02371526 0.0029092824 0.2996363 -404.40625 0 510500 -404.40625 -404.40625 0.12219278 0.065374877 0.14036349 0.16083997 -404.40625 0 510534 -404.40625 -404.40625 -0.01637008 0.0068696541 0.0060457043 -0.062025597 -404.40625 0 Loop time of 16.4626 on 1 procs for 724 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 = -404.402885969 -404.4062494 -404.4062494 Force two-norm initial, final = 1.08072 5.91464e-05 Force max component initial, final = 0.946076 5.30251e-05 Final line search alpha, max atom move = 1 5.30251e-05 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.681 | 13.681 | 13.681 | 0.0 | 83.10 Neigh | 1.1045 | 1.1045 | 1.1045 | 0.0 | 6.71 Comm | 0.46129 | 0.46129 | 0.46129 | 0.0 | 2.80 Output | 0.00032616 | 0.00032616 | 0.00032616 | 0.0 | 0.00 Modify | 0.0016863 | 0.0016863 | 0.0016863 | 0.0 | 0.01 Other | | 1.214 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43388 ave 43388 max 43388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43388 Ave neighs/atom = 374.034 Neighbor list builds = 122 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 510534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 510534 -404.52721 -404.52721 -233.37868 550.70988 -87.196962 -1163.649 -404.52721 0 510600 -404.53107 -404.53107 2.8721443 -12.869274 18.974663 2.5110443 -404.53107 0 510700 -404.53115 -404.53115 -3.5360089 8.1668395 -11.115586 -7.6592805 -404.53115 0 510800 -404.53116 -404.53116 1.5489368 0.79351597 1.5289586 2.3243358 -404.53116 0 510900 -404.53116 -404.53116 -0.20037937 0.078475185 -0.53069373 -0.14891956 -404.53116 0 511000 -404.53116 -404.53116 -0.43859312 -0.89177581 0.30362784 -0.7276314 -404.53116 0 511100 -404.53116 -404.53116 0.029167591 -0.020680609 -0.02817075 0.13635413 -404.53116 0 511200 -404.53116 -404.53116 0.015663639 -0.0033460561 0.001537397 0.048799575 -404.53116 0 511300 -404.53116 -404.53116 7.3035886e-06 8.90915e-06 6.0647138e-06 6.9369019e-06 -404.53116 0 511400 -404.53116 -404.53116 4.8025837e-08 1.1905478e-07 8.6106264e-08 -6.1083531e-08 -404.53116 0 511439 -404.53116 -404.53116 -1.3867838e-08 -9.1743317e-09 -1.8403633e-08 -1.4025551e-08 -404.53116 0 Loop time of 20.0379 on 1 procs for 905 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 = -404.527214445 -404.531158459 -404.531158459 Force two-norm initial, final = 1.14733 2.65194e-11 Force max component initial, final = 0.994447 1.57259e-11 Final line search alpha, max atom move = 1 1.57259e-11 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.498 | 17.498 | 17.498 | 0.0 | 87.32 Neigh | 0.88632 | 0.88632 | 0.88632 | 0.0 | 4.42 Comm | 0.32956 | 0.32956 | 0.32956 | 0.0 | 1.64 Output | 0.00044322 | 0.00044322 | 0.00044322 | 0.0 | 0.00 Modify | 0.0020859 | 0.0020859 | 0.0020859 | 0.0 | 0.01 Other | | 1.322 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43408 ave 43408 max 43408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43408 Ave neighs/atom = 374.207 Neighbor list builds = 96 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 : 511439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 511439 -404.65614 -404.65614 -245.56272 545.28738 -81.164691 -1200.8109 -404.65614 0 511500 -404.6602 -404.6602 -22.749262 4.8500674 -75.521864 2.4240123 -404.6602 0 511600 -404.66038 -404.66038 1.9787695 -0.8480216 5.3536206 1.4307094 -404.66038 0 511700 -404.66039 -404.66039 4.4775477 5.4182328 4.1590279 3.8553823 -404.66039 0 511800 -404.66039 -404.66039 1.1137356 0.26548313 1.3934549 1.6822687 -404.66039 0 511900 -404.66039 -404.66039 -0.47713611 -0.66497435 -0.38007768 -0.38635629 -404.66039 0 512000 -404.66039 -404.66039 -0.1273164 -0.19122875 -0.19612722 0.0054067601 -404.66039 0 512075 -404.66039 -404.66039 -0.0097796665 -0.014520097 -0.0053731429 -0.0094457592 -404.66039 0 Loop time of 14.5299 on 1 procs for 636 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 = -404.656141394 -404.660388097 -404.660388097 Force two-norm initial, final = 1.17519 1.77626e-05 Force max component initial, final = 1.02598 1.23999e-05 Final line search alpha, max atom move = 1 1.23999e-05 Iterations, force evaluations = 636 1272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.266 | 12.266 | 12.266 | 0.0 | 84.42 Neigh | 0.9034 | 0.9034 | 0.9034 | 0.0 | 6.22 Comm | 0.33982 | 0.33982 | 0.33982 | 0.0 | 2.34 Output | 0.041481 | 0.041481 | 0.041481 | 0.0 | 0.29 Modify | 0.0015161 | 0.0015161 | 0.0015161 | 0.0 | 0.01 Other | | 0.9776 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7236 ave 7236 max 7236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43456 ave 43456 max 43456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43456 Ave neighs/atom = 374.621 Neighbor list builds = 106 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 512075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512075 -404.78202 -404.78202 -238.04051 501.50919 -61.809407 -1153.8213 -404.78202 0 512100 -404.78544 -404.78544 32.260731 151.06741 -71.227989 16.942769 -404.78544 0 512200 -404.78602 -404.78602 13.577262 -15.498374 32.385982 23.844178 -404.78602 0 512300 -404.78605 -404.78605 -0.55965321 2.7459694 -5.0924648 0.66753581 -404.78605 0 512400 -404.78605 -404.78605 0.44184475 -1.0775536 0.60923506 1.7938528 -404.78605 0 512500 -404.78605 -404.78605 -0.3290944 -0.77828185 -0.56060624 0.35160488 -404.78605 0 512600 -404.78605 -404.78605 -0.018520426 0.032471996 -0.026437561 -0.061595712 -404.78605 0 512700 -404.78605 -404.78605 -0.032820202 -0.10244145 -0.089088927 0.093069775 -404.78605 0 512800 -404.78605 -404.78605 -0.0091755482 -0.010691736 -0.0092189927 -0.0076159159 -404.78605 0 512860 -404.78605 -404.78605 -1.8595787e-05 -0.00015954592 0.00010611023 -2.3516743e-06 -404.78605 0 Loop time of 17.8264 on 1 procs for 785 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 = -404.782021911 -404.786052392 -404.786052392 Force two-norm initial, final = 1.12141 2.02176e-07 Force max component initial, final = 0.985617 1.3622e-07 Final line search alpha, max atom move = 1 1.3622e-07 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.252 | 15.252 | 15.252 | 0.0 | 85.56 Neigh | 0.9939 | 0.9939 | 0.9939 | 0.0 | 5.58 Comm | 0.50897 | 0.50897 | 0.50897 | 0.0 | 2.86 Output | 0.00038242 | 0.00038242 | 0.00038242 | 0.0 | 0.00 Modify | 0.0018592 | 0.0018592 | 0.0018592 | 0.0 | 0.01 Other | | 1.069 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7236 ave 7236 max 7236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43452 ave 43452 max 43452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43452 Ave neighs/atom = 374.586 Neighbor list builds = 122 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 : 512860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 512860 -404.89558 -404.89558 -207.99447 434.13326 -42.678967 -1015.4377 -404.89558 0 512900 -404.8985 -404.8985 23.975463 -30.168947 -12.726291 114.82163 -404.8985 0 513000 -404.89878 -404.89878 -13.398128 -8.0355599 -13.990936 -18.167887 -404.89878 0 513100 -404.89879 -404.89879 -0.22881782 0.0109644 -3.4951278 2.7977099 -404.89879 0 513200 -404.89879 -404.89879 0.50422705 0.87357886 1.4401441 -0.80104183 -404.89879 0 513300 -404.89879 -404.89879 -0.18247105 -0.69618383 0.0034850174 0.14528567 -404.89879 0 513400 -404.89879 -404.89879 -0.1715963 -0.27508086 -0.23745002 -0.0022580284 -404.89879 0 513500 -404.89879 -404.89879 0.07041269 0.090722089 0.31473961 -0.19422363 -404.89879 0 513600 -404.89879 -404.89879 0.045482824 0.058080435 0.041476726 0.036891312 -404.89879 0 513700 -404.89879 -404.89879 -0.0035556606 -0.0062828554 -0.010325732 0.0059416058 -404.89879 0 513744 -404.89879 -404.89879 0.016563965 0.022359141 0.016555426 0.010777328 -404.89879 0 Loop time of 19.6516 on 1 procs for 884 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 = -404.895575567 -404.898786552 -404.898786552 Force two-norm initial, final = 0.985262 2.81472e-05 Force max component initial, final = 0.86722 1.90873e-05 Final line search alpha, max atom move = 1 1.90873e-05 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.176 | 17.176 | 17.176 | 0.0 | 87.40 Neigh | 0.5776 | 0.5776 | 0.5776 | 0.0 | 2.94 Comm | 0.58438 | 0.58438 | 0.58438 | 0.0 | 2.97 Output | 0.0004406 | 0.0004406 | 0.0004406 | 0.0 | 0.00 Modify | 0.044128 | 0.044128 | 0.044128 | 0.0 | 0.22 Other | | 1.269 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43420 ave 43420 max 43420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43420 Ave neighs/atom = 374.31 Neighbor list builds = 92 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 513744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 513744 -404.98674 -404.98674 -172.64143 304.3676 -15.87883 -806.41307 -404.98674 0 513800 -404.98871 -404.98871 -50.115753 -70.448739 -18.840773 -61.057748 -404.98871 0 513900 -404.9888 -404.9888 0.50140587 2.2932603 -2.8621156 2.0730729 -404.9888 0 514000 -404.9888 -404.9888 -2.9795441 -0.52749241 -7.7324998 -0.67864002 -404.9888 0 514100 -404.9888 -404.9888 -1.7331795 0.29056707 -3.0203293 -2.4697764 -404.9888 0 514200 -404.9888 -404.9888 0.07323114 -0.026409427 0.30181619 -0.055713338 -404.9888 0 514300 -404.9888 -404.9888 -0.032650317 0.012691725 0.033502947 -0.14414562 -404.9888 0 514400 -404.9888 -404.9888 0.014124856 0.005756331 0.016737175 0.019881062 -404.9888 0 514500 -404.9888 -404.9888 5.4846333e-06 2.2719864e-05 -7.9047518e-06 1.6387878e-06 -404.9888 0 514531 -404.9888 -404.9888 -1.2174408e-08 1.609457e-07 5.3736373e-08 -2.512053e-07 -404.9888 0 Loop time of 17.5781 on 1 procs for 787 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 = -404.986737392 -404.988799425 -404.988799425 Force two-norm initial, final = 0.770214 3.3247e-10 Force max component initial, final = 0.688585 2.14531e-10 Final line search alpha, max atom move = 1 2.14531e-10 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.291 | 15.291 | 15.291 | 0.0 | 86.99 Neigh | 0.76849 | 0.76849 | 0.76849 | 0.0 | 4.37 Comm | 0.34018 | 0.34018 | 0.34018 | 0.0 | 1.94 Output | 0.00040388 | 0.00040388 | 0.00040388 | 0.0 | 0.00 Modify | 0.022278 | 0.022278 | 0.022278 | 0.0 | 0.13 Other | | 1.155 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43424 ave 43424 max 43424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43424 Ave neighs/atom = 374.345 Neighbor list builds = 88 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 514531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 514531 -405.04653 -405.04653 -115.24612 164.21413 18.207656 -528.16014 -405.04653 0 514600 -405.0474 -405.0474 6.0257787 17.320439 5.3484909 -4.5915935 -405.0474 0 514700 -405.04743 -405.04743 -1.0825396 1.6290722 -7.4706315 2.5939405 -405.04743 0 514800 -405.04743 -405.04743 1.3180562 -0.15098386 3.1738881 0.93126443 -405.04743 0 514900 -405.04743 -405.04743 -0.3347205 -0.082040585 -0.71434327 -0.20777765 -405.04743 0 515000 -405.04743 -405.04743 -0.17042752 -0.014277474 -0.36832868 -0.12867641 -405.04743 0 515100 -405.04743 -405.04743 -0.1112913 -0.1342431 -0.1385312 -0.061099594 -405.04743 0 515200 -405.04743 -405.04743 0.040660226 0.030312897 0.029419919 0.062247861 -405.04743 0 515209 -405.04743 -405.04743 0.019019879 -0.0038275761 -0.0069570021 0.067844215 -405.04743 0 Loop time of 15.173 on 1 procs for 678 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 = -405.046534775 -405.047431869 -405.047431869 Force two-norm initial, final = 0.495608 6.85706e-05 Force max component initial, final = 0.450923 5.79282e-05 Final line search alpha, max atom move = 1 5.79282e-05 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.906 | 12.906 | 12.906 | 0.0 | 85.06 Neigh | 0.67728 | 0.67728 | 0.67728 | 0.0 | 4.46 Comm | 0.55056 | 0.55056 | 0.55056 | 0.0 | 3.63 Output | 0.0003233 | 0.0003233 | 0.0003233 | 0.0 | 0.00 Modify | 0.0015833 | 0.0015833 | 0.0015833 | 0.0 | 0.01 Other | | 1.037 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43428 ave 43428 max 43428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43428 Ave neighs/atom = 374.379 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 : 515209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 515209 -405.06904 -405.06904 -50.748105 -6.4522585 63.162474 -208.95453 -405.06904 0 515300 -405.06919 -405.06919 -5.3832062 1.8892603 -10.334308 -7.7045713 -405.06919 0 515400 -405.0692 -405.0692 -0.87077324 -1.6629848 -7.4610023 6.5116674 -405.0692 0 515500 -405.0692 -405.0692 -0.93479787 -1.4259975 -0.80446955 -0.57392651 -405.0692 0 515600 -405.0692 -405.0692 -1.1937312 -1.0840782 -1.3544687 -1.1426468 -405.0692 0 515700 -405.0692 -405.0692 0.073284165 0.10806575 -0.056399424 0.16818617 -405.0692 0 515800 -405.0692 -405.0692 -0.0016053439 0.051265698 -0.036235931 -0.019845799 -405.0692 0 515900 -405.0692 -405.0692 0.0089855957 0.045338966 -0.027170219 0.0087880398 -405.0692 0 516000 -405.0692 -405.0692 0.0015321625 0.0087525194 0.0021717441 -0.0063277761 -405.0692 0 516100 -405.0692 -405.0692 3.167271e-06 -1.4369656e-05 -1.7121518e-05 4.0992987e-05 -405.0692 0 Loop time of 19.4204 on 1 procs for 891 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 = -405.069042476 -405.069195998 -405.069195998 Force two-norm initial, final = 0.196318 6.08244e-08 Force max component initial, final = 0.178381 3.49962e-08 Final line search alpha, max atom move = 1 3.49962e-08 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.033 | 17.033 | 17.033 | 0.0 | 87.71 Neigh | 0.58325 | 0.58325 | 0.58325 | 0.0 | 3.00 Comm | 0.58792 | 0.58792 | 0.58792 | 0.0 | 3.03 Output | 0.021323 | 0.021323 | 0.021323 | 0.0 | 0.11 Modify | 0.0023499 | 0.0023499 | 0.0023499 | 0.0 | 0.01 Other | | 1.192 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 Neighbor list builds = 54 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 516100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 516100 -405.05269 -405.05269 35.320764 -177.0775 127.21188 155.82792 -405.05269 0 516200 -405.05281 -405.05281 -0.41622755 -0.068153477 1.5109867 -2.6915158 -405.05281 0 516300 -405.05281 -405.05281 -3.1797775 -4.3148348 -6.1545875 0.93008967 -405.05281 0 516400 -405.05281 -405.05281 0.20619246 0.45378053 0.91875365 -0.7539568 -405.05281 0 516500 -405.05281 -405.05281 0.03272746 0.19328501 -0.094732359 -0.00037027132 -405.05281 0 516600 -405.05281 -405.05281 0.14215573 0.30951192 -0.044743175 0.16169845 -405.05281 0 516700 -405.05281 -405.05281 -0.0045225111 0.014431124 0.049663082 -0.077661739 -405.05281 0 516800 -405.05281 -405.05281 0.0020769105 -0.088615139 0.030812306 0.064033565 -405.05281 0 516900 -405.05281 -405.05281 4.8117147e-06 3.6353172e-05 3.6659416e-05 -5.8577444e-05 -405.05281 0 517000 -405.05281 -405.05281 -6.8696516e-07 -7.4167941e-07 -6.9011241e-07 -6.2910366e-07 -405.05281 0 517100 -405.05281 -405.05281 6.0197355e-09 6.4451311e-09 8.024286e-09 3.5897893e-09 -405.05281 0 517143 -405.05281 -405.05281 1.5263832e-08 1.7107496e-08 4.526192e-09 2.4157809e-08 -405.05281 0 Loop time of 22.4426 on 1 procs for 1043 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 = -405.052693099 -405.052807525 -405.052807525 Force two-norm initial, final = 0.234504 2.6006e-11 Force max component initial, final = 0.151162 2.06218e-11 Final line search alpha, max atom move = 1 2.06218e-11 Iterations, force evaluations = 1043 2086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.595 | 20.595 | 20.595 | 0.0 | 91.77 Neigh | 0.19569 | 0.19569 | 0.19569 | 0.0 | 0.87 Comm | 0.4439 | 0.4439 | 0.4439 | 0.0 | 1.98 Output | 0.00047803 | 0.00047803 | 0.00047803 | 0.0 | 0.00 Modify | 0.0024946 | 0.0024946 | 0.0024946 | 0.0 | 0.01 Other | | 1.205 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 517143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517143 -405.00075 -405.00075 76.704261 -370.69959 161.20823 439.60415 -405.00075 0 517200 -405.00147 -405.00147 2.4979458 36.51413 9.1354251 -38.155718 -405.00147 0 517300 -405.00149 -405.00149 -0.22003506 2.0167317 1.3544432 -4.0312801 -405.00149 0 517400 -405.00149 -405.00149 1.0875364 1.5368404 3.6002595 -1.8744906 -405.00149 0 517500 -405.00149 -405.00149 0.99458571 0.82884618 1.0611623 1.0937486 -405.00149 0 517600 -405.00149 -405.00149 0.030337262 0.035738011 0.021856761 0.033417014 -405.00149 0 517700 -405.00149 -405.00149 -0.018809488 -0.061778117 -0.025111321 0.030460973 -405.00149 0 517800 -405.00149 -405.00149 -7.8012005e-05 0.00018189798 0.0010541592 -0.0014700932 -405.00149 0 517900 -405.00149 -405.00149 2.2381287e-05 2.2910076e-05 2.178923e-05 2.2444555e-05 -405.00149 0 517911 -405.00149 -405.00149 3.4025868e-08 1.2707595e-07 -2.5680772e-07 2.3180937e-07 -405.00149 0 Loop time of 16.7973 on 1 procs for 768 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 = -405.000750233 -405.001488957 -405.001488957 Force two-norm initial, final = 0.527592 1.37454e-09 Force max component initial, final = 0.375278 2.87153e-10 Final line search alpha, max atom move = 1 2.87153e-10 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.957 | 14.957 | 14.957 | 0.0 | 89.04 Neigh | 0.33793 | 0.33793 | 0.33793 | 0.0 | 2.01 Comm | 0.43158 | 0.43158 | 0.43158 | 0.0 | 2.57 Output | 0.020872 | 0.020872 | 0.020872 | 0.0 | 0.12 Modify | 0.0018344 | 0.0018344 | 0.0018344 | 0.0 | 0.01 Other | | 1.049 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7200 ave 7200 max 7200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43431 ave 43431 max 43431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43431 Ave neighs/atom = 374.405 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 517911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 517911 -404.92051 -404.92051 158.45488 -467.73182 197.77666 745.3198 -404.92051 0 518000 -404.92223 -404.92223 -15.966374 -41.024481 29.819876 -36.694516 -404.92223 0 518100 -404.92224 -404.92224 -5.6673493 -4.2621846 -6.3545869 -6.3852764 -404.92224 0 518200 -404.92224 -404.92224 -0.99794322 -1.7742442 -0.17525625 -1.0443292 -404.92224 0 518300 -404.92224 -404.92224 -0.57756174 -0.44002856 -2.1177874 0.82513079 -404.92224 0 518400 -404.92224 -404.92224 -0.053878717 0.037772908 -0.10505103 -0.094358034 -404.92224 0 518500 -404.92224 -404.92224 0.022414331 0.0058503283 0.061361289 3.1376385e-05 -404.92224 0 518600 -404.92224 -404.92224 -0.021243233 -0.016465812 -0.016523899 -0.030739987 -404.92224 0 518700 -404.92224 -404.92224 -0.013415703 -0.023633552 -0.022354224 0.0057406664 -404.92224 0 518791 -404.92224 -404.92224 -0.0055321715 -0.0095167013 -0.007906331 0.00082651778 -404.92224 0 Loop time of 19.5117 on 1 procs for 880 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 = -404.920506979 -404.92224464 -404.92224464 Force two-norm initial, final = 0.798358 1.12438e-05 Force max component initial, final = 0.636301 8.12786e-06 Final line search alpha, max atom move = 1 8.12786e-06 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.869 | 16.869 | 16.869 | 0.0 | 86.45 Neigh | 0.76812 | 0.76812 | 0.76812 | 0.0 | 3.94 Comm | 0.4631 | 0.4631 | 0.4631 | 0.0 | 2.37 Output | 0.00039291 | 0.00039291 | 0.00039291 | 0.0 | 0.00 Modify | 0.0020907 | 0.0020907 | 0.0020907 | 0.0 | 0.01 Other | | 1.409 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43392 ave 43392 max 43392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43392 Ave neighs/atom = 374.069 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 : 518791 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 518791 -404.82138 -404.82138 202.81599 -547.74259 221.92082 934.26974 -404.82138 0 518800 -404.82346 -404.82346 30.186019 69.746011 -46.126356 66.938402 -404.82346 0 518900 -404.824 -404.824 -2.4750596 -22.651523 -4.6849497 19.911294 -404.824 0 519000 -404.82401 -404.82401 -0.92484765 4.6920466 -1.8394374 -5.6271521 -404.82401 0 519100 -404.82401 -404.82401 -0.43296375 -1.3848065 -2.2625665 2.3484818 -404.82401 0 519200 -404.82401 -404.82401 -1.0268644 -1.047141 -0.89529319 -1.1381588 -404.82401 0 519300 -404.82401 -404.82401 0.10903229 0.32309352 0.1380681 -0.13406476 -404.82401 0 519391 -404.82401 -404.82401 -0.0043759087 -0.0075845781 -0.00471046 -0.00083268791 -404.82401 0 Loop time of 13.636 on 1 procs for 600 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 = -404.821381802 -404.824012315 -404.824012315 Force two-norm initial, final = 0.979699 1.2534e-05 Force max component initial, final = 0.797714 6.47897e-06 Final line search alpha, max atom move = 1 6.47897e-06 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.8 | 11.8 | 11.8 | 0.0 | 86.54 Neigh | 0.71916 | 0.71916 | 0.71916 | 0.0 | 5.27 Comm | 0.33673 | 0.33673 | 0.33673 | 0.0 | 2.47 Output | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.00 Modify | 0.0014257 | 0.0014257 | 0.0014257 | 0.0 | 0.01 Other | | 0.7783 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43407 ave 43407 max 43407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43407 Ave neighs/atom = 374.198 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 : 519391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 519391 -404.7521 -404.7521 136.8997 -9.7455121 -241.46873 661.91336 -404.7521 0 519400 -404.75308 -404.75308 -22.180153 -113.71589 -43.379607 90.555042 -404.75308 0 519500 -404.75336 -404.75336 10.225336 39.953028 -3.0814804 -6.1955395 -404.75336 0 519600 -404.75337 -404.75337 -3.5466007 -4.7383814 -2.1661122 -3.7353085 -404.75337 0 519700 -404.75337 -404.75337 0.24666284 1.5184811 0.18211254 -0.96060508 -404.75337 0 519800 -404.75337 -404.75337 -0.075289412 0.54566732 -1.119357 0.34782143 -404.75337 0 519900 -404.75337 -404.75337 0.0096317918 -0.13437131 -0.04132479 0.20459148 -404.75337 0 520000 -404.75337 -404.75337 0.023895925 0.075230311 0.132354 -0.13589654 -404.75337 0 520023 -404.75337 -404.75337 -0.030438043 -0.037065356 0.022402777 -0.076651549 -404.75337 0 Loop time of 14.2392 on 1 procs for 632 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 = -404.752099678 -404.75337413 -404.75337413 Force two-norm initial, final = 0.629486 8.78848e-05 Force max component initial, final = 0.565259 6.5452e-05 Final line search alpha, max atom move = 1 6.5452e-05 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.327 | 12.327 | 12.327 | 0.0 | 86.57 Neigh | 0.75789 | 0.75789 | 0.75789 | 0.0 | 5.32 Comm | 0.33409 | 0.33409 | 0.33409 | 0.0 | 2.35 Output | 0.00037217 | 0.00037217 | 0.00037217 | 0.0 | 0.00 Modify | 0.0015192 | 0.0015192 | 0.0015192 | 0.0 | 0.01 Other | | 0.8179 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43395 ave 43395 max 43395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43395 Ave neighs/atom = 374.095 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 520023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520023 -404.63309 -404.63309 232.22163 -600.10293 161.57894 1135.1889 -404.63309 0 520100 -404.6366 -404.6366 4.9977204 27.240018 8.0451235 -20.29198 -404.6366 0 520200 -404.63674 -404.63674 -4.559419 -10.962092 5.4870053 -8.2031703 -404.63674 0 520300 -404.63674 -404.63674 1.0007828 0.080687964 3.8793634 -0.95770305 -404.63674 0 520400 -404.63674 -404.63674 0.36409931 0.96049876 0.15484231 -0.023043145 -404.63674 0 520500 -404.63674 -404.63674 -0.30772406 -0.2964055 -0.33073965 -0.29602704 -404.63674 0 520600 -404.63674 -404.63674 -0.044730539 0.22550636 -0.19072104 -0.16897694 -404.63674 0 520700 -404.63674 -404.63674 -0.0071045818 0.016005078 -0.037270714 -4.8109111e-05 -404.63674 0 520783 -404.63674 -404.63674 0.00033315757 -0.0048676523 0.0069072107 -0.0010400857 -404.63674 0 Loop time of 17.1344 on 1 procs for 760 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 = -404.633087969 -404.636742906 -404.636742906 Force two-norm initial, final = 1.14888 7.98807e-06 Force max component initial, final = 0.969534 5.89962e-06 Final line search alpha, max atom move = 1 5.89962e-06 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.762 | 14.762 | 14.762 | 0.0 | 86.15 Neigh | 0.9592 | 0.9592 | 0.9592 | 0.0 | 5.60 Comm | 0.34862 | 0.34862 | 0.34862 | 0.0 | 2.03 Output | 0.00033879 | 0.00033879 | 0.00033879 | 0.0 | 0.00 Modify | 0.0017743 | 0.0017743 | 0.0017743 | 0.0 | 0.01 Other | | 1.063 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43358 ave 43358 max 43358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43358 Ave neighs/atom = 373.776 Neighbor list builds = 109 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 520783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 520783 -404.51823 -404.51823 221.67684 -607.98256 154.44879 1118.5643 -404.51823 0 520800 -404.52126 -404.52126 -357.86389 -382.81374 -281.7038 -409.07415 -404.52126 0 520900 -404.52174 -404.52174 -28.987832 -73.044989 -41.800209 27.881703 -404.52174 0 521000 -404.52175 -404.52175 -1.7775516 0.70663074 -2.4111058 -3.6281798 -404.52175 0 521100 -404.52176 -404.52176 0.384062 0.42558524 1.053568 -0.32696725 -404.52176 0 521200 -404.52176 -404.52176 0.22400293 2.6272201 -1.1019067 -0.85330461 -404.52176 0 521300 -404.52176 -404.52176 -0.018504406 -0.20069766 0.95164909 -0.80646466 -404.52176 0 521400 -404.52176 -404.52176 0.12141299 0.15174643 0.12358205 0.088910491 -404.52176 0 521500 -404.52176 -404.52176 0.10853217 0.015381418 0.085959593 0.22425551 -404.52176 0 521600 -404.52176 -404.52176 -0.028794129 0.023382367 -0.037540851 -0.072223903 -404.52176 0 521700 -404.52176 -404.52176 -1.6389125e-06 -2.230046e-06 -2.3938195e-06 -2.9287187e-07 -404.52176 0 521800 -404.52176 -404.52176 7.9014593e-09 2.8196323e-08 1.0541219e-08 -1.5033164e-08 -404.52176 0 521817 -404.52176 -404.52176 2.9262232e-08 -2.367546e-08 4.6989738e-08 6.4472418e-08 -404.52176 0 Loop time of 21.9543 on 1 procs for 1034 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 = -404.518231941 -404.521756868 -404.521756868 Force two-norm initial, final = 1.13821 7.44547e-11 Force max component initial, final = 0.95552 5.50669e-11 Final line search alpha, max atom move = 1 5.50669e-11 Iterations, force evaluations = 1034 2068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.04 | 19.04 | 19.04 | 0.0 | 86.73 Neigh | 1.1689 | 1.1689 | 1.1689 | 0.0 | 5.32 Comm | 0.51719 | 0.51719 | 0.51719 | 0.0 | 2.36 Output | 0.00054002 | 0.00054002 | 0.00054002 | 0.0 | 0.00 Modify | 0.0023077 | 0.0023077 | 0.0023077 | 0.0 | 0.01 Other | | 1.225 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43330 ave 43330 max 43330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43330 Ave neighs/atom = 373.534 Neighbor list builds = 132 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 521817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 521817 -404.41258 -404.41258 208.77863 -557.90964 144.5372 1039.7083 -404.41258 0 521900 -404.41552 -404.41552 4.8836177 3.5708381 13.971529 -2.8915142 -404.41552 0 522000 -404.41555 -404.41555 -0.69372629 -2.0662787 -2.6318611 2.6169609 -404.41555 0 522100 -404.41556 -404.41556 -3.5205051 -6.7773042 -1.8707086 -1.9135025 -404.41556 0 522200 -404.41556 -404.41556 1.8762598 4.1884225 -1.5024342 2.9427911 -404.41556 0 522300 -404.41556 -404.41556 0.40666374 0.93179999 -0.35319852 0.64138976 -404.41556 0 522400 -404.41556 -404.41556 0.41081117 0.58349157 0.23018786 0.41875408 -404.41556 0 522500 -404.41556 -404.41556 -0.21831082 -0.20938306 -0.17811659 -0.26743279 -404.41556 0 522600 -404.41556 -404.41556 0.017117738 -0.3027254 0.029624253 0.32445437 -404.41556 0 522700 -404.41556 -404.41556 0.0018925446 -0.0021758589 -0.0040117719 0.011865265 -404.41556 0 522800 -404.41556 -404.41556 4.0078138e-06 0.0001968984 -0.00031695694 0.00013208198 -404.41556 0 522819 -404.41556 -404.41556 0.00046002932 0.00050951739 -9.9536445e-06 0.00088052422 -404.41556 0 Loop time of 21.4254 on 1 procs for 1002 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.412579254 -404.415558462 -404.415558462 Force two-norm initial, final = 1.05509 1.65831e-06 Force max component initial, final = 0.888338 7.5223e-07 Final line search alpha, max atom move = 1 7.5223e-07 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.096 | 18.096 | 18.096 | 0.0 | 84.46 Neigh | 1.2157 | 1.2157 | 1.2157 | 0.0 | 5.67 Comm | 0.68854 | 0.68854 | 0.68854 | 0.0 | 3.21 Output | 0.016767 | 0.016767 | 0.016767 | 0.0 | 0.08 Modify | 0.022711 | 0.022711 | 0.022711 | 0.0 | 0.11 Other | | 1.386 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 Neighbor list builds = 149 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 : 522819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 522819 -404.32128 -404.32128 182.10868 -482.90754 124.30232 904.93127 -404.32128 0 522900 -404.32347 -404.32347 25.102309 18.246161 3.518927 53.541838 -404.32347 0 523000 -404.3235 -404.3235 -6.7710973 -6.7548519 -7.7232944 -5.8351455 -404.3235 0 523100 -404.3235 -404.3235 0.59921444 1.4011873 0.9533808 -0.55692475 -404.3235 0 523200 -404.3235 -404.3235 2.2882596 1.7628428 0.97000981 4.1319263 -404.3235 0 523300 -404.3235 -404.3235 1.5512294 -0.010525635 2.1378726 2.5263411 -404.3235 0 523400 -404.3235 -404.3235 -0.27014767 -0.1925366 0.081642535 -0.69954895 -404.3235 0 523500 -404.3235 -404.3235 0.069010582 0.26784492 -0.33094591 0.27013274 -404.3235 0 523600 -404.3235 -404.3235 -0.048597006 0.046800845 0.046559497 -0.23915136 -404.3235 0 523622 -404.3235 -404.3235 0.010193617 -0.0053612869 -0.0046303063 0.040572443 -404.3235 0 Loop time of 16.9057 on 1 procs for 803 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.32127719 -404.323500883 -404.323500883 Force two-norm initial, final = 0.916857 4.74086e-05 Force max component initial, final = 0.773328 3.46682e-05 Final line search alpha, max atom move = 1 3.46682e-05 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.929 | 14.929 | 14.929 | 0.0 | 88.31 Neigh | 0.74775 | 0.74775 | 0.74775 | 0.0 | 4.42 Comm | 0.29458 | 0.29458 | 0.29458 | 0.0 | 1.74 Output | 0.00041628 | 0.00041628 | 0.00041628 | 0.0 | 0.00 Modify | 0.0018072 | 0.0018072 | 0.0018072 | 0.0 | 0.01 Other | | 0.9323 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 Neighbor list builds = 88 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 523622 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 523622 -404.24829 -404.24829 149.84267 -382.83743 105.29521 727.07023 -404.24829 0 523700 -404.24969 -404.24969 -6.1079595 -2.6203038 -7.328775 -8.3747998 -404.24969 0 523800 -404.24971 -404.24971 -1.0069541 -3.7771321 -3.4904085 4.2466785 -404.24971 0 523900 -404.24971 -404.24971 3.0154287 3.5889348 3.3636462 2.0937052 -404.24971 0 524000 -404.24971 -404.24971 0.0098275636 -0.530902 0.47937395 0.081010744 -404.24971 0 524100 -404.24971 -404.24971 0.021196546 0.35593845 -0.049753646 -0.24259517 -404.24971 0 524200 -404.24971 -404.24971 0.65358849 0.75503501 0.46320889 0.74252157 -404.24971 0 524300 -404.24971 -404.24971 -0.049509964 -0.11484685 -0.10534854 0.071665496 -404.24971 0 524400 -404.24971 -404.24971 -0.011755105 -0.01998604 -0.019881087 0.004601811 -404.24971 0 524451 -404.24971 -404.24971 -0.005652897 -0.0079320751 -0.0078153089 -0.001211307 -404.24971 0 Loop time of 17.1134 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 = -404.248286735 -404.249708999 -404.249708999 Force two-norm initial, final = 0.735062 1.24554e-05 Force max component initial, final = 0.621439 6.78173e-06 Final line search alpha, max atom move = 1 6.78173e-06 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.263 | 15.263 | 15.263 | 0.0 | 89.18 Neigh | 0.37894 | 0.37894 | 0.37894 | 0.0 | 2.21 Comm | 0.50667 | 0.50667 | 0.50667 | 0.0 | 2.96 Output | 0.00038314 | 0.00038314 | 0.00038314 | 0.0 | 0.00 Modify | 0.0019164 | 0.0019164 | 0.0019164 | 0.0 | 0.01 Other | | 0.9629 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 524451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 524451 -404.1965 -404.1965 107.77862 -273.41903 75.625532 521.12937 -404.1965 0 524500 -404.19719 -404.19719 4.7462528 9.4180819 8.4607482 -3.6400717 -404.19719 0 524600 -404.19722 -404.19722 2.5639996 5.3302781 0.024772741 2.3369479 -404.19722 0 524700 -404.19722 -404.19722 0.83383546 -0.70153778 -0.035368364 3.2384125 -404.19722 0 524800 -404.19722 -404.19722 -0.32362649 0.098728964 -0.018111588 -1.0514969 -404.19722 0 524900 -404.19722 -404.19722 -1.3428565 0.17343526 -2.9488605 -1.2531441 -404.19722 0 525000 -404.19723 -404.19723 -1.9040336 -1.0178339 -1.6722168 -3.0220501 -404.19723 0 525100 -404.19723 -404.19723 0.016643723 1.3168391 -0.46238789 -0.80452003 -404.19723 0 525200 -404.19723 -404.19723 0.11439988 -0.45036905 0.034409841 0.75915884 -404.19723 0 525300 -404.19723 -404.19723 0.013162772 0.0069516149 0.40526718 -0.37273048 -404.19723 0 525400 -404.19723 -404.19723 0.1966117 0.19153564 0.19789862 0.20040083 -404.19723 0 525500 -404.19723 -404.19723 -0.308144 -0.33650526 -0.4029719 -0.18495484 -404.19723 0 525518 -404.19723 -404.19723 -0.0012538522 -0.00013024138 -0.011464694 0.0078333785 -404.19723 0 Loop time of 22.0165 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 = -404.196499917 -404.19722563 -404.19722563 Force two-norm initial, final = 0.526233 1.39576e-05 Force max component initial, final = 0.445483 9.80103e-06 Final line search alpha, max atom move = 0.5 4.90051e-06 Iterations, force evaluations = 1067 2137 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.239 | 19.239 | 19.239 | 0.0 | 87.38 Neigh | 0.61639 | 0.61639 | 0.61639 | 0.0 | 2.80 Comm | 0.6534 | 0.6534 | 0.6534 | 0.0 | 2.97 Output | 0.00052118 | 0.00052118 | 0.00052118 | 0.0 | 0.00 Modify | 0.022872 | 0.022872 | 0.022872 | 0.0 | 0.10 Other | | 1.485 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 Neighbor list builds = 76 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 525518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 525518 -404.1677 -404.1677 74.087481 -131.32595 44.64972 308.93867 -404.1677 0 525600 -404.16794 -404.16794 4.0258893 6.6588194 4.5276375 0.89121109 -404.16794 0 525700 -404.16794 -404.16794 -1.5218007 -2.4616747 -0.62616234 -1.4775651 -404.16794 0 525800 -404.16794 -404.16794 -0.14831936 -0.094186704 0.6839737 -1.0347451 -404.16794 0 525900 -404.16794 -404.16794 -0.014709464 -0.09128957 0.21360827 -0.16644709 -404.16794 0 526000 -404.16794 -404.16794 0.0023455609 0.021483559 0.034537449 -0.048984325 -404.16794 0 526018 -404.16794 -404.16794 0.0044448759 -0.084670234 0.098157488 -0.00015262597 -404.16794 0 Loop time of 10.4865 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 = linesearch alpha is zero Energy initial, next-to-last, final = -404.16769911 -404.167941463 -404.167941463 Force two-norm initial, final = 0.300313 0.000122204 Force max component initial, final = 0.264125 8.39225e-05 Final line search alpha, max atom move = 0.5 4.19612e-05 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.943 | 8.943 | 8.943 | 0.0 | 85.28 Neigh | 0.57372 | 0.57372 | 0.57372 | 0.0 | 5.47 Comm | 0.36035 | 0.36035 | 0.36035 | 0.0 | 3.44 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.00 Modify | 0.0011084 | 0.0011084 | 0.0011084 | 0.0 | 0.01 Other | | 0.6081 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 526018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526018 -404.16263 -404.16263 11.608793 -22.81935 6.8776515 50.768077 -404.16263 0 526100 -404.16265 -404.16265 1.8835555 1.2507092 2.9522015 1.4477558 -404.16265 0 526200 -404.16265 -404.16265 0.57722506 0.36725712 1.3954744 -0.03105635 -404.16265 0 526300 -404.16265 -404.16265 0.11976614 0.20887434 0.064101508 0.086322558 -404.16265 0 526301 -404.16265 -404.16265 0.11976614 0.20887434 0.064101508 0.086322558 -404.16265 0 Loop time of 5.75726 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 = linesearch alpha is zero Energy initial, next-to-last, final = -404.162630172 -404.162649927 -404.162649927 Force two-norm initial, final = 0.052867 0.00024407 Force max component initial, final = 0.0434067 0.000178593 Final line search alpha, max atom move = 0.125 2.23242e-05 Iterations, force evaluations = 283 569 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0853 | 5.0853 | 5.0853 | 0.0 | 88.33 Neigh | 0.1119 | 0.1119 | 0.1119 | 0.0 | 1.94 Comm | 0.16662 | 0.16662 | 0.16662 | 0.0 | 2.89 Output | 0.00015163 | 0.00015163 | 0.00015163 | 0.0 | 0.00 Modify | 0.00060058 | 0.00060058 | 0.00060058 | 0.0 | 0.01 Other | | 0.3926 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43272 ave 43272 max 43272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43272 Ave neighs/atom = 373.034 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 : 526301 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 526301 -404.18141 -404.18141 -32.212343 100.59755 -22.723232 -174.51135 -404.18141 0 526400 -404.18151 -404.18151 2.7224466 -2.7928452 1.6652031 9.2949819 -404.18151 0 526500 -404.18151 -404.18151 -0.19076403 2.3494432 -0.98997302 -1.9317623 -404.18151 0 526600 -404.18151 -404.18151 0.24472493 1.4594916 -1.9392947 1.2139779 -404.18151 0 526700 -404.18151 -404.18151 0.14523503 0.12356094 0.20265475 0.10948939 -404.18151 0 526800 -404.18151 -404.18151 -0.0033939736 0.030797328 0.015694421 -0.05667367 -404.18151 0 526900 -404.18151 -404.18151 -0.00037703052 0.044160462 -0.043044009 -0.0022475448 -404.18151 0 527000 -404.18151 -404.18151 6.9283791e-07 2.3745745e-06 7.9383038e-07 -1.0898911e-06 -404.18151 0 527026 -404.18151 -404.18151 -2.7762625e-06 -4.1229257e-06 -3.9557256e-06 -2.5013618e-07 -404.18151 0 Loop time of 14.5973 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 = -404.181406238 -404.181513143 -404.181513143 Force two-norm initial, final = 0.181459 8.96917e-08 Force max component initial, final = 0.149211 1.80261e-08 Final line search alpha, max atom move = 1 1.80261e-08 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.116 | 13.116 | 13.116 | 0.0 | 89.86 Neigh | 0.1382 | 0.1382 | 0.1382 | 0.0 | 0.95 Comm | 0.44336 | 0.44336 | 0.44336 | 0.0 | 3.04 Output | 0.00033331 | 0.00033331 | 0.00033331 | 0.0 | 0.00 Modify | 0.017978 | 0.017978 | 0.017978 | 0.0 | 0.12 Other | | 0.881 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43292 ave 43292 max 43292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43292 Ave neighs/atom = 373.207 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 : 527026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527026 -404.22349 -404.22349 -71.610373 224.56404 -43.918075 -395.47709 -404.22349 0 527100 -404.22395 -404.22395 20.494591 40.892379 8.5283493 12.063046 -404.22395 0 527200 -404.22396 -404.22396 2.4837002 1.5245111 3.6474817 2.2791077 -404.22396 0 527300 -404.22396 -404.22396 -1.0677094 -0.90626761 -1.2427372 -1.0541234 -404.22396 0 527400 -404.22396 -404.22396 0.041050037 0.019315961 0.13412049 -0.030286343 -404.22396 0 527500 -404.22396 -404.22396 -0.48400074 -0.85484601 -0.53986643 -0.057289781 -404.22396 0 527600 -404.22396 -404.22396 0.01517187 -0.0082360241 -0.005811291 0.059562926 -404.22396 0 527696 -404.22396 -404.22396 -0.0040778487 0.0089700455 0.0081949401 -0.029398532 -404.22396 0 Loop time of 13.8404 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 = -404.223492556 -404.223957368 -404.223957368 Force two-norm initial, final = 0.406524 3.03146e-05 Force max component initial, final = 0.338129 2.51367e-05 Final line search alpha, max atom move = 1 2.51367e-05 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.549 | 12.549 | 12.549 | 0.0 | 90.67 Neigh | 0.31483 | 0.31483 | 0.31483 | 0.0 | 2.27 Comm | 0.25112 | 0.25112 | 0.25112 | 0.0 | 1.81 Output | 0.0003283 | 0.0003283 | 0.0003283 | 0.0 | 0.00 Modify | 0.0015492 | 0.0015492 | 0.0015492 | 0.0 | 0.01 Other | | 0.7232 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43332 ave 43332 max 43332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43332 Ave neighs/atom = 373.552 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 : 527696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 527696 -404.28766 -404.28766 -117.36206 347.2991 -92.755841 -606.62944 -404.28766 0 527700 -404.28826 -404.28826 476.8078 475.2455 594.17868 360.99921 -404.28826 0 527800 -404.28872 -404.28872 -3.8779938 -8.8133114 -28.702395 25.881725 -404.28872 0 527900 -404.28873 -404.28873 -0.42878966 -1.1894764 0.90589129 -1.0027839 -404.28873 0 528000 -404.28873 -404.28873 -0.13628994 -1.290767 0.40400721 0.47788998 -404.28873 0 528100 -404.28873 -404.28873 0.11118891 0.7154634 0.56476419 -0.94666087 -404.28873 0 528200 -404.28873 -404.28873 -0.010371891 0.064154149 0.016444585 -0.11171441 -404.28873 0 528300 -404.28873 -404.28873 -0.021641669 0.018577138 0.092374387 -0.17587653 -404.28873 0 528400 -404.28873 -404.28873 -0.0033181402 -0.0033397419 -0.0039598261 -0.0026548525 -404.28873 0 528500 -404.28873 -404.28873 -0.00017688419 0.0017979684 0.00011740929 -0.0024460303 -404.28873 0 528600 -404.28873 -404.28873 -2.344613e-09 -1.2186155e-07 3.4358624e-07 -2.2875853e-07 -404.28873 0 528700 -404.28873 -404.28873 -2.5595096e-09 -7.619441e-08 1.5904303e-07 -9.0527151e-08 -404.28873 0 528796 -404.28873 -404.28873 -1.0611674e-08 -1.1467524e-08 -2.9103717e-08 8.7362178e-09 -404.28873 0 Loop time of 22.9833 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 = -404.287664647 -404.288732794 -404.288732794 Force two-norm initial, final = 0.625949 3.13979e-11 Force max component initial, final = 0.518606 2.48795e-11 Final line search alpha, max atom move = 1 2.48795e-11 Iterations, force evaluations = 1100 2200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.83 | 19.83 | 19.83 | 0.0 | 86.28 Neigh | 0.83656 | 0.83656 | 0.83656 | 0.0 | 3.64 Comm | 0.66639 | 0.66639 | 0.66639 | 0.0 | 2.90 Output | 0.00054979 | 0.00054979 | 0.00054979 | 0.0 | 0.00 Modify | 0.018827 | 0.018827 | 0.018827 | 0.0 | 0.08 Other | | 1.631 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43340 ave 43340 max 43340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43340 Ave neighs/atom = 373.621 Neighbor list builds = 102 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 528796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 528796 -404.37147 -404.37147 -157.15493 421.55697 -101.27139 -791.75036 -404.37147 0 528800 -404.37249 -404.37249 603.59328 623.48975 679.78137 507.50873 -404.37249 0 528900 -404.37329 -404.37329 -6.9953978 2.9791966 -24.017694 0.052304144 -404.37329 0 529000 -404.37332 -404.37332 1.7665615 3.0927876 1.8217191 0.38517787 -404.37332 0 529100 -404.37332 -404.37332 -1.2570534 -0.42627506 -6.5623691 3.2174838 -404.37332 0 529200 -404.37332 -404.37332 0.4897826 -0.63413285 0.24420739 1.8592733 -404.37332 0 529300 -404.37332 -404.37332 0.15672051 0.20968754 0.082087541 0.17838645 -404.37332 0 529400 -404.37332 -404.37332 0.042046648 0.21400116 0.071696416 -0.15955763 -404.37332 0 529443 -404.37332 -404.37332 -0.031369271 -0.05998092 0.050296329 -0.084423223 -404.37332 0 Loop time of 13.7761 on 1 procs for 647 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.371473303 -404.373318043 -404.373318043 Force two-norm initial, final = 0.801842 0.00010276 Force max component initial, final = 0.676785 7.21715e-05 Final line search alpha, max atom move = 1 7.21715e-05 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.764 | 11.764 | 11.764 | 0.0 | 85.39 Neigh | 0.68308 | 0.68308 | 0.68308 | 0.0 | 4.96 Comm | 0.47808 | 0.47808 | 0.47808 | 0.0 | 3.47 Output | 0.00034261 | 0.00034261 | 0.00034261 | 0.0 | 0.00 Modify | 0.001478 | 0.001478 | 0.001478 | 0.0 | 0.01 Other | | 0.8491 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43340 ave 43340 max 43340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43340 Ave neighs/atom = 373.621 Neighbor list builds = 92 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 529443 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 529443 -404.47176 -404.47176 -187.33095 500.80374 -119.90646 -942.89015 -404.47176 0 529500 -404.47422 -404.47422 12.716852 -15.439476 61.865962 -8.27593 -404.47422 0 529600 -404.47434 -404.47434 6.4377337 4.1470278 8.2036425 6.9625309 -404.47434 0 529700 -404.47434 -404.47434 -3.127649 -4.7537697 -0.77030079 -3.8588766 -404.47434 0 529800 -404.47434 -404.47434 -0.041030347 0.17760041 0.019881426 -0.32057287 -404.47434 0 529900 -404.47434 -404.47434 0.71125458 0.89357592 0.81631436 0.42387345 -404.47434 0 530000 -404.47434 -404.47434 -0.14988642 0.13500008 -0.23030986 -0.35434948 -404.47434 0 530100 -404.47434 -404.47434 -0.014267903 -0.045734132 -0.0047130047 0.0076434262 -404.47434 0 530200 -404.47434 -404.47434 -0.0035492062 -0.0030940631 -0.0038145761 -0.0037389793 -404.47434 0 530300 -404.47434 -404.47434 -7.0093091e-08 -1.4695561e-06 2.4209678e-07 1.0171801e-06 -404.47434 0 530400 -404.47434 -404.47434 -2.0458953e-08 -6.5178784e-08 -4.3996598e-10 4.2418914e-09 -404.47434 0 530500 -404.47434 -404.47434 -1.1459293e-09 -3.4271592e-09 -6.2790974e-10 6.1728108e-10 -404.47434 0 530512 -404.47434 -404.47434 -1.645756e-09 -1.6759027e-09 -1.798115e-09 -1.4632502e-09 -404.47434 0 Loop time of 22.4556 on 1 procs for 1069 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.471755399 -404.474340692 -404.474340692 Force two-norm initial, final = 0.953606 3.29809e-12 Force max component initial, final = 0.805847 1.53665e-12 Final line search alpha, max atom move = 1 1.53665e-12 Iterations, force evaluations = 1069 2138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.596 | 19.596 | 19.596 | 0.0 | 87.27 Neigh | 0.83263 | 0.83263 | 0.83263 | 0.0 | 3.71 Comm | 0.53457 | 0.53457 | 0.53457 | 0.0 | 2.38 Output | 0.00053477 | 0.00053477 | 0.00053477 | 0.0 | 0.00 Modify | 0.022725 | 0.022725 | 0.022725 | 0.0 | 0.10 Other | | 1.469 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43388 ave 43388 max 43388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43388 Ave neighs/atom = 374.034 Neighbor list builds = 110 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 530512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 530512 -404.58342 -404.58342 -215.84107 550.34272 -139.33157 -1058.5344 -404.58342 0 530600 -404.58661 -404.58661 -17.348419 30.990612 -12.033221 -71.002647 -404.58661 0 530700 -404.58666 -404.58666 1.5145345 4.3419468 -1.9929193 2.194576 -404.58666 0 530800 -404.58666 -404.58666 0.84653597 -1.1044642 -0.056211789 3.7002839 -404.58666 0 530900 -404.58666 -404.58666 -1.1436785 -0.97016079 -0.14804913 -2.3128257 -404.58666 0 531000 -404.58666 -404.58666 -0.5193809 -0.039667383 -0.044287297 -1.474188 -404.58666 0 531100 -404.58666 -404.58666 -0.018599191 -0.070267021 0.039141571 -0.024672123 -404.58666 0 531200 -404.58666 -404.58666 0.020041311 0.015423428 0.026899246 0.017801258 -404.58666 0 531300 -404.58666 -404.58666 0.01168313 0.0053378855 -0.005209471 0.034920975 -404.58666 0 531400 -404.58666 -404.58666 -0.0084075825 -0.026660697 -0.017711482 0.019149431 -404.58666 0 531500 -404.58666 -404.58666 -0.013628308 -0.011220926 -0.015401666 -0.014262333 -404.58666 0 531600 -404.58666 -404.58666 -0.0091239484 -0.0088493079 -0.0093624517 -0.0091600856 -404.58666 0 531700 -404.58666 -404.58666 -1.2090009e-06 -9.9171158e-07 -1.2363819e-06 -1.3989091e-06 -404.58666 0 531800 -404.58666 -404.58666 2.8494308e-09 1.4474908e-09 4.2110946e-10 6.6796921e-09 -404.58666 0 531809 -404.58666 -404.58666 -1.2433948e-09 -5.0184878e-09 -3.9170232e-09 5.2053265e-09 -404.58666 0 Loop time of 26.9094 on 1 procs for 1297 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.583415643 -404.58665739 -404.58665739 Force two-norm initial, final = 1.06525 1.04414e-11 Force max component initial, final = 0.904521 4.44856e-12 Final line search alpha, max atom move = 1 4.44856e-12 Iterations, force evaluations = 1297 2594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.554 | 23.554 | 23.554 | 0.0 | 87.53 Neigh | 0.63995 | 0.63995 | 0.63995 | 0.0 | 2.38 Comm | 0.57603 | 0.57603 | 0.57603 | 0.0 | 2.14 Output | 0.00065994 | 0.00065994 | 0.00065994 | 0.0 | 0.00 Modify | 0.043902 | 0.043902 | 0.043902 | 0.0 | 0.16 Other | | 2.095 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43408 ave 43408 max 43408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43408 Ave neighs/atom = 374.207 Neighbor list builds = 92 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 531809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 531809 -404.70032 -404.70032 -220.231 572.83078 -146.85278 -1086.671 -404.70032 0 531900 -404.70373 -404.70373 -27.79849 -21.245911 -2.9215503 -59.228008 -404.70373 0 532000 -404.70382 -404.70382 5.33426 8.1287209 16.724039 -8.8499801 -404.70382 0 532100 -404.70383 -404.70383 -0.091692714 -0.051878408 0.46392238 -0.68712211 -404.70383 0 532200 -404.70383 -404.70383 -0.58895239 0.025667536 0.53127873 -2.3238034 -404.70383 0 532300 -404.70383 -404.70383 -0.23753859 -0.11107558 -0.19359639 -0.4079438 -404.70383 0 532318 -404.70383 -404.70383 -0.026067031 -0.055076999 0.13424999 -0.15737409 -404.70383 0 Loop time of 11.8554 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 = -404.700319013 -404.703830575 -404.703830575 Force two-norm initial, final = 1.0976 0.000190156 Force max component initial, final = 0.928369 0.00013447 Final line search alpha, max atom move = 1 0.00013447 Iterations, force evaluations = 509 1018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4098 | 9.4098 | 9.4098 | 0.0 | 79.37 Neigh | 1.5207 | 1.5207 | 1.5207 | 0.0 | 12.83 Comm | 0.29621 | 0.29621 | 0.29621 | 0.0 | 2.50 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.00 Modify | 0.0011675 | 0.0011675 | 0.0011675 | 0.0 | 0.01 Other | | 0.6272 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43420 ave 43420 max 43420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43420 Ave neighs/atom = 374.31 Neighbor list builds = 179 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 : 532318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 532318 -404.81451 -404.81451 -225.54415 534.94147 -158.09234 -1053.4816 -404.81451 0 532400 -404.81782 -404.81782 13.919149 16.136726 36.419847 -10.799127 -404.81782 0 532500 -404.81788 -404.81788 -1.0736929 -7.4965126 0.73012391 3.54531 -404.81788 0 532600 -404.81788 -404.81788 0.19311873 -0.67343129 3.3753655 -2.122578 -404.81788 0 532700 -404.81788 -404.81788 -0.24597858 -0.030602342 -0.5851186 -0.1222148 -404.81788 0 532800 -404.81788 -404.81788 -0.069540048 -0.28187142 0.43495181 -0.36170053 -404.81788 0 532900 -404.81788 -404.81788 0.12303441 0.01629605 0.13032099 0.22248619 -404.81788 0 533000 -404.81788 -404.81788 -0.021548648 0.0068675652 -0.03957586 -0.031937648 -404.81788 0 533100 -404.81788 -404.81788 5.8869231e-06 0.00013210354 0.00015578926 -0.00027023202 -404.81788 0 533200 -404.81788 -404.81788 -9.4644988e-08 -3.7416839e-08 -1.6017976e-07 -8.6338368e-08 -404.81788 0 533300 -404.81788 -404.81788 -6.132773e-09 -2.8155384e-08 1.1393497e-09 8.6177156e-09 -404.81788 0 533310 -404.81788 -404.81788 -7.6738049e-09 3.8953214e-09 -1.0906413e-08 -1.6010323e-08 -404.81788 0 Loop time of 21.2614 on 1 procs for 992 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.814510972 -404.817878583 -404.817878583 Force two-norm initial, final = 1.05812 2.06138e-11 Force max component initial, final = 0.89984 1.36775e-11 Final line search alpha, max atom move = 1 1.36775e-11 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.143 | 18.143 | 18.143 | 0.0 | 85.33 Neigh | 1.3177 | 1.3177 | 1.3177 | 0.0 | 6.20 Comm | 0.47975 | 0.47975 | 0.47975 | 0.0 | 2.26 Output | 0.00047374 | 0.00047374 | 0.00047374 | 0.0 | 0.00 Modify | 0.0023334 | 0.0023334 | 0.0023334 | 0.0 | 0.01 Other | | 1.318 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43440 ave 43440 max 43440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43440 Ave neighs/atom = 374.483 Neighbor list builds = 146 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 533310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533310 -404.91707 -404.91707 -193.81487 490.1859 -151.98861 -919.6419 -404.91707 0 533400 -404.91971 -404.91971 -54.16035 -61.419906 -4.1834426 -96.877702 -404.91971 0 533500 -404.91974 -404.91974 0.74120515 6.918883 -3.3392025 -1.3560651 -404.91974 0 533600 -404.91974 -404.91974 -0.58376507 -2.988896 -0.18613377 1.4237346 -404.91974 0 533700 -404.91974 -404.91974 -0.05966411 -0.20805003 -0.12194222 0.15099992 -404.91974 0 533800 -404.91974 -404.91974 0.015609236 0.082447408 0.029337284 -0.064956984 -404.91974 0 533900 -404.91974 -404.91974 0.079935191 -0.11242863 0.064744386 0.28748982 -404.91974 0 533929 -404.91974 -404.91974 -0.06393353 -0.073080971 -0.15605379 0.037334174 -404.91974 0 Loop time of 13.0911 on 1 procs for 619 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.917070577 -404.919738279 -404.919738279 Force two-norm initial, final = 0.935223 0.00015991 Force max component initial, final = 0.785365 0.000133264 Final line search alpha, max atom move = 1 0.000133264 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.329 | 11.329 | 11.329 | 0.0 | 86.54 Neigh | 0.53548 | 0.53548 | 0.53548 | 0.0 | 4.09 Comm | 0.34636 | 0.34636 | 0.34636 | 0.0 | 2.65 Output | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.00 Modify | 0.0014219 | 0.0014219 | 0.0014219 | 0.0 | 0.01 Other | | 0.8784 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43428 ave 43428 max 43428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43428 Ave neighs/atom = 374.379 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 : 533929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 533929 -404.99803 -404.99803 -154.01554 381.36939 -121.64441 -721.77159 -404.99803 0 534000 -404.99964 -404.99964 -17.257651 -4.6480794 -11.780641 -35.344233 -404.99964 0 534100 -404.9997 -404.9997 -2.6060238 -1.064038 -1.9851312 -4.7689022 -404.9997 0 534200 -404.9997 -404.9997 2.0114443 3.5339098 5.1185064 -2.6180835 -404.9997 0 534300 -404.9997 -404.9997 -1.122537 -0.86109692 -0.49508468 -2.0114294 -404.9997 0 534400 -404.9997 -404.9997 -2.6193685 -3.3083994 -3.4683076 -1.0813987 -404.9997 0 534500 -404.9997 -404.9997 0.20593274 0.23302933 0.059836823 0.32493206 -404.9997 0 534600 -404.9997 -404.9997 -0.021278368 0.01513345 -0.018097841 -0.060870711 -404.9997 0 534700 -404.9997 -404.9997 -0.0014019168 0.004180218 -0.00041011146 -0.007975857 -404.9997 0 534800 -404.9997 -404.9997 -0.00069955118 -0.0010784406 0.00048222639 -0.0015024393 -404.9997 0 534900 -404.9997 -404.9997 -0.00069697448 -0.00023979937 -0.00092671598 -0.00092440808 -404.9997 0 535000 -404.9997 -404.9997 -4.8949441e-06 -6.3453915e-05 0.00013164218 -8.2873097e-05 -404.9997 0 535010 -404.9997 -404.9997 -3.0087862e-06 -5.6456854e-06 -4.6464609e-06 1.2657877e-06 -404.9997 0 Loop time of 22.4688 on 1 procs for 1081 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.998033567 -404.99970359 -404.99970359 Force two-norm initial, final = 0.733126 1.01148e-08 Force max component initial, final = 0.616286 4.81884e-09 Final line search alpha, max atom move = 1 4.81884e-09 Iterations, force evaluations = 1081 2162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.097 | 20.097 | 20.097 | 0.0 | 89.44 Neigh | 0.67676 | 0.67676 | 0.67676 | 0.0 | 3.01 Comm | 0.3969 | 0.3969 | 0.3969 | 0.0 | 1.77 Output | 0.00054812 | 0.00054812 | 0.00054812 | 0.0 | 0.00 Modify | 0.018824 | 0.018824 | 0.018824 | 0.0 | 0.08 Other | | 1.279 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43432 ave 43432 max 43432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43432 Ave neighs/atom = 374.414 Neighbor list builds = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 535010 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 535010 -405.04843 -405.04843 -92.181827 247.06969 -81.584669 -442.03051 -405.04843 0 535100 -405.04907 -405.04907 6.848438 3.827182 5.1958841 11.522248 -405.04907 0 535200 -405.04908 -405.04908 5.2008833 5.1440945 3.6252274 6.833328 -405.04908 0 535300 -405.04908 -405.04908 -2.9921085 -2.9210148 -2.5857615 -3.4695494 -405.04908 0 535400 -405.04908 -405.04908 0.10798398 -0.10089022 -0.85525063 1.2800928 -405.04908 0 535500 -405.04908 -405.04908 -0.058854372 -0.11837946 -0.15586566 0.097682005 -405.04908 0 535600 -405.04908 -405.04908 0.19423164 0.34555647 0.019745694 0.21739277 -405.04908 0 535700 -405.04908 -405.04908 0.0045294951 -0.073471406 -0.0043674144 0.091427306 -405.04908 0 535800 -405.04908 -405.04908 3.7954155e-05 -7.7639791e-06 4.4626044e-06 0.00011716384 -405.04908 0 535900 -405.04908 -405.04908 1.2667402e-08 1.7549419e-08 3.6515134e-08 -1.6062348e-08 -405.04908 0 536000 -405.04908 -405.04908 2.4900133e-09 4.3160819e-09 -4.3567612e-09 7.5107191e-09 -405.04908 0 536009 -405.04908 -405.04908 -1.0445632e-08 -2.0219115e-08 3.1254956e-09 -1.4243276e-08 -405.04908 0 Loop time of 21.7981 on 1 procs for 999 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 = -405.048428168 -405.049081423 -405.049081423 Force two-norm initial, final = 0.455831 2.23722e-11 Force max component initial, final = 0.37738 1.7258e-11 Final line search alpha, max atom move = 1 1.7258e-11 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.311 | 19.311 | 19.311 | 0.0 | 88.59 Neigh | 0.68616 | 0.68616 | 0.68616 | 0.0 | 3.15 Comm | 0.47065 | 0.47065 | 0.47065 | 0.0 | 2.16 Output | 0.00047803 | 0.00047803 | 0.00047803 | 0.0 | 0.00 Modify | 0.0024066 | 0.0024066 | 0.0024066 | 0.0 | 0.01 Other | | 1.328 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43410 ave 43410 max 43410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43410 Ave neighs/atom = 374.224 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 : 536009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 536009 -405.06167 -405.06167 -24.370037 78.205871 -37.55939 -113.75659 -405.06167 0 536100 -405.06174 -405.06174 6.3788024 7.7948107 4.0161761 7.3254204 -405.06174 0 536200 -405.06174 -405.06174 -2.5082698 -5.941418 -3.6143411 2.0309495 -405.06174 0 536300 -405.06174 -405.06174 1.4010681 0.58315834 -0.203049 3.823095 -405.06174 0 536400 -405.06174 -405.06174 0.6649641 -0.099117384 0.16981703 1.9241926 -405.06174 0 536500 -405.06174 -405.06174 -0.079045479 -0.16288413 -0.52581775 0.45156544 -405.06174 0 536600 -405.06174 -405.06174 -0.28657081 -0.083616841 -0.64165804 -0.13443753 -405.06174 0 536700 -405.06174 -405.06174 -0.084092779 -0.1649325 -0.19226575 0.10491992 -405.06174 0 536800 -405.06174 -405.06174 -0.03463716 -0.025236398 -0.054163088 -0.024511994 -405.06174 0 536900 -405.06174 -405.06174 0.017983751 -0.0069832698 0.015823362 0.04511116 -405.06174 0 537000 -405.06174 -405.06174 0.011475651 0.007501371 0.024826789 0.0020987929 -405.06174 0 537100 -405.06174 -405.06174 -0.015442782 -0.022654565 -0.02793205 0.0042582678 -405.06174 0 537200 -405.06174 -405.06174 -2.1704085e-06 -3.2561625e-06 -2.543848e-06 -7.1121509e-07 -405.06174 0 537259 -405.06174 -405.06174 -4.2047655e-08 5.8722343e-08 7.0596879e-07 -8.908341e-07 -405.06174 0 Loop time of 27.1073 on 1 procs for 1250 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 = -405.06167079 -405.061742632 -405.061742632 Force two-norm initial, final = 0.129169 9.76377e-10 Force max component initial, final = 0.0971116 7.60502e-10 Final line search alpha, max atom move = 1 7.60502e-10 Iterations, force evaluations = 1250 2500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.376 | 24.376 | 24.376 | 0.0 | 89.93 Neigh | 0.30417 | 0.30417 | 0.30417 | 0.0 | 1.12 Comm | 0.59612 | 0.59612 | 0.59612 | 0.0 | 2.20 Output | 0.00057459 | 0.00057459 | 0.00057459 | 0.0 | 0.00 Modify | 0.0029378 | 0.0029378 | 0.0029378 | 0.0 | 0.01 Other | | 1.827 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43406 ave 43406 max 43406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43406 Ave neighs/atom = 374.19 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 : 537259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537259 -405.03591 -405.03591 43.96136 -98.148281 6.9212709 223.11109 -405.03591 0 537300 -405.03609 -405.03609 -3.9222707 -6.1358489 2.6296203 -8.2605835 -405.03609 0 537400 -405.0361 -405.0361 -0.21541896 0.81496483 -2.6656265 1.2044048 -405.0361 0 537500 -405.0361 -405.0361 0.7982584 0.61517493 1.0119668 0.76763347 -405.0361 0 537600 -405.0361 -405.0361 0.013124525 0.30497944 0.20475562 -0.47036148 -405.0361 0 537700 -405.0361 -405.0361 0.08973397 0.11245746 -0.03153122 0.18827567 -405.0361 0 537789 -405.0361 -405.0361 -0.033475389 -0.051645474 -0.0067563046 -0.04202439 -405.0361 0 Loop time of 11.8077 on 1 procs for 530 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 = -405.035906743 -405.036102788 -405.036102788 Force two-norm initial, final = 0.220311 6.01089e-05 Force max component initial, final = 0.190462 4.4092e-05 Final line search alpha, max atom move = 1 4.4092e-05 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.493 | 10.493 | 10.493 | 0.0 | 88.86 Neigh | 0.40791 | 0.40791 | 0.40791 | 0.0 | 3.45 Comm | 0.28732 | 0.28732 | 0.28732 | 0.0 | 2.43 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.00 Modify | 0.021708 | 0.021708 | 0.021708 | 0.0 | 0.18 Other | | 0.5976 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 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 : 537789 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 537789 -404.97407 -404.97407 123.50265 -254.234 56.685326 568.05662 -404.97407 0 537800 -404.97485 -404.97485 -13.349785 10.359046 -106.96719 56.55879 -404.97485 0 537900 -404.97508 -404.97508 4.7302884 13.326103 3.6160648 -2.7513023 -404.97508 0 538000 -404.97509 -404.97509 -3.4937601 -4.299666 -4.5966269 -1.5849874 -404.97509 0 538100 -404.97509 -404.97509 -1.0954668 -1.5175355 -1.1426635 -0.62620152 -404.97509 0 538200 -404.97509 -404.97509 -0.75656489 -0.26531089 -1.7014532 -0.30293059 -404.97509 0 538300 -404.97509 -404.97509 -0.14434372 -0.29025427 -0.37803914 0.23526225 -404.97509 0 538400 -404.97509 -404.97509 0.0055128672 -0.007464187 -0.049675886 0.073678675 -404.97509 0 538500 -404.97509 -404.97509 0.1231289 0.18192965 0.1671164 0.020340643 -404.97509 0 538600 -404.97509 -404.97509 -0.0044054502 -0.0064021905 -0.0020540837 -0.0047600765 -404.97509 0 538700 -404.97509 -404.97509 -6.3001993e-05 -2.4398281e-05 -0.00012264305 -4.1964651e-05 -404.97509 0 538751 -404.97509 -404.97509 1.5770715e-05 2.6077167e-05 1.255228e-05 8.6826979e-06 -404.97509 0 Loop time of 21.3671 on 1 procs for 962 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 = -404.9740689 -404.975087911 -404.975087911 Force two-norm initial, final = 0.55766 6.98561e-08 Force max component initial, final = 0.484945 2.22675e-08 Final line search alpha, max atom move = 1 2.22675e-08 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.614 | 18.614 | 18.614 | 0.0 | 87.12 Neigh | 0.83918 | 0.83918 | 0.83918 | 0.0 | 3.93 Comm | 0.45432 | 0.45432 | 0.45432 | 0.0 | 2.13 Output | 0.00050879 | 0.00050879 | 0.00050879 | 0.0 | 0.00 Modify | 0.0023637 | 0.0023637 | 0.0023637 | 0.0 | 0.01 Other | | 1.456 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43418 ave 43418 max 43418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43418 Ave neighs/atom = 374.293 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 : 538751 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 538751 -404.88336 -404.88336 166.70698 -419.33681 91.383208 828.07455 -404.88336 0 538800 -404.8854 -404.8854 -36.850224 -63.110423 12.066485 -59.506734 -404.8854 0 538900 -404.88549 -404.88549 7.9316217 8.073445 -3.1297852 18.851205 -404.88549 0 539000 -404.8855 -404.8855 -0.25514908 4.3682232 -3.8084429 -1.3252275 -404.8855 0 539100 -404.8855 -404.8855 0.6564848 1.573098 -1.6712491 2.0676055 -404.8855 0 539200 -404.8855 -404.8855 -0.977403 -0.16634873 -1.4895456 -1.2763147 -404.8855 0 539300 -404.8855 -404.8855 0.20241281 0.22626109 0.23514754 0.1458298 -404.8855 0 539400 -404.8855 -404.8855 0.0018834971 0.022571636 0.0061469244 -0.023068069 -404.8855 0 539405 -404.8855 -404.8855 0.005091597 -0.0013141183 -0.011339066 0.027927975 -404.8855 0 Loop time of 15.263 on 1 procs for 654 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 = -404.883356688 -404.88549902 -404.88549902 Force two-norm initial, final = 0.831072 3.90505e-05 Force max component initial, final = 0.706988 2.38407e-05 Final line search alpha, max atom move = 1 2.38407e-05 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.811 | 12.811 | 12.811 | 0.0 | 83.94 Neigh | 1.2199 | 1.2199 | 1.2199 | 0.0 | 7.99 Comm | 0.42303 | 0.42303 | 0.42303 | 0.0 | 2.77 Output | 0.00033545 | 0.00033545 | 0.00033545 | 0.0 | 0.00 Modify | 0.0015922 | 0.0015922 | 0.0015922 | 0.0 | 0.01 Other | | 0.8067 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43403 ave 43403 max 43403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43403 Ave neighs/atom = 374.164 Neighbor list builds = 131 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 539405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 539405 -404.77312 -404.77312 218.43151 -511.36791 124.25011 1042.4123 -404.77312 0 539500 -404.7763 -404.7763 4.3737497 -0.62201577 -0.8482987 14.591564 -404.7763 0 539600 -404.77632 -404.77632 -4.3748509 -3.5178498 -3.7352724 -5.8714306 -404.77632 0 539700 -404.77632 -404.77632 1.5724106 0.21028454 1.6846944 2.8222529 -404.77632 0 539800 -404.77633 -404.77633 0.088655502 0.24368077 -0.027636598 0.049922337 -404.77633 0 539900 -404.77633 -404.77633 -0.089721137 0.24091607 -0.10345535 -0.40662413 -404.77633 0 540000 -404.77633 -404.77633 -0.0015138751 0.016472911 -0.0085645341 -0.012450002 -404.77633 0 540100 -404.77633 -404.77633 0.017000593 0.035833499 -0.03266836 0.047836639 -404.77633 0 540200 -404.77633 -404.77633 -0.025406458 -0.030857547 -0.03708759 -0.0082742382 -404.77633 0 540300 -404.77633 -404.77633 0.027484877 0.013918764 0.028778667 0.039757201 -404.77633 0 540400 -404.77633 -404.77633 -0.0062644003 0.0018872873 -0.0045294552 -0.016151033 -404.77633 0 540456 -404.77633 -404.77633 -0.0042509362 -0.0056467427 -0.012344931 0.0052388656 -404.77633 0 Loop time of 23.5258 on 1 procs for 1051 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 = -404.773117717 -404.776325291 -404.776325291 Force two-norm initial, final = 1.03904 1.5532e-05 Force max component initial, final = 0.890106 1.05418e-05 Final line search alpha, max atom move = 1 1.05418e-05 Iterations, force evaluations = 1051 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.718 | 20.718 | 20.718 | 0.0 | 88.06 Neigh | 0.9762 | 0.9762 | 0.9762 | 0.0 | 4.15 Comm | 0.46797 | 0.46797 | 0.46797 | 0.0 | 1.99 Output | 0.00049424 | 0.00049424 | 0.00049424 | 0.0 | 0.00 Modify | 0.0030117 | 0.0030117 | 0.0030117 | 0.0 | 0.01 Other | | 1.36 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43399 ave 43399 max 43399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43399 Ave neighs/atom = 374.129 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 : 540456 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 540456 -404.65325 -404.65325 240.13795 -573.11729 133.96776 1159.5634 -404.65325 0 540500 -404.65692 -404.65692 1.641909 36.552189 0.52736218 -32.153824 -404.65692 0 540600 -404.65706 -404.65706 4.3766699 4.2207133 3.5611391 5.3481572 -404.65706 0 540700 -404.65707 -404.65707 -1.2022245 -0.44295772 -1.5986071 -1.5651087 -404.65707 0 540800 -404.65707 -404.65707 -0.11656688 -2.7288141 1.6250115 0.75410197 -404.65707 0 540900 -404.65707 -404.65707 -0.42172704 -0.28445426 0.50997912 -1.490706 -404.65707 0 541000 -404.65707 -404.65707 0.024172939 0.035584686 -0.010903476 0.047837606 -404.65707 0 541100 -404.65707 -404.65707 0.0062265554 0.011963351 0.0074262813 -0.00070996577 -404.65707 0 541200 -404.65707 -404.65707 -0.0011104419 0.014019164 0.010733815 -0.028084305 -404.65707 0 541300 -404.65707 -404.65707 2.4645304e-06 1.7399309e-06 3.3519268e-06 2.3017336e-06 -404.65707 0 541400 -404.65707 -404.65707 5.682383e-08 7.2446376e-08 -2.105907e-07 3.0861581e-07 -404.65707 0 541500 -404.65707 -404.65707 -2.5538792e-08 7.2457815e-09 -3.1072248e-08 -5.2789909e-08 -404.65707 0 541529 -404.65707 -404.65707 5.0615384e-09 7.9567066e-09 -6.2134627e-09 1.3441371e-08 -404.65707 0 Loop time of 23.7661 on 1 procs for 1073 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 = -404.653251697 -404.657072812 -404.657072812 Force two-norm initial, final = 1.15594 1.53872e-11 Force max component initial, final = 0.990314 1.14776e-11 Final line search alpha, max atom move = 1 1.14776e-11 Iterations, force evaluations = 1073 2146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.647 | 20.647 | 20.647 | 0.0 | 86.88 Neigh | 0.9259 | 0.9259 | 0.9259 | 0.0 | 3.90 Comm | 0.60935 | 0.60935 | 0.60935 | 0.0 | 2.56 Output | 0.00055265 | 0.00055265 | 0.00055265 | 0.0 | 0.00 Modify | 0.022897 | 0.022897 | 0.022897 | 0.0 | 0.10 Other | | 1.56 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43362 ave 43362 max 43362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43362 Ave neighs/atom = 373.81 Neighbor list builds = 88 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 541529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 541529 -404.53288 -404.53288 228.73446 -612.59293 133.24474 1165.5516 -404.53288 0 541600 -404.53665 -404.53665 -5.2486592 -2.2679247 -23.642065 10.164012 -404.53665 0 541700 -404.53671 -404.53671 1.2754701 -0.16263118 3.0757866 0.91325491 -404.53671 0 541800 -404.53671 -404.53671 -0.70345674 -1.0750975 -2.5083566 1.4730839 -404.53671 0 541900 -404.53671 -404.53671 -0.83804509 -0.87390634 0.68918206 -2.329411 -404.53671 0 542000 -404.53671 -404.53671 -0.75057097 -1.6882087 1.2745556 -1.8380597 -404.53671 0 542100 -404.53671 -404.53671 0.093218964 0.094046176 -0.24868568 0.4342964 -404.53671 0 542200 -404.53671 -404.53671 0.071293347 0.29776161 0.45081313 -0.53469469 -404.53671 0 542300 -404.53671 -404.53671 0.060515901 0.034791101 0.17708836 -0.030331763 -404.53671 0 542400 -404.53671 -404.53671 -0.012139699 -7.9646834e-05 -0.0021858805 -0.034153569 -404.53671 0 542434 -404.53671 -404.53671 0.019531445 0.023517165 0.004928679 0.030148491 -404.53671 0 Loop time of 19.9195 on 1 procs for 905 steps with 116 atoms 96.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.532878992 -404.536713151 -404.536713151 Force two-norm initial, final = 1.17595 4.17866e-05 Force max component initial, final = 0.995626 2.57489e-05 Final line search alpha, max atom move = 1 2.57489e-05 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.449 | 17.449 | 17.449 | 0.0 | 87.60 Neigh | 0.55896 | 0.55896 | 0.55896 | 0.0 | 2.81 Comm | 0.55426 | 0.55426 | 0.55426 | 0.0 | 2.78 Output | 0.00041938 | 0.00041938 | 0.00041938 | 0.0 | 0.00 Modify | 0.0020916 | 0.0020916 | 0.0020916 | 0.0 | 0.01 Other | | 1.355 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43330 ave 43330 max 43330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43330 Ave neighs/atom = 373.534 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 542434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 542434 -404.41944 -404.41944 232.89031 -569.12552 135.76922 1132.0272 -404.41944 0 542500 -404.42284 -404.42284 6.8557336 15.352133 -8.0871327 13.302201 -404.42284 0 542600 -404.42291 -404.42291 -0.0030257682 2.2423354 4.4593318 -6.7107446 -404.42291 0 542700 -404.42291 -404.42291 -0.19282015 -0.19210205 -1.7950462 1.4086878 -404.42291 0 542800 -404.42291 -404.42291 -2.2372535 -2.16409 -2.7395163 -1.8081543 -404.42291 0 542900 -404.42291 -404.42291 -0.92840446 -2.6819849 0.045353603 -0.14858205 -404.42291 0 543000 -404.42291 -404.42291 0.001616195 -0.0080418304 0.52254954 -0.50965912 -404.42291 0 543100 -404.42291 -404.42291 -0.081124475 -0.057165771 -0.11309583 -0.073111827 -404.42291 0 543200 -404.42291 -404.42291 -0.0037290172 -0.0086397426 0.0024961582 -0.0050434672 -404.42291 0 543300 -404.42291 -404.42291 -0.027221266 -0.015014909 -0.013810822 -0.052838067 -404.42291 0 543400 -404.42291 -404.42291 0.0001334447 0.0020665381 -0.0013000989 -0.00036610508 -404.42291 0 543500 -404.42291 -404.42291 -0.00083346824 -0.0027028716 -0.0033166647 0.0035191316 -404.42291 0 543600 -404.42291 -404.42291 -2.1434216e-08 8.9983412e-08 2.0676637e-07 -3.6105243e-07 -404.42291 0 543700 -404.42291 -404.42291 -5.1532275e-09 -3.9872166e-09 -2.1092055e-08 9.6195896e-09 -404.42291 0 543788 -404.42291 -404.42291 -2.7921178e-09 -1.3313341e-09 -6.2559014e-09 -7.8911803e-10 -404.42291 0 Loop time of 28.8703 on 1 procs for 1354 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 = -404.4194434 -404.422912967 -404.422912967 Force two-norm initial, final = 1.13132 5.78407e-12 Force max component initial, final = 0.967177 5.34534e-12 Final line search alpha, max atom move = 1 5.34534e-12 Iterations, force evaluations = 1354 2708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.514 | 25.514 | 25.514 | 0.0 | 88.37 Neigh | 0.71169 | 0.71169 | 0.71169 | 0.0 | 2.47 Comm | 0.74943 | 0.74943 | 0.74943 | 0.0 | 2.60 Output | 0.016899 | 0.016899 | 0.016899 | 0.0 | 0.06 Modify | 0.0032196 | 0.0032196 | 0.0032196 | 0.0 | 0.01 Other | | 1.875 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43310 ave 43310 max 43310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43310 Ave neighs/atom = 373.362 Neighbor list builds = 80 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 543788 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 543788 -404.31885 -404.31885 200.4497 -515.92118 117.94553 999.32474 -404.31885 0 543800 -404.32105 -404.32105 77.979868 213.81962 -85.396059 105.51604 -404.32105 0 543900 -404.32155 -404.32155 -1.343174 -0.9941648 3.0206121 -6.0559693 -404.32155 0 544000 -404.32155 -404.32155 0.76707947 -1.7383222 -0.12762594 4.1671865 -404.32155 0 544100 -404.32155 -404.32155 -0.66881284 -2.3138373 0.41635742 -0.1089587 -404.32155 0 544200 -404.32155 -404.32155 0.60254059 0.3815521 0.21379024 1.2122794 -404.32155 0 544300 -404.32155 -404.32155 -0.21088158 -1.2398026 0.73404509 -0.1268872 -404.32155 0 544400 -404.32155 -404.32155 0.50950801 1.1475516 0.011514591 0.36945781 -404.32155 0 544500 -404.32155 -404.32155 0.14328116 0.42010181 0.010398494 -0.00065681373 -404.32155 0 544600 -404.32155 -404.32155 -0.21253478 0.0010186734 -0.012560822 -0.62606219 -404.32155 0 544700 -404.32155 -404.32155 -0.12317388 -0.042595343 -0.045147655 -0.28177865 -404.32155 0 544800 -404.32155 -404.32155 -0.028072354 -0.0010862312 -0.0018281441 -0.081302687 -404.32155 0 544900 -404.32155 -404.32155 -0.12419288 -0.11797011 -0.11790352 -0.13670501 -404.32155 0 544965 -404.32155 -404.32155 -0.0015271871 -0.0016075624 -0.0014582621 -0.0015157366 -404.32155 0 Loop time of 24.209 on 1 procs for 1177 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.318847796 -404.321551581 -404.321551581 Force two-norm initial, final = 1.00414 3.90322e-06 Force max component initial, final = 0.853979 1.37433e-06 Final line search alpha, max atom move = 1 1.37433e-06 Iterations, force evaluations = 1177 2354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.824 | 21.824 | 21.824 | 0.0 | 90.15 Neigh | 0.34386 | 0.34386 | 0.34386 | 0.0 | 1.42 Comm | 0.54174 | 0.54174 | 0.54174 | 0.0 | 2.24 Output | 0.00055695 | 0.00055695 | 0.00055695 | 0.0 | 0.00 Modify | 0.023187 | 0.023187 | 0.023187 | 0.0 | 0.10 Other | | 1.476 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 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 : 544965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 544965 -404.23538 -404.23538 170.69424 -426.8049 104.67013 834.2175 -404.23538 0 545000 -404.23712 -404.23712 -50.512622 35.503776 -216.80046 29.758815 -404.23712 0 545100 -404.23724 -404.23724 -3.9682556 -4.0139182 -7.7679587 -0.12288991 -404.23724 0 545200 -404.23724 -404.23724 -1.0841213 -0.56626711 -1.2074304 -1.4786662 -404.23724 0 545300 -404.23724 -404.23724 -2.1195669 -2.9612197 -2.0742292 -1.3232519 -404.23724 0 545400 -404.23724 -404.23724 -0.97924914 -1.4033453 -0.33428659 -1.2001155 -404.23724 0 545500 -404.23724 -404.23724 -0.011578982 0.070549193 0.21845502 -0.32374116 -404.23724 0 545600 -404.23724 -404.23724 -0.19655655 -0.29230628 -0.26568413 -0.031679233 -404.23724 0 545700 -404.23724 -404.23724 0.098170409 0.15730299 0.12691392 0.010294316 -404.23724 0 545800 -404.23724 -404.23724 0.21619452 0.25473138 0.28154819 0.11230399 -404.23724 0 545900 -404.23724 -404.23724 0.034145962 0.050144928 0.04836846 0.0039244978 -404.23724 0 546000 -404.23724 -404.23724 -0.023760415 -0.021795263 -0.021878099 -0.027607882 -404.23724 0 546009 -404.23724 -404.23724 0.024336583 0.046290871 0.045401213 -0.018682335 -404.23724 0 Loop time of 21.6792 on 1 procs for 1044 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.23538075 -404.237243279 -404.237243279 Force two-norm initial, final = 0.837116 5.89587e-05 Force max component initial, final = 0.713025 3.95794e-05 Final line search alpha, max atom move = 1 3.95794e-05 Iterations, force evaluations = 1044 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.142 | 19.142 | 19.142 | 0.0 | 88.29 Neigh | 0.63238 | 0.63238 | 0.63238 | 0.0 | 2.92 Comm | 0.59478 | 0.59478 | 0.59478 | 0.0 | 2.74 Output | 0.00054097 | 0.00054097 | 0.00054097 | 0.0 | 0.00 Modify | 0.083908 | 0.083908 | 0.083908 | 0.0 | 0.39 Other | | 1.226 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 84 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 546009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546009 -404.17234 -404.17234 133.52346 -319.16043 82.930334 636.80047 -404.17234 0 546100 -404.1734 -404.1734 -12.316688 -1.5186114 -0.93927682 -34.492175 -404.1734 0 546200 -404.17341 -404.17341 -1.4366368 -7.0899322 4.6001267 -1.820105 -404.17341 0 546300 -404.17341 -404.17341 -1.4091992 -3.5149805 -0.39334193 -0.31927527 -404.17341 0 546400 -404.17341 -404.17341 -0.63748224 1.4425959 -1.1331205 -2.2219221 -404.17341 0 546500 -404.17341 -404.17341 0.90051189 1.5789196 0.56534464 0.5572714 -404.17341 0 546600 -404.17341 -404.17341 0.59361424 0.5120513 0.18567551 1.0831159 -404.17341 0 546700 -404.17341 -404.17341 0.027322673 0.20341907 -0.12159976 0.00014871098 -404.17341 0 546800 -404.17341 -404.17341 -0.070712575 0.006216584 -0.016546764 -0.20180754 -404.17341 0 546900 -404.17341 -404.17341 -0.004342586 -0.0096879342 -0.0027876125 -0.00055221113 -404.17341 0 546991 -404.17341 -404.17341 0.0021117539 0.0040074014 0.003990135 -0.0016622746 -404.17341 0 Loop time of 20.5979 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 = linesearch alpha is zero Energy initial, next-to-last, final = -404.172337464 -404.173411473 -404.173411473 Force two-norm initial, final = 0.6365 6.17494e-06 Force max component initial, final = 0.544378 3.42668e-06 Final line search alpha, max atom move = 0.5 1.71334e-06 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.981 | 17.981 | 17.981 | 0.0 | 87.30 Neigh | 0.95958 | 0.95958 | 0.95958 | 0.0 | 4.66 Comm | 0.6455 | 0.6455 | 0.6455 | 0.0 | 3.13 Output | 0.00045466 | 0.00045466 | 0.00045466 | 0.0 | 0.00 Modify | 0.018605 | 0.018605 | 0.018605 | 0.0 | 0.09 Other | | 0.9923 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 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 : 546991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 546991 -404.13188 -404.13188 85.285654 -204.61548 49.603703 410.86874 -404.13188 0 547000 -404.13216 -404.13216 65.338797 137.00764 -84.804294 143.81304 -404.13216 0 547100 -404.13233 -404.13233 -2.2815244 -3.3058733 -1.2284643 -2.3102355 -404.13233 0 547200 -404.13233 -404.13233 -1.6203582 0.76567859 -7.0061473 1.3793942 -404.13233 0 547300 -404.13233 -404.13233 1.3759607 2.4676809 1.6439698 0.016231179 -404.13233 0 547400 -404.13233 -404.13233 0.52506754 0.74055329 0.32497242 0.5096769 -404.13233 0 547500 -404.13233 -404.13233 0.25951343 0.29390596 -0.58419945 1.0688338 -404.13233 0 547600 -404.13233 -404.13233 -0.0026404698 0.020506813 -0.0062747522 -0.02215347 -404.13233 0 547700 -404.13233 -404.13233 -0.00051181939 -0.0071579903 0.00850734 -0.0028848078 -404.13233 0 547800 -404.13233 -404.13233 3.9416314e-07 1.0111458e-05 -1.4748991e-05 5.8200218e-06 -404.13233 0 547900 -404.13233 -404.13233 -7.9485259e-08 -5.9336819e-08 4.9918129e-08 -2.2903709e-07 -404.13233 0 548000 -404.13233 -404.13233 4.348346e-09 6.7995591e-09 3.7430603e-10 5.8711728e-09 -404.13233 0 548034 -404.13233 -404.13233 1.262298e-09 4.6403235e-10 -5.536051e-10 3.8764667e-09 -404.13233 0 Loop time of 21.5874 on 1 procs for 1043 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.131877047 -404.132331643 -404.132331643 Force two-norm initial, final = 0.40985 4.0537e-12 Force max component initial, final = 0.351284 3.31415e-12 Final line search alpha, max atom move = 1 3.31415e-12 Iterations, force evaluations = 1043 2086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.166 | 19.166 | 19.166 | 0.0 | 88.78 Neigh | 0.57994 | 0.57994 | 0.57994 | 0.0 | 2.69 Comm | 0.47231 | 0.47231 | 0.47231 | 0.0 | 2.19 Output | 0.0005331 | 0.0005331 | 0.0005331 | 0.0 | 0.00 Modify | 0.022686 | 0.022686 | 0.022686 | 0.0 | 0.11 Other | | 1.346 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 Neighbor list builds = 80 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 548034 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548034 -404.11521 -404.11521 40.692063 -76.476188 20.207047 178.34533 -404.11521 0 548100 -404.11529 -404.11529 -3.6597057 3.2427493 -20.332425 6.1105583 -404.11529 0 548200 -404.11529 -404.11529 2.0617842 0.91255884 2.1538614 3.1189323 -404.11529 0 548300 -404.11529 -404.11529 1.3911328 1.2041655 0.60636994 2.3628628 -404.11529 0 548400 -404.11529 -404.11529 -0.9649152 -1.0633883 -1.6412257 -0.1901316 -404.11529 0 548500 -404.11529 -404.11529 -0.13883864 -0.0276576 0.093375115 -0.48223343 -404.11529 0 548600 -404.11529 -404.11529 -0.033737595 -0.077591056 0.016249803 -0.039871532 -404.11529 0 548700 -404.11529 -404.11529 -0.0015593127 -0.013112333 -0.0057996594 0.014234055 -404.11529 0 548800 -404.11529 -404.11529 0.00025413888 6.8523961e-05 0.00014176922 0.00055212345 -404.11529 0 548883 -404.11529 -404.11529 -5.1518914e-07 -5.0013101e-07 -5.6837053e-07 -4.770659e-07 -404.11529 0 Loop time of 17.2143 on 1 procs for 849 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.115206925 -404.115294299 -404.115294299 Force two-norm initial, final = 0.173679 7.70054e-10 Force max component initial, final = 0.152495 4.85999e-10 Final line search alpha, max atom move = 1 4.85999e-10 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.491 | 15.491 | 15.491 | 0.0 | 89.99 Neigh | 0.20493 | 0.20493 | 0.20493 | 0.0 | 1.19 Comm | 0.39816 | 0.39816 | 0.39816 | 0.0 | 2.31 Output | 0.00038791 | 0.00038791 | 0.00038791 | 0.0 | 0.00 Modify | 0.0019679 | 0.0019679 | 0.0019679 | 0.0 | 0.01 Other | | 1.118 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43260 ave 43260 max 43260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43260 Ave neighs/atom = 372.931 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 : 548883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 548883 -404.12257 -404.12257 -3.7360308 53.009767 -6.81838 -57.399479 -404.12257 0 548900 -404.1226 -404.1226 3.0189277 7.3656435 -4.2183293 5.909469 -404.1226 0 549000 -404.1226 -404.1226 -0.028838562 0.30378246 0.06610829 -0.45640643 -404.1226 0 549100 -404.1226 -404.1226 -1.3970375 -1.5521932 -2.3000261 -0.33889307 -404.1226 0 549200 -404.1226 -404.1226 0.04137818 0.062716676 0.010662902 0.050754962 -404.1226 0 549300 -404.1226 -404.1226 -0.028702092 -0.18282408 -0.12266124 0.21937905 -404.1226 0 549400 -404.1226 -404.1226 0.00069745587 0.0023643286 0.00024465239 -0.00051661343 -404.1226 0 549500 -404.1226 -404.1226 4.9227647e-05 0.00052649995 0.00015788255 -0.00053669955 -404.1226 0 549600 -404.1226 -404.1226 -5.1735702e-07 3.1797451e-06 3.6089248e-07 -5.0927087e-06 -404.1226 0 549689 -404.1226 -404.1226 3.8320844e-08 9.6176545e-08 -8.0195473e-08 9.898146e-08 -404.1226 0 Loop time of 16.2635 on 1 procs for 806 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.122572786 -404.122600402 -404.122600402 Force two-norm initial, final = 0.0724144 1.40234e-10 Force max component initial, final = 0.0490815 8.46386e-11 Final line search alpha, max atom move = 1 8.46386e-11 Iterations, force evaluations = 806 1611 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.509 | 14.509 | 14.509 | 0.0 | 89.21 Neigh | 0.13657 | 0.13657 | 0.13657 | 0.0 | 0.84 Comm | 0.41764 | 0.41764 | 0.41764 | 0.0 | 2.57 Output | 0.020764 | 0.020764 | 0.020764 | 0.0 | 0.13 Modify | 0.0018313 | 0.0018313 | 0.0018313 | 0.0 | 0.01 Other | | 1.178 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43292 ave 43292 max 43292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43292 Ave neighs/atom = 373.207 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 : 549689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 549689 -404.15396 -404.15396 -57.251062 155.218 -27.64307 -299.32812 -404.15396 0 549700 -404.15418 -404.15418 7.2482023 9.5714413 10.994685 1.1784806 -404.15418 0 549800 -404.15422 -404.15422 0.91740771 1.138899 2.0393204 -0.42599627 -404.15422 0 549900 -404.15422 -404.15422 -2.2181023 -5.6101814 -2.2384859 1.1943604 -404.15422 0 550000 -404.15422 -404.15422 0.045463982 0.071775353 0.17906147 -0.11444488 -404.15422 0 550100 -404.15422 -404.15422 0.020226595 0.016905081 0.039587411 0.0041872943 -404.15422 0 550200 -404.15422 -404.15422 0.015154871 -0.020535658 0.011736037 0.054264234 -404.15422 0 550300 -404.15422 -404.15422 0.077274168 0.10404596 0.075922287 0.051854262 -404.15422 0 550338 -404.15422 -404.15422 0.019123115 0.1086695 -0.038693081 -0.012607069 -404.15422 0 Loop time of 13.3869 on 1 procs for 649 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.153955892 -404.154219105 -404.154219105 Force two-norm initial, final = 0.301638 0.000102667 Force max component initial, final = 0.25595 9.29078e-05 Final line search alpha, max atom move = 1 9.29078e-05 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.744 | 11.744 | 11.744 | 0.0 | 87.73 Neigh | 0.37495 | 0.37495 | 0.37495 | 0.0 | 2.80 Comm | 0.4361 | 0.4361 | 0.4361 | 0.0 | 3.26 Output | 0.00035191 | 0.00035191 | 0.00035191 | 0.0 | 0.00 Modify | 0.0015144 | 0.0015144 | 0.0015144 | 0.0 | 0.01 Other | | 0.8296 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43296 ave 43296 max 43296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43296 Ave neighs/atom = 373.241 Neighbor list builds = 41 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 550338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550338 -404.20843 -404.20843 -89.848171 289.73071 -43.183229 -516.092 -404.20843 0 550400 -404.20918 -404.20918 15.641574 15.012207 28.366507 3.5460059 -404.20918 0 550500 -404.2092 -404.2092 3.3175091 3.9149102 1.8058019 4.231815 -404.2092 0 550600 -404.2092 -404.2092 0.35531473 1.7873004 0.46070129 -1.1820575 -404.2092 0 550700 -404.2092 -404.2092 -0.21171963 -0.32115124 -0.074349912 -0.23965775 -404.2092 0 550800 -404.2092 -404.2092 -0.038399019 -0.11182737 -0.17196834 0.16859865 -404.2092 0 550883 -404.2092 -404.2092 -0.040238754 -0.028010486 0.031708797 -0.12441457 -404.2092 0 Loop time of 11.439 on 1 procs for 545 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.208430408 -404.209202664 -404.209202664 Force two-norm initial, final = 0.527351 0.000113367 Force max component initial, final = 0.441265 0.000106383 Final line search alpha, max atom move = 1 0.000106383 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9225 | 9.9225 | 9.9225 | 0.0 | 86.74 Neigh | 0.44265 | 0.44265 | 0.44265 | 0.0 | 3.87 Comm | 0.36019 | 0.36019 | 0.36019 | 0.0 | 3.15 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.00 Modify | 0.0012619 | 0.0012619 | 0.0012619 | 0.0 | 0.01 Other | | 0.7122 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43324 ave 43324 max 43324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43324 Ave neighs/atom = 373.483 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 550883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 550883 -404.28422 -404.28422 -142.74993 368.87141 -78.232059 -718.88914 -404.28422 0 550900 -404.28543 -404.28543 -10.351946 -153.54513 -88.711424 211.20072 -404.28543 0 551000 -404.28569 -404.28569 -1.8056323 -21.553599 14.118901 2.0178022 -404.28569 0 551100 -404.28571 -404.28571 -0.20687338 0.67726114 -0.062069872 -1.2358114 -404.28571 0 551200 -404.28571 -404.28571 -1.0775635 -0.58264911 -3.2374077 0.58736618 -404.28571 0 551300 -404.28571 -404.28571 -0.17305788 -0.12526487 -0.34015859 -0.053750168 -404.28571 0 551400 -404.28571 -404.28571 0.10955907 0.20573835 0.061892649 0.061046199 -404.28571 0 551500 -404.28571 -404.28571 -0.020897887 0.020223915 0.006391521 -0.089309097 -404.28571 0 551585 -404.28571 -404.28571 -0.031331414 -0.034041308 -0.02532771 -0.034625223 -404.28571 0 Loop time of 14.8345 on 1 procs for 702 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.284220238 -404.285709413 -404.285709413 Force two-norm initial, final = 0.721834 6.35348e-05 Force max component initial, final = 0.614596 2.96044e-05 Final line search alpha, max atom move = 1 2.96044e-05 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.793 | 12.793 | 12.793 | 0.0 | 86.24 Neigh | 0.78938 | 0.78938 | 0.78938 | 0.0 | 5.32 Comm | 0.34372 | 0.34372 | 0.34372 | 0.0 | 2.32 Output | 0.00034285 | 0.00034285 | 0.00034285 | 0.0 | 0.00 Modify | 0.0016606 | 0.0016606 | 0.0016606 | 0.0 | 0.01 Other | | 0.9066 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43324 ave 43324 max 43324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43324 Ave neighs/atom = 373.483 Neighbor list builds = 90 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 551585 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 551585 -404.37878 -404.37878 -183.98016 457.93462 -101.09721 -908.77789 -404.37878 0 551600 -404.38062 -404.38062 21.884241 -114.95158 140.97097 39.633329 -404.38062 0 551700 -404.38107 -404.38107 -16.063593 -22.652249 -16.114945 -9.4235863 -404.38107 0 551800 -404.38111 -404.38111 -0.58933561 -13.414972 0.23276628 11.414199 -404.38111 0 551900 -404.38111 -404.38111 -0.04405129 0.11982213 1.1040314 -1.3560074 -404.38111 0 552000 -404.38111 -404.38111 1.320954 0.8682626 1.5102021 1.5843973 -404.38111 0 552100 -404.38111 -404.38111 0.62865075 0.8406887 0.10801544 0.93724811 -404.38111 0 552200 -404.38111 -404.38111 0.015917059 -0.002496016 0.077911883 -0.027664689 -404.38111 0 552300 -404.38111 -404.38111 0.3715321 0.61485753 0.41745615 0.082282611 -404.38111 0 552400 -404.38111 -404.38111 -0.0088990438 -0.0093259328 0.033812988 -0.051184186 -404.38111 0 552432 -404.38111 -404.38111 -0.016801271 0.0086451819 -0.025780057 -0.033268938 -404.38111 0 Loop time of 18.1257 on 1 procs for 847 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.378782533 -404.381111686 -404.381111686 Force two-norm initial, final = 0.907771 4.50336e-05 Force max component initial, final = 0.776822 2.84414e-05 Final line search alpha, max atom move = 1 2.84414e-05 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.588 | 15.588 | 15.588 | 0.0 | 86.00 Neigh | 1.0237 | 1.0237 | 1.0237 | 0.0 | 5.65 Comm | 0.5559 | 0.5559 | 0.5559 | 0.0 | 3.07 Output | 0.00044966 | 0.00044966 | 0.00044966 | 0.0 | 0.00 Modify | 0.0019064 | 0.0019064 | 0.0019064 | 0.0 | 0.01 Other | | 0.956 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43364 ave 43364 max 43364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43364 Ave neighs/atom = 373.828 Neighbor list builds = 132 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 : 552432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 552432 -404.48797 -404.48797 -221.96871 514.94827 -125.29586 -1055.5585 -404.48797 0 552500 -404.49099 -404.49099 37.178177 58.192639 43.996635 9.3452554 -404.49099 0 552600 -404.4911 -404.4911 7.6040006 2.7804709 10.202595 9.8289362 -404.4911 0 552700 -404.4911 -404.4911 -0.29693068 0.53162794 1.0989906 -2.5214106 -404.4911 0 552800 -404.4911 -404.4911 -0.20828998 -0.68820262 -2.3801595 2.4434922 -404.4911 0 552900 -404.4911 -404.4911 -0.66707559 -0.059151552 -1.8218577 -0.12021748 -404.4911 0 553000 -404.4911 -404.4911 0.0081383133 0.26424398 0.11377042 -0.35359945 -404.4911 0 553100 -404.4911 -404.4911 -0.20394713 -0.49515303 -0.50500442 0.38831606 -404.4911 0 553200 -404.4911 -404.4911 0.02776804 0.026045434 0.011607958 0.045650728 -404.4911 0 553300 -404.4911 -404.4911 0.00061249469 -0.0084825425 0.016710958 -0.0063909312 -404.4911 0 553400 -404.4911 -404.4911 -4.2031143e-05 -0.0013622377 -0.0012634957 0.0024996399 -404.4911 0 553500 -404.4911 -404.4911 -5.9044159e-08 4.352806e-07 -6.8336201e-07 7.094894e-08 -404.4911 0 553559 -404.4911 -404.4911 5.1140776e-08 4.2168395e-08 5.1621149e-08 5.9632784e-08 -404.4911 0 Loop time of 23.6124 on 1 procs for 1127 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.48796945 -404.491102987 -404.491102987 Force two-norm initial, final = 1.04782 8.18848e-11 Force max component initial, final = 0.902134 5.09713e-11 Final line search alpha, max atom move = 1 5.09713e-11 Iterations, force evaluations = 1127 2254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.634 | 20.634 | 20.634 | 0.0 | 87.39 Neigh | 1.0153 | 1.0153 | 1.0153 | 0.0 | 4.30 Comm | 0.48636 | 0.48636 | 0.48636 | 0.0 | 2.06 Output | 0.00051093 | 0.00051093 | 0.00051093 | 0.0 | 0.00 Modify | 0.0025816 | 0.0025816 | 0.0025816 | 0.0 | 0.01 Other | | 1.474 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43380 ave 43380 max 43380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43380 Ave neighs/atom = 373.966 Neighbor list builds = 114 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 553559 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 553559 -404.60642 -404.60642 -215.18752 576.12604 -125.64173 -1096.0469 -404.60642 0 553600 -404.60977 -404.60977 30.782982 26.656401 129.85368 -64.161135 -404.60977 0 553700 -404.61001 -404.61001 0.99513165 21.741618 4.7561298 -23.512353 -404.61001 0 553800 -404.61003 -404.61003 0.97780377 9.3449084 -4.1777788 -2.2337183 -404.61003 0 553900 -404.61003 -404.61003 -0.66500172 -0.13098943 0.70108357 -2.5650993 -404.61003 0 554000 -404.61003 -404.61003 -0.097480176 -0.035612213 -0.38884067 0.13201236 -404.61003 0 554100 -404.61003 -404.61003 -0.12028093 -0.1684731 -0.16121441 -0.031155288 -404.61003 0 554200 -404.61003 -404.61003 0.014892927 0.0097822932 0.00095286218 0.033943626 -404.61003 0 554300 -404.61003 -404.61003 0.00055942321 0.0016715599 -0.0033316421 0.0033383518 -404.61003 0 554400 -404.61003 -404.61003 5.7522993e-07 -1.7079665e-06 2.6976403e-06 7.3601598e-07 -404.61003 0 554500 -404.61003 -404.61003 1.7861875e-09 6.925318e-09 -2.5616797e-09 9.9492424e-10 -404.61003 0 554600 -404.61003 -404.61003 2.0926584e-09 2.5873193e-09 5.9088936e-09 -2.2182376e-09 -404.61003 0 554700 -404.61003 -404.61003 -5.2438576e-10 6.4705075e-09 -6.2535666e-09 -1.7900982e-09 -404.61003 0 554712 -404.61003 -404.61003 -4.214472e-09 -4.6959071e-09 -7.6282308e-09 -3.1927794e-10 -404.61003 0 Loop time of 23.9935 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 = -404.606417879 -404.6100267 -404.6100267 Force two-norm initial, final = 1.10522 7.83093e-12 Force max component initial, final = 0.936536 6.51749e-12 Final line search alpha, max atom move = 1 6.51749e-12 Iterations, force evaluations = 1153 2306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.034 | 21.034 | 21.034 | 0.0 | 87.66 Neigh | 0.86115 | 0.86115 | 0.86115 | 0.0 | 3.59 Comm | 0.64249 | 0.64249 | 0.64249 | 0.0 | 2.68 Output | 0.00059819 | 0.00059819 | 0.00059819 | 0.0 | 0.00 Modify | 0.02306 | 0.02306 | 0.02306 | 0.0 | 0.10 Other | | 1.432 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43396 ave 43396 max 43396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43396 Ave neighs/atom = 374.103 Neighbor list builds = 112 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 : 554712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 554712 -404.72724 -404.72724 -226.71162 562.43783 -134.80972 -1107.763 -404.72724 0 554800 -404.73088 -404.73088 -10.631202 -0.4666008 -28.99841 -2.4285956 -404.73088 0 554900 -404.73095 -404.73095 -1.424307 -10.008618 16.128781 -10.393085 -404.73095 0 555000 -404.73096 -404.73096 -0.97133462 1.9800942 -0.78492244 -4.1091756 -404.73096 0 555100 -404.73096 -404.73096 0.21171069 -1.2967605 0.73288327 1.1990093 -404.73096 0 555200 -404.73096 -404.73096 0.11698682 0.072937213 0.69424112 -0.41621789 -404.73096 0 555300 -404.73096 -404.73096 -0.012267003 -0.045634978 0.061144942 -0.052310973 -404.73096 0 555400 -404.73096 -404.73096 0.038744924 0.036865109 0.049828533 0.029541129 -404.73096 0 555500 -404.73096 -404.73096 4.900865e-05 0.00016586008 0.00017961108 -0.00019844522 -404.73096 0 555600 -404.73096 -404.73096 6.4945915e-08 2.4880524e-08 1.0126902e-08 1.5983032e-07 -404.73096 0 555612 -404.73096 -404.73096 3.7495714e-08 -1.1194264e-07 1.254991e-07 9.8930678e-08 -404.73096 0 Loop time of 19.2629 on 1 procs for 900 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.72723999 -404.730957282 -404.730957282 Force two-norm initial, final = 1.11031 1.70694e-10 Force max component initial, final = 0.946349 1.07205e-10 Final line search alpha, max atom move = 1 1.07205e-10 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.623 | 16.623 | 16.623 | 0.0 | 86.30 Neigh | 0.91075 | 0.91075 | 0.91075 | 0.0 | 4.73 Comm | 0.57558 | 0.57558 | 0.57558 | 0.0 | 2.99 Output | 0.00046015 | 0.00046015 | 0.00046015 | 0.0 | 0.00 Modify | 0.018369 | 0.018369 | 0.018369 | 0.0 | 0.10 Other | | 1.135 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7236 ave 7236 max 7236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43444 ave 43444 max 43444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43444 Ave neighs/atom = 374.517 Neighbor list builds = 121 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 : 555612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 555612 -404.8421 -404.8421 -223.38903 504.97257 -121.39004 -1053.7496 -404.8421 0 555700 -404.84542 -404.84542 12.116585 0.64499492 41.788817 -6.0840578 -404.84542 0 555800 -404.84548 -404.84548 2.5046178 4.1741796 2.6771599 0.66251376 -404.84548 0 555900 -404.84548 -404.84548 -0.87671468 -4.3468189 -2.4901434 4.2068183 -404.84548 0 556000 -404.84548 -404.84548 0.91050148 0.81061426 0.92320616 0.99768402 -404.84548 0 556100 -404.84548 -404.84548 -0.13624412 -0.030510876 -0.058700421 -0.31952105 -404.84548 0 556200 -404.84548 -404.84548 -0.079254352 -0.075748301 -0.14970642 -0.01230833 -404.84548 0 556300 -404.84548 -404.84548 0.022214919 0.032313413 0.014630222 0.019701121 -404.84548 0 556400 -404.84548 -404.84548 0.0028903302 0.005055629 0.0048713445 -0.0012559829 -404.84548 0 556500 -404.84548 -404.84548 6.9129677e-06 5.2407244e-06 8.125138e-06 7.3730406e-06 -404.84548 0 556600 -404.84548 -404.84548 -3.5451941e-09 1.3484045e-08 -2.4625936e-08 5.0630843e-10 -404.84548 0 556700 -404.84548 -404.84548 -3.4308222e-09 -5.0763926e-09 -1.676488e-09 -3.539586e-09 -404.84548 0 556790 -404.84548 -404.84548 -1.0783392e-08 -1.1439854e-08 -1.2364129e-08 -8.5461939e-09 -404.84548 0 Loop time of 24.6315 on 1 procs for 1178 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.84210474 -404.845479922 -404.845479922 Force two-norm initial, final = 1.04404 1.75346e-11 Force max component initial, final = 0.900027 1.05597e-11 Final line search alpha, max atom move = 1 1.05597e-11 Iterations, force evaluations = 1178 2356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.596 | 21.596 | 21.596 | 0.0 | 87.68 Neigh | 1.09 | 1.09 | 1.09 | 0.0 | 4.43 Comm | 0.48243 | 0.48243 | 0.48243 | 0.0 | 1.96 Output | 0.0005753 | 0.0005753 | 0.0005753 | 0.0 | 0.00 Modify | 0.023029 | 0.023029 | 0.023029 | 0.0 | 0.09 Other | | 1.44 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43436 ave 43436 max 43436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43436 Ave neighs/atom = 374.448 Neighbor list builds = 118 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 556790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 556790 -404.94149 -404.94149 -190.81841 429.57529 -110.70429 -891.32623 -404.94149 0 556800 -404.94328 -404.94328 37.232529 327.10614 96.211386 -311.61994 -404.94328 0 556900 -404.94397 -404.94397 13.625421 6.5704048 18.913574 15.392285 -404.94397 0 557000 -404.94399 -404.94399 1.8982901 4.7495084 4.3070651 -3.3617033 -404.94399 0 557100 -404.94399 -404.94399 -1.0113382 0.76688348 0.58263424 -4.3835322 -404.94399 0 557200 -404.94399 -404.94399 -0.20260716 -1.7230376 -1.4085406 2.5237567 -404.94399 0 557300 -404.94399 -404.94399 -0.48384111 -0.37152009 -1.0415185 -0.038484756 -404.94399 0 557400 -404.94399 -404.94399 -0.01659392 -0.0087847793 -0.018891346 -0.022105633 -404.94399 0 557500 -404.94399 -404.94399 -0.0047377897 0.0037746446 -0.0084855448 -0.009502469 -404.94399 0 557546 -404.94399 -404.94399 -0.017876665 -0.021552838 -0.013204134 -0.018873022 -404.94399 0 Loop time of 16.3309 on 1 procs for 756 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 = -404.941491263 -404.943991336 -404.943991336 Force two-norm initial, final = 0.885682 2.86501e-05 Force max component initial, final = 0.761152 1.83974e-05 Final line search alpha, max atom move = 1 1.83974e-05 Iterations, force evaluations = 756 1512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.022 | 14.022 | 14.022 | 0.0 | 85.86 Neigh | 0.92032 | 0.92032 | 0.92032 | 0.0 | 5.64 Comm | 0.42492 | 0.42492 | 0.42492 | 0.0 | 2.60 Output | 0.00039792 | 0.00039792 | 0.00039792 | 0.0 | 0.00 Modify | 0.0018501 | 0.0018501 | 0.0018501 | 0.0 | 0.01 Other | | 0.9615 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43444 ave 43444 max 43444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43444 Ave neighs/atom = 374.517 Neighbor list builds = 102 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 557546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 557546 -405.01572 -405.01572 -135.63304 320.76214 -73.420822 -654.24044 -405.01572 0 557600 -405.017 -405.017 -77.60306 -70.016787 -82.85345 -79.938942 -405.017 0 557700 -405.0171 -405.0171 -0.15565242 12.733074 -4.3295826 -8.8704487 -405.0171 0 557800 -405.0171 -405.0171 3.0776784 1.6084509 4.8492277 2.7753566 -405.0171 0 557900 -405.0171 -405.0171 0.59834162 3.3705802 -0.96088771 -0.61466764 -405.0171 0 558000 -405.0171 -405.0171 0.11935079 0.010628439 0.173554 0.17386993 -405.0171 0 558100 -405.0171 -405.0171 0.075370459 0.059425279 0.088270942 0.078415156 -405.0171 0 558200 -405.0171 -405.0171 -0.000467462 -0.0003477391 -0.00036822297 -0.00068642392 -405.0171 0 558300 -405.0171 -405.0171 -2.4603177e-07 -2.6021892e-06 -2.8772395e-06 4.7413334e-06 -405.0171 0 558400 -405.0171 -405.0171 -5.7172941e-08 7.5092174e-09 -1.22583e-07 -5.6445044e-08 -405.0171 0 558500 -405.0171 -405.0171 -4.5433101e-10 -1.1612494e-09 4.9989136e-10 -7.0163501e-10 -405.0171 0 558527 -405.0171 -405.0171 -6.5412228e-10 -2.889589e-10 7.9332481e-10 -2.4667327e-09 -405.0171 0 Loop time of 21.8939 on 1 procs for 981 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 = -405.015719766 -405.017102346 -405.017102346 Force two-norm initial, final = 0.651986 3.01915e-12 Force max component initial, final = 0.5586 2.10638e-12 Final line search alpha, max atom move = 1 2.10638e-12 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.039 | 19.039 | 19.039 | 0.0 | 86.96 Neigh | 0.97864 | 0.97864 | 0.97864 | 0.0 | 4.47 Comm | 0.54183 | 0.54183 | 0.54183 | 0.0 | 2.47 Output | 0.00048399 | 0.00048399 | 0.00048399 | 0.0 | 0.00 Modify | 0.0023372 | 0.0023372 | 0.0023372 | 0.0 | 0.01 Other | | 1.332 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43428 ave 43428 max 43428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43428 Ave neighs/atom = 374.379 Neighbor list builds = 112 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 558527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 558527 -405.05632 -405.05632 -74.283902 161.10416 -29.05037 -354.90549 -405.05632 0 558600 -405.05673 -405.05673 -6.0008934 11.266994 -9.4004481 -19.869226 -405.05673 0 558700 -405.05674 -405.05674 -0.45637675 4.9798966 -3.9059292 -2.4430977 -405.05674 0 558800 -405.05674 -405.05674 0.18289271 -2.107827 2.2671732 0.38933192 -405.05674 0 558900 -405.05674 -405.05674 0.12372854 0.11097711 0.51583514 -0.25562665 -405.05674 0 559000 -405.05674 -405.05674 -0.28811823 -0.4932716 -0.38119138 0.010108285 -405.05674 0 559100 -405.05674 -405.05674 0.091491008 0.039354962 0.070595938 0.16452212 -405.05674 0 559200 -405.05674 -405.05674 -0.0074957112 -0.006885691 -0.0090160876 -0.0065853551 -405.05674 0 559300 -405.05674 -405.05674 5.5495374e-06 4.6148882e-06 7.2615839e-06 4.77214e-06 -405.05674 0 559382 -405.05674 -405.05674 -7.2568734e-09 4.8420034e-10 -5.3511276e-10 -2.1719708e-08 -405.05674 0 Loop time of 18.6538 on 1 procs for 855 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 = -405.056317054 -405.056744845 -405.056744845 Force two-norm initial, final = 0.349241 2.00762e-11 Force max component initial, final = 0.30299 1.85437e-11 Final line search alpha, max atom move = 1 1.85437e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.593 | 16.593 | 16.593 | 0.0 | 88.95 Neigh | 0.49704 | 0.49704 | 0.49704 | 0.0 | 2.66 Comm | 0.53674 | 0.53674 | 0.53674 | 0.0 | 2.88 Output | 0.00039387 | 0.00039387 | 0.00039387 | 0.0 | 0.00 Modify | 0.0021749 | 0.0021749 | 0.0021749 | 0.0 | 0.01 Other | | 1.025 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43422 ave 43422 max 43422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43422 Ave neighs/atom = 374.328 Neighbor list builds = 53 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 559382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559382 -405.05849 -405.05849 1.8841457 -2.728454 18.812979 -10.432088 -405.05849 0 559400 -405.05852 -405.05852 6.9947717 5.0452646 3.7037509 12.2353 -405.05852 0 559500 -405.05852 -405.05852 -4.6007927 -7.3639425 -6.6277612 0.18932567 -405.05852 0 559600 -405.05852 -405.05852 -2.1162764 -0.86275066 -2.8508168 -2.6352617 -405.05852 0 559700 -405.05852 -405.05852 0.28745013 0.27389457 0.39822949 0.19022633 -405.05852 0 559800 -405.05852 -405.05852 0.13009712 0.09316942 0.25933529 0.037786644 -405.05852 0 559815 -405.05852 -405.05852 -0.0076708584 0.0027436458 -0.00087166399 -0.024884557 -405.05852 0 Loop time of 9.44631 on 1 procs for 433 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 = -405.058491115 -405.058523556 -405.058523556 Force two-norm initial, final = 0.0340178 3.45733e-05 Force max component initial, final = 0.0160601 2.12433e-05 Final line search alpha, max atom move = 1 2.12433e-05 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3372 | 8.3372 | 8.3372 | 0.0 | 88.26 Neigh | 0.20997 | 0.20997 | 0.20997 | 0.0 | 2.22 Comm | 0.19431 | 0.19431 | 0.19431 | 0.0 | 2.06 Output | 0.020629 | 0.020629 | 0.020629 | 0.0 | 0.22 Modify | 0.0015583 | 0.0015583 | 0.0015583 | 0.0 | 0.02 Other | | 0.6827 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 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 : 559815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 559815 -405.02231 -405.02231 62.98621 -190.4991 61.740756 317.71698 -405.02231 0 559900 -405.02267 -405.02267 6.1252392 -12.277882 10.112609 20.54099 -405.02267 0 560000 -405.02267 -405.02267 0.26389301 1.7292848 0.95327284 -1.8908786 -405.02267 0 560100 -405.02267 -405.02267 -0.061748152 0.16620725 0.66629841 -1.0177501 -405.02267 0 560200 -405.02267 -405.02267 0.023817011 0.15418301 0.011621048 -0.094353023 -405.02267 0 560300 -405.02267 -405.02267 -0.0031814612 0.087825172 -0.0062250818 -0.091144474 -405.02267 0 560400 -405.02267 -405.02267 0.027003002 0.059325774 0.045834528 -0.024151295 -405.02267 0 560473 -405.02267 -405.02267 0.021378845 0.047051374 0.02157069 -0.0044855286 -405.02267 0 Loop time of 14.3712 on 1 procs for 658 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 = -405.022310136 -405.022672736 -405.022672736 Force two-norm initial, final = 0.335004 4.56031e-05 Force max component initial, final = 0.271225 4.01729e-05 Final line search alpha, max atom move = 1 4.01729e-05 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.801 | 12.801 | 12.801 | 0.0 | 89.07 Neigh | 0.3185 | 0.3185 | 0.3185 | 0.0 | 2.22 Comm | 0.31656 | 0.31656 | 0.31656 | 0.0 | 2.20 Output | 0.00029159 | 0.00029159 | 0.00029159 | 0.0 | 0.00 Modify | 0.0015609 | 0.0015609 | 0.0015609 | 0.0 | 0.01 Other | | 0.9333 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 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 : 560473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 560473 -404.95234 -404.95234 117.39486 -372.05375 100.18084 624.05748 -404.95234 0 560500 -404.95348 -404.95348 -38.215781 -72.066532 28.62019 -71.201002 -404.95348 0 560600 -404.95361 -404.95361 1.1691106 6.7775493 -4.9920488 1.7218313 -404.95361 0 560700 -404.95362 -404.95362 2.773828 3.1407104 0.35205081 4.8287226 -404.95362 0 560800 -404.95362 -404.95362 0.72445392 -0.034992551 1.6568573 0.551497 -404.95362 0 560900 -404.95362 -404.95362 -0.0054216038 0.003010427 -0.073721637 0.054446398 -404.95362 0 561000 -404.95362 -404.95362 -0.011080004 0.11152255 -0.012923018 -0.13183955 -404.95362 0 561094 -404.95362 -404.95362 -0.017173092 -0.013374591 0.016924779 -0.055069463 -404.95362 0 Loop time of 13.6996 on 1 procs for 621 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 = -404.95233721 -404.953616084 -404.953616084 Force two-norm initial, final = 0.652183 5.18551e-05 Force max component initial, final = 0.532765 4.70078e-05 Final line search alpha, max atom move = 1 4.70078e-05 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.157 | 12.157 | 12.157 | 0.0 | 88.74 Neigh | 0.52345 | 0.52345 | 0.52345 | 0.0 | 3.82 Comm | 0.21996 | 0.21996 | 0.21996 | 0.0 | 1.61 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.00 Modify | 0.021852 | 0.021852 | 0.021852 | 0.0 | 0.16 Other | | 0.7772 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7200 ave 7200 max 7200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43415 ave 43415 max 43415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43415 Ave neighs/atom = 374.267 Neighbor list builds = 59 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 : 561094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561094 -404.85698 -404.85698 191.15261 -460.94399 142.21527 892.18656 -404.85698 0 561100 -404.8586 -404.8586 -88.96681 -103.73005 -88.775662 -74.394716 -404.8586 0 561200 -404.85937 -404.85937 -1.7301431 1.6150149 -6.2722526 -0.53319157 -404.85937 0 561300 -404.85939 -404.85939 3.3078155 -0.33191413 14.024521 -3.7691609 -404.85939 0 561400 -404.85939 -404.85939 1.1682096 2.6138556 0.89426571 -0.0034924879 -404.85939 0 561500 -404.85939 -404.85939 -0.62893341 0.19580869 -1.5385125 -0.54409643 -404.85939 0 561600 -404.85939 -404.85939 0.023650317 0.3944485 0.019858862 -0.34335641 -404.85939 0 561700 -404.85939 -404.85939 -0.0079558753 -0.044705925 -0.049515047 0.070353346 -404.85939 0 561800 -404.85939 -404.85939 0.010648439 -0.0060568828 -0.016125273 0.054127472 -404.85939 0 561900 -404.85939 -404.85939 0.015218057 0.00070709925 0.024841698 0.020105374 -404.85939 0 561995 -404.85939 -404.85939 -0.0017408066 -0.0085436386 0.0019668511 0.0013543677 -404.85939 0 Loop time of 19.9724 on 1 procs for 901 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 = -404.856980844 -404.859393739 -404.859393739 Force two-norm initial, final = 0.901756 9.11477e-06 Force max component initial, final = 0.761741 7.29753e-06 Final line search alpha, max atom move = 1 7.29753e-06 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.512 | 17.512 | 17.512 | 0.0 | 87.68 Neigh | 0.67104 | 0.67104 | 0.67104 | 0.0 | 3.36 Comm | 0.4168 | 0.4168 | 0.4168 | 0.0 | 2.09 Output | 0.00044012 | 0.00044012 | 0.00044012 | 0.0 | 0.00 Modify | 0.0021267 | 0.0021267 | 0.0021267 | 0.0 | 0.01 Other | | 1.37 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43400 ave 43400 max 43400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43400 Ave neighs/atom = 374.138 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 : 561995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 561995 -404.74588 -404.74588 224.06928 -544.62715 160.73267 1056.1023 -404.74588 0 562000 -404.74809 -404.74809 22.194466 79.874558 12.404352 -25.695514 -404.74809 0 562100 -404.74913 -404.74913 -23.20702 -54.617455 -28.961853 13.958247 -404.74913 0 562200 -404.74916 -404.74916 0.082496172 1.8716703 1.6920678 -3.3162496 -404.74916 0 562300 -404.74916 -404.74916 -4.0301064 -5.3971708 -2.8077529 -3.8853955 -404.74916 0 562400 -404.74916 -404.74916 -1.5206631 -1.0735127 -2.7702252 -0.71825136 -404.74916 0 562500 -404.74916 -404.74916 -0.48830907 -0.8347172 -0.1520213 -0.47818873 -404.74916 0 562600 -404.74916 -404.74916 0.16311332 0.45072679 0.30190982 -0.26329666 -404.74916 0 562700 -404.74916 -404.74916 -0.008288584 -0.0034501562 0.0035309984 -0.024946594 -404.74916 0 562800 -404.74916 -404.74916 -0.015878983 0.0039751951 -0.0077393911 -0.043872753 -404.74916 0 562876 -404.74916 -404.74916 -0.0053946195 -0.0018089938 -0.010721385 -0.0036534793 -404.74916 0 Loop time of 19.6642 on 1 procs for 881 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 = -404.745884786 -404.749159714 -404.749159714 Force two-norm initial, final = 1.06568 1.40394e-05 Force max component initial, final = 0.901831 9.15571e-06 Final line search alpha, max atom move = 1 9.15571e-06 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.942 | 16.942 | 16.942 | 0.0 | 86.16 Neigh | 1.0507 | 1.0507 | 1.0507 | 0.0 | 5.34 Comm | 0.40486 | 0.40486 | 0.40486 | 0.0 | 2.06 Output | 0.00041628 | 0.00041628 | 0.00041628 | 0.0 | 0.00 Modify | 0.022522 | 0.022522 | 0.022522 | 0.0 | 0.11 Other | | 1.243 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43395 ave 43395 max 43395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43395 Ave neighs/atom = 374.095 Neighbor list builds = 112 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 : 562876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 562876 -404.67865 -404.67865 131.71862 -15.249262 -244.01218 654.4173 -404.67865 0 562900 -404.67973 -404.67973 -16.859567 -80.688905 -15.84351 45.953713 -404.67973 0 563000 -404.67987 -404.67987 7.3859765 -2.0452536 13.323328 10.879855 -404.67987 0 563100 -404.67988 -404.67988 -9.1280993 -12.799842 -8.5103712 -6.0740842 -404.67988 0 563200 -404.67988 -404.67988 -0.809483 -0.87977522 -2.3815779 0.83290406 -404.67988 0 563300 -404.67989 -404.67989 0.23854062 -0.96937448 0.15254986 1.5324465 -404.67989 0 563400 -404.67989 -404.67989 -0.026729892 -0.25456206 0.0065770727 0.16779531 -404.67989 0 563476 -404.67989 -404.67989 0.013600509 0.022085218 0.025158778 -0.0064424704 -404.67989 0 Loop time of 13.5353 on 1 procs for 600 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 = -404.678650913 -404.679885337 -404.679885337 Force two-norm initial, final = 0.62358 3.40555e-05 Force max component initial, final = 0.558924 2.14923e-05 Final line search alpha, max atom move = 1 2.14923e-05 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.747 | 11.747 | 11.747 | 0.0 | 86.79 Neigh | 0.80579 | 0.80579 | 0.80579 | 0.0 | 5.95 Comm | 0.25059 | 0.25059 | 0.25059 | 0.0 | 1.85 Output | 0.00029397 | 0.00029397 | 0.00029397 | 0.0 | 0.00 Modify | 0.0014465 | 0.0014465 | 0.0014465 | 0.0 | 0.01 Other | | 0.7301 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43379 ave 43379 max 43379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43379 Ave neighs/atom = 373.957 Neighbor list builds = 88 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 563476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 563476 -404.55074 -404.55074 240.56984 -596.70315 107.70561 1210.7071 -404.55074 0 563500 -404.55455 -404.55455 40.465251 42.691519 30.275882 48.428352 -404.55455 0 563600 -404.55488 -404.55488 8.4400278 -5.3500407 13.076662 17.593462 -404.55488 0 563700 -404.55488 -404.55488 0.41628281 -1.7532229 2.3139925 0.68807884 -404.55488 0 563800 -404.55488 -404.55488 -2.0355256 -3.9290967 -1.0828017 -1.0946783 -404.55488 0 563900 -404.55488 -404.55488 -0.013655047 -0.14962083 -0.080942019 0.18959771 -404.55488 0 564000 -404.55488 -404.55488 -0.017528879 0.016987958 -0.13515633 0.065581736 -404.55488 0 564100 -404.55488 -404.55488 0.030061957 -0.011702011 0.09582251 0.0060653739 -404.55488 0 564200 -404.55488 -404.55488 -0.017117422 0.0014028218 0.00777671 -0.060531797 -404.55488 0 564300 -404.55488 -404.55488 -1.4785523e-06 -0.00041371618 0.00034160471 6.7675812e-05 -404.55488 0 564400 -404.55488 -404.55488 -1.8058352e-07 -1.1025396e-07 -1.4998391e-07 -2.815127e-07 -404.55488 0 564428 -404.55488 -404.55488 1.7269888e-07 2.3432822e-07 1.1946443e-07 1.6430399e-07 -404.55488 0 Loop time of 21.2488 on 1 procs for 952 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 = -404.550742312 -404.554884316 -404.554884316 Force two-norm initial, final = 1.20466 2.73772e-10 Force max component initial, final = 1.03416 2.00257e-10 Final line search alpha, max atom move = 1 2.00257e-10 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.385 | 18.385 | 18.385 | 0.0 | 86.52 Neigh | 1.0408 | 1.0408 | 1.0408 | 0.0 | 4.90 Comm | 0.46568 | 0.46568 | 0.46568 | 0.0 | 2.19 Output | 0.00047565 | 0.00047565 | 0.00047565 | 0.0 | 0.00 Modify | 0.022861 | 0.022861 | 0.022861 | 0.0 | 0.11 Other | | 1.334 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43330 ave 43330 max 43330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43330 Ave neighs/atom = 373.534 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 : 564428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 564428 -404.43008 -404.43008 240.58391 -588.75707 112.75451 1197.7543 -404.43008 0 564500 -404.43392 -404.43392 45.564406 37.371933 15.877583 83.443703 -404.43392 0 564600 -404.43398 -404.43398 2.4325562 0.51510438 4.5438169 2.2387474 -404.43398 0 564700 -404.43398 -404.43398 -1.8573373 -1.4738708 -1.9130372 -2.1851039 -404.43398 0 564800 -404.43398 -404.43398 1.4103262 1.8211347 1.2268459 1.182998 -404.43398 0 564900 -404.43398 -404.43398 0.29255122 -0.5071021 -0.18122368 1.5659794 -404.43398 0 565000 -404.43398 -404.43398 -0.15137676 -0.5277317 0.29661478 -0.22301335 -404.43398 0 565100 -404.43398 -404.43398 -0.072817633 0.0095877406 0.10281205 -0.33085269 -404.43398 0 565200 -404.43398 -404.43398 -0.030863345 0.039773397 0.20170485 -0.33406828 -404.43398 0 565300 -404.43398 -404.43398 0.0090026795 -0.015096833 -0.014028368 0.056133239 -404.43398 0 565400 -404.43398 -404.43398 -2.891053e-06 -7.7949339e-05 9.3316868e-05 -2.4040688e-05 -404.43398 0 565500 -404.43398 -404.43398 4.7848509e-06 4.9127246e-06 4.3931663e-06 5.0486617e-06 -404.43398 0 565600 -404.43398 -404.43398 8.7365953e-09 7.3108132e-09 4.0785433e-08 -2.188646e-08 -404.43398 0 565646 -404.43398 -404.43398 -1.0031034e-09 2.9634583e-10 -1.0923947e-09 -2.2132614e-09 -404.43398 0 Loop time of 25.9836 on 1 procs for 1218 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 = -404.430080023 -404.433979281 -404.433979281 Force two-norm initial, final = 1.19009 3.19755e-12 Force max component initial, final = 1.02331 1.89062e-12 Final line search alpha, max atom move = 1 1.89062e-12 Iterations, force evaluations = 1218 2436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.933 | 22.933 | 22.933 | 0.0 | 88.26 Neigh | 0.85973 | 0.85973 | 0.85973 | 0.0 | 3.31 Comm | 0.52145 | 0.52145 | 0.52145 | 0.0 | 2.01 Output | 0.00060892 | 0.00060892 | 0.00060892 | 0.0 | 0.00 Modify | 0.039524 | 0.039524 | 0.039524 | 0.0 | 0.15 Other | | 1.629 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43310 ave 43310 max 43310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43310 Ave neighs/atom = 373.362 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 : 565646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 565646 -404.32049 -404.32049 218.02026 -542.30029 106.61718 1089.7439 -404.32049 0 565700 -404.3236 -404.3236 -84.008248 -181.47236 -22.225609 -48.326779 -404.3236 0 565800 -404.3237 -404.3237 3.5160776 13.419965 -2.5919999 -0.27973197 -404.3237 0 565900 -404.3237 -404.3237 1.2809666 -0.44297733 0.26518617 4.0206908 -404.3237 0 566000 -404.3237 -404.3237 -0.43778429 0.88613946 0.3142122 -2.5137045 -404.3237 0 566100 -404.32371 -404.32371 -0.15546614 0.46296511 -0.4227203 -0.50664323 -404.32371 0 566200 -404.32371 -404.32371 0.096508896 0.90677263 -0.31877045 -0.29847549 -404.32371 0 566300 -404.32371 -404.32371 -0.051956295 -0.060119701 0.14727847 -0.24302765 -404.32371 0 566400 -404.32371 -404.32371 -0.077608446 -0.39833689 -0.40419211 0.56970366 -404.32371 0 566500 -404.32371 -404.32371 -0.17975302 -0.40509384 -0.17011657 0.035951345 -404.32371 0 566582 -404.32371 -404.32371 0.034588537 0.049753698 0.046739538 0.0072723747 -404.32371 0 Loop time of 19.3969 on 1 procs for 936 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.320494573 -404.323705073 -404.323705073 Force two-norm initial, final = 1.08579 6.08867e-05 Force max component initial, final = 0.931222 4.25359e-05 Final line search alpha, max atom move = 1 4.25359e-05 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.195 | 17.195 | 17.195 | 0.0 | 88.65 Neigh | 0.68038 | 0.68038 | 0.68038 | 0.0 | 3.51 Comm | 0.46273 | 0.46273 | 0.46273 | 0.0 | 2.39 Output | 0.00043035 | 0.00043035 | 0.00043035 | 0.0 | 0.00 Modify | 0.022601 | 0.022601 | 0.022601 | 0.0 | 0.12 Other | | 1.036 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 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 : 566582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 566582 -404.22678 -404.22678 191.1479 -465.32579 99.502964 939.26653 -404.22678 0 566600 -404.22879 -404.22879 -69.365264 -48.023811 10.122366 -170.19435 -404.22879 0 566700 -404.22912 -404.22912 7.8179219 17.402798 -8.3540543 14.405022 -404.22912 0 566800 -404.22912 -404.22912 -1.1925439 -3.1008751 4.8585391 -5.3352957 -404.22912 0 566900 -404.22913 -404.22913 3.0974016 1.7548067 2.8192055 4.7181927 -404.22913 0 567000 -404.22913 -404.22913 -1.5025009 -0.49574444 -3.5547303 -0.45702796 -404.22913 0 567100 -404.22913 -404.22913 -0.01810004 -0.40644813 0.059474994 0.29267301 -404.22913 0 567200 -404.22913 -404.22913 -0.28926293 -0.2639406 0.69058281 -1.294431 -404.22913 0 567300 -404.22913 -404.22913 0.039078543 0.014008141 0.28880352 -0.18557604 -404.22913 0 567350 -404.22913 -404.22913 0.078175618 0.043031133 0.025084397 0.16641132 -404.22913 0 Loop time of 16.1233 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 = -404.226775661 -404.229127423 -404.229127423 Force two-norm initial, final = 0.935386 0.000149804 Force max component initial, final = 0.802814 0.000142221 Final line search alpha, max atom move = 1 0.000142221 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.942 | 13.942 | 13.942 | 0.0 | 86.47 Neigh | 0.73956 | 0.73956 | 0.73956 | 0.0 | 4.59 Comm | 0.35668 | 0.35668 | 0.35668 | 0.0 | 2.21 Output | 0.00039625 | 0.00039625 | 0.00039625 | 0.0 | 0.00 Modify | 0.0017426 | 0.0017426 | 0.0017426 | 0.0 | 0.01 Other | | 1.083 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 Neighbor list builds = 88 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 567350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 567350 -404.15258 -404.15258 156.05143 -366.81504 83.322241 751.64709 -404.15258 0 567400 -404.15402 -404.15402 13.589795 27.021615 3.4651278 10.282643 -404.15402 0 567500 -404.15406 -404.15406 -4.6639036 -5.1893982 -8.1354644 -0.6668483 -404.15406 0 567600 -404.15407 -404.15407 -0.32138175 -2.9709677 -2.2971908 4.3040132 -404.15407 0 567700 -404.15407 -404.15407 0.50647983 -0.11620878 1.365948 0.26970023 -404.15407 0 567800 -404.15407 -404.15407 -0.20248009 0.019433187 0.10661586 -0.73348932 -404.15407 0 567900 -404.15407 -404.15407 0.22906139 0.30757436 0.29649429 0.083115515 -404.15407 0 568000 -404.15407 -404.15407 0.20461851 0.28321657 0.26514761 0.065491357 -404.15407 0 568100 -404.15407 -404.15407 0.1261828 -0.5926246 -0.0073712873 0.9785443 -404.15407 0 568200 -404.15407 -404.15407 -0.46027611 -1.4787972 -1.0709143 1.1688832 -404.15407 0 568300 -404.15407 -404.15407 -0.33900166 -0.047759866 -0.63824664 -0.33099849 -404.15407 0 568400 -404.15407 -404.15407 -0.18025123 -0.15034651 0.14392029 -0.53432746 -404.15407 0 568500 -404.15407 -404.15407 0.13670816 -0.12523903 0.039185868 0.49617763 -404.15407 0 568600 -404.15407 -404.15407 -0.005470019 -0.0012992097 -0.0059873588 -0.0091234885 -404.15407 0 568700 -404.15407 -404.15407 0.00010944689 0.00029934991 0.00016730025 -0.00013830948 -404.15407 0 568800 -404.15407 -404.15407 5.9084609e-08 -1.6592747e-05 1.9575282e-05 -2.8052806e-06 -404.15407 0 568900 -404.15407 -404.15407 1.5096843e-08 2.735825e-09 1.2444219e-08 3.0110483e-08 -404.15407 0 568938 -404.15407 -404.15407 3.0214756e-09 -7.963501e-08 2.4805199e-08 6.3894238e-08 -404.15407 0 Loop time of 32.5601 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 = -404.152581625 -404.154067304 -404.154067304 Force two-norm initial, final = 0.746399 9.05806e-11 Force max component initial, final = 0.64257 6.80992e-11 Final line search alpha, max atom move = 1 6.80992e-11 Iterations, force evaluations = 1588 3176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.901 | 28.901 | 28.901 | 0.0 | 88.76 Neigh | 0.84018 | 0.84018 | 0.84018 | 0.0 | 2.58 Comm | 0.66927 | 0.66927 | 0.66927 | 0.0 | 2.06 Output | 0.00077796 | 0.00077796 | 0.00077796 | 0.0 | 0.00 Modify | 0.04432 | 0.04432 | 0.04432 | 0.0 | 0.14 Other | | 2.104 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 104 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 : 568938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 568938 -404.10048 -404.10048 108.73946 -258.80429 54.675113 530.34755 -404.10048 0 569000 -404.1012 -404.1012 3.7225584 4.6013559 6.0893407 0.47697859 -404.1012 0 569100 -404.10122 -404.10122 2.3577026 -0.48201387 2.6497016 4.90542 -404.10122 0 569200 -404.10122 -404.10122 0.75087355 0.68027975 -1.9674456 3.5397865 -404.10122 0 569300 -404.10122 -404.10122 1.693941 2.2539072 0.83528207 1.9926336 -404.10122 0 569400 -404.10122 -404.10122 0.24312923 -0.095026704 -0.30471205 1.1291264 -404.10122 0 569500 -404.10122 -404.10122 -0.82348393 -1.0551231 -1.0512487 -0.36408003 -404.10122 0 569600 -404.10122 -404.10122 -0.059312057 0.11428214 -0.052138647 -0.24007967 -404.10122 0 569700 -404.10122 -404.10122 -0.048144914 -0.046072043 -0.064273914 -0.034088787 -404.10122 0 569763 -404.10122 -404.10122 -0.012677064 -0.0064603286 -0.018878108 -0.012692755 -404.10122 0 Loop time of 17.0801 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 = -404.100483569 -404.101222886 -404.101222886 Force two-norm initial, final = 0.52626 2.31035e-05 Force max component initial, final = 0.453456 1.61419e-05 Final line search alpha, max atom move = 1 1.61419e-05 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.995 | 14.995 | 14.995 | 0.0 | 87.79 Neigh | 0.4948 | 0.4948 | 0.4948 | 0.0 | 2.90 Comm | 0.45736 | 0.45736 | 0.45736 | 0.0 | 2.68 Output | 0.00042009 | 0.00042009 | 0.00042009 | 0.0 | 0.00 Modify | 0.022314 | 0.022314 | 0.022314 | 0.0 | 0.13 Other | | 1.11 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 569763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 569763 -404.07198 -404.07198 67.490905 -131.41086 29.598804 304.28477 -404.07198 0 569800 -404.07219 -404.07219 1.4142065 4.4669836 6.7749388 -6.9993028 -404.07219 0 569900 -404.07221 -404.07221 -0.56372475 -0.26887161 3.6219067 -5.0442094 -404.07221 0 570000 -404.07221 -404.07221 -0.22221589 -1.2244956 0.23490271 0.32294518 -404.07221 0 570100 -404.07221 -404.07221 0.0061254177 -0.039506181 0.15978212 -0.10189968 -404.07221 0 570200 -404.07221 -404.07221 -0.02196737 -0.056895074 -0.01873608 0.0097290449 -404.07221 0 570300 -404.07221 -404.07221 -0.00058173754 0.024068403 0.018494721 -0.044308336 -404.07221 0 570400 -404.07221 -404.07221 -0.0031467972 0.019067369 0.0021683965 -0.030676157 -404.07221 0 570450 -404.07221 -404.07221 0.00036599548 0.010007174 0.039949898 -0.048859086 -404.07221 0 Loop time of 14.0581 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 = -404.071977344 -404.072212057 -404.072212057 Force two-norm initial, final = 0.295353 6.41886e-05 Force max component initial, final = 0.260195 4.17784e-05 Final line search alpha, max atom move = 1 4.17784e-05 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.324 | 12.324 | 12.324 | 0.0 | 87.67 Neigh | 0.33634 | 0.33634 | 0.33634 | 0.0 | 2.39 Comm | 0.37397 | 0.37397 | 0.37397 | 0.0 | 2.66 Output | 0.00033283 | 0.00033283 | 0.00033283 | 0.0 | 0.00 Modify | 0.0015922 | 0.0015922 | 0.0015922 | 0.0 | 0.01 Other | | 1.022 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 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 : 570450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 570450 -404.0677 -404.0677 10.046333 -17.516386 4.4182143 43.237171 -404.0677 0 570500 -404.06771 -404.06771 -1.1862355 -2.6030568 -1.3447731 0.38912337 -404.06771 0 570600 -404.06771 -404.06771 -1.1252437 2.1772367 -1.5706079 -3.98236 -404.06771 0 570700 -404.06771 -404.06771 0.032027097 -1.5362706 -0.24874939 1.8811013 -404.06771 0 570800 -404.06771 -404.06771 0.28796091 0.11637747 -0.23767462 0.98517987 -404.06771 0 570900 -404.06771 -404.06771 -0.00096355047 -0.032037018 0.0074775401 0.021668826 -404.06771 0 571000 -404.06771 -404.06771 0.00021565269 0.00033298847 7.6388479e-05 0.00023758111 -404.06771 0 571100 -404.06771 -404.06771 -3.2240495e-07 -1.6648184e-07 -8.0899976e-07 8.2667387e-09 -404.06771 0 571200 -404.06771 -404.06771 -2.3221839e-09 -1.6144927e-10 -1.0445461e-08 3.6403581e-09 -404.06771 0 571300 -404.06771 -404.06771 -3.5557815e-09 2.0260862e-10 -8.5596014e-09 -2.3103516e-09 -404.06771 0 571306 -404.06771 -404.06771 -1.3738987e-09 -1.4820406e-09 -2.1272772e-09 -5.1237844e-10 -404.06771 0 Loop time of 17.1549 on 1 procs for 856 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.067697332 -404.067714402 -404.067714402 Force two-norm initial, final = 0.0454903 2.95026e-12 Force max component initial, final = 0.0369745 1.81916e-12 Final line search alpha, max atom move = 1 1.81916e-12 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.456 | 15.456 | 15.456 | 0.0 | 90.10 Neigh | 0.1131 | 0.1131 | 0.1131 | 0.0 | 0.66 Comm | 0.39179 | 0.39179 | 0.39179 | 0.0 | 2.28 Output | 0.00042915 | 0.00042915 | 0.00042915 | 0.0 | 0.00 Modify | 0.0018549 | 0.0018549 | 0.0018549 | 0.0 | 0.01 Other | | 1.191 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43272 ave 43272 max 43272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43272 Ave neighs/atom = 373.034 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 571306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 571306 -404.08786 -404.08786 -20.079408 106.41518 2.2933053 -168.94671 -404.08786 0 571400 -404.08797 -404.08797 4.8676247 13.135741 4.7786696 -3.3115366 -404.08797 0 571500 -404.08797 -404.08797 1.1467268 4.0026209 0.53648125 -1.0989219 -404.08797 0 571600 -404.08797 -404.08797 -0.079922797 -0.14604136 -0.77042366 0.67669663 -404.08797 0 571700 -404.08797 -404.08797 -0.035991405 0.019450496 -0.10422363 -0.023201079 -404.08797 0 571800 -404.08797 -404.08797 0.012299207 0.0088841511 0.018799783 0.0092136877 -404.08797 0 571900 -404.08797 -404.08797 0.0024778153 0.00068670286 0.00061618797 0.0061305551 -404.08797 0 572000 -404.08797 -404.08797 -3.6778071e-05 -0.00021549859 -0.0014003017 0.0015054661 -404.08797 0 572048 -404.08797 -404.08797 -7.1505061e-07 2.993647e-05 3.2925199e-05 -6.500682e-05 -404.08797 0 Loop time of 15.0681 on 1 procs for 742 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.087863082 -404.087971452 -404.087971452 Force two-norm initial, final = 0.179802 1.16532e-07 Force max component initial, final = 0.144477 5.55929e-08 Final line search alpha, max atom move = 1 5.55929e-08 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.407 | 13.407 | 13.407 | 0.0 | 88.98 Neigh | 0.22931 | 0.22931 | 0.22931 | 0.0 | 1.52 Comm | 0.44989 | 0.44989 | 0.44989 | 0.0 | 2.99 Output | 0.00033379 | 0.00033379 | 0.00033379 | 0.0 | 0.00 Modify | 0.0017102 | 0.0017102 | 0.0017102 | 0.0 | 0.01 Other | | 0.9797 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43292 ave 43292 max 43292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43292 Ave neighs/atom = 373.207 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 : 572048 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572048 -404.1319 -404.1319 -69.956508 228.14831 -24.644352 -413.37348 -404.1319 0 572100 -404.13239 -404.13239 25.018772 23.769981 -2.8469667 54.133301 -404.13239 0 572200 -404.1324 -404.1324 0.240675 -2.1493947 0.098214233 2.7732055 -404.1324 0 572300 -404.1324 -404.1324 -0.37222899 0.43680691 0.41133201 -1.9648259 -404.1324 0 572400 -404.1324 -404.1324 -0.080922909 -0.022211864 -0.025429557 -0.19512731 -404.1324 0 572500 -404.1324 -404.1324 -0.44489665 -0.83768251 -0.5748783 0.077870866 -404.1324 0 572600 -404.1324 -404.1324 -0.12788705 0.038280971 -0.0035753456 -0.41836677 -404.1324 0 572700 -404.1324 -404.1324 -0.017215203 0.0093776176 0.0031516786 -0.064174907 -404.1324 0 572800 -404.1324 -404.1324 -0.030057081 -0.050740864 -0.050236927 0.010806547 -404.1324 0 572864 -404.1324 -404.1324 0.0032378235 0.00029767398 -0.012384039 0.021799836 -404.1324 0 Loop time of 16.7834 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 = -404.131897582 -404.1324027 -404.1324027 Force two-norm initial, final = 0.421034 2.31744e-05 Force max component initial, final = 0.353493 1.86429e-05 Final line search alpha, max atom move = 1 1.86429e-05 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.927 | 14.927 | 14.927 | 0.0 | 88.94 Neigh | 0.36457 | 0.36457 | 0.36457 | 0.0 | 2.17 Comm | 0.42631 | 0.42631 | 0.42631 | 0.0 | 2.54 Output | 0.00041461 | 0.00041461 | 0.00041461 | 0.0 | 0.00 Modify | 0.022245 | 0.022245 | 0.022245 | 0.0 | 0.13 Other | | 1.043 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43308 ave 43308 max 43308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43308 Ave neighs/atom = 373.345 Neighbor list builds = 50 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 572864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 572864 -404.19866 -404.19866 -113.96733 338.10117 -43.643897 -636.35927 -404.19866 0 572900 -404.19973 -404.19973 24.222778 23.482131 24.143085 25.043119 -404.19973 0 573000 -404.19981 -404.19981 -4.6633871 -7.9615194 -6.7395307 0.71088877 -404.19981 0 573100 -404.19981 -404.19981 -0.17891341 -1.3862371 -0.36439994 1.2138968 -404.19981 0 573200 -404.19981 -404.19981 -0.030873587 -0.25505505 -0.45124041 0.6136747 -404.19981 0 573300 -404.19981 -404.19981 -0.158326 -0.099362662 -0.053162676 -0.32245265 -404.19981 0 573400 -404.19981 -404.19981 -0.081617957 0.02653906 0.058407964 -0.3298009 -404.19981 0 573500 -404.19981 -404.19981 0.06383258 0.040203674 0.057999761 0.093294304 -404.19981 0 573600 -404.19981 -404.19981 -0.11911755 -0.14501476 -0.14424013 -0.068097773 -404.19981 0 573700 -404.19981 -404.19981 -0.66436899 0.10563508 -0.53358512 -1.5651569 -404.19981 0 573800 -404.19981 -404.19981 -0.0228989 -0.19187238 0.032599285 0.090576396 -404.19981 0 573900 -404.19981 -404.19981 0.083784978 0.16396058 0.11599532 -0.028600964 -404.19981 0 574000 -404.19981 -404.19981 0.14101886 0.23813536 0.23525691 -0.050335681 -404.19981 0 574100 -404.19981 -404.19981 0.034358657 -0.0022682016 -0.0011083945 0.10645257 -404.19981 0 574152 -404.19981 -404.19981 -0.0046203047 -0.0063108978 -0.0034303179 -0.0041196984 -404.19981 0 Loop time of 26.2887 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 = -404.198658807 -404.199808847 -404.199808847 Force two-norm initial, final = 0.641646 1.28763e-05 Force max component initial, final = 0.544132 5.3948e-06 Final line search alpha, max atom move = 1 5.3948e-06 Iterations, force evaluations = 1288 2575 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.401 | 23.401 | 23.401 | 0.0 | 89.02 Neigh | 0.57568 | 0.57568 | 0.57568 | 0.0 | 2.19 Comm | 0.60823 | 0.60823 | 0.60823 | 0.0 | 2.31 Output | 0.021022 | 0.021022 | 0.021022 | 0.0 | 0.08 Modify | 0.023197 | 0.023197 | 0.023197 | 0.0 | 0.09 Other | | 1.659 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43332 ave 43332 max 43332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43332 Ave neighs/atom = 373.552 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 574152 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574152 -404.28589 -404.28589 -189.31291 400.70483 -104.08436 -864.5592 -404.28589 0 574200 -404.28782 -404.28782 -18.548423 -23.005027 -0.73953196 -31.900709 -404.28782 0 574300 -404.28793 -404.28793 -6.2152701 8.8017418 -18.799411 -8.6481411 -404.28793 0 574400 -404.28793 -404.28793 0.86261658 1.5422469 -1.03175 2.0773528 -404.28793 0 574500 -404.28793 -404.28793 -0.16933565 -0.74387529 0.22309971 0.012768612 -404.28793 0 574600 -404.28793 -404.28793 0.12217623 -0.50496571 1.382058 -0.51056359 -404.28793 0 574700 -404.28793 -404.28793 -0.18843036 0.13082272 0.0028763636 -0.69899017 -404.28793 0 574752 -404.28793 -404.28793 -0.065688036 -0.074441574 -0.086925194 -0.03569734 -404.28793 0 Loop time of 12.5525 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 = -404.285889921 -404.287927465 -404.287927465 Force two-norm initial, final = 0.850851 0.000107897 Force max component initial, final = 0.73916 7.43096e-05 Final line search alpha, max atom move = 1 7.43096e-05 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.012 | 11.012 | 11.012 | 0.0 | 87.72 Neigh | 0.421 | 0.421 | 0.421 | 0.0 | 3.35 Comm | 0.32828 | 0.32828 | 0.32828 | 0.0 | 2.62 Output | 0.00027943 | 0.00027943 | 0.00027943 | 0.0 | 0.00 Modify | 0.0013669 | 0.0013669 | 0.0013669 | 0.0 | 0.01 Other | | 0.7899 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43320 ave 43320 max 43320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43320 Ave neighs/atom = 373.448 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 574752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 574752 -404.39065 -404.39065 -205.86796 482.52659 -97.981419 -1002.1491 -404.39065 0 574800 -404.39333 -404.39333 45.110574 -35.943572 41.423434 129.85186 -404.39333 0 574900 -404.39349 -404.39349 -19.595743 -43.019184 -13.1956 -2.5724449 -404.39349 0 575000 -404.3935 -404.3935 3.1762982 -1.141824 7.6007256 3.0699929 -404.3935 0 575100 -404.3935 -404.3935 -0.66356932 0.50284793 -1.736307 -0.75724891 -404.3935 0 575200 -404.3935 -404.3935 -0.20092756 0.50108737 -0.65784901 -0.44602105 -404.3935 0 575300 -404.3935 -404.3935 0.035381069 0.080661645 -0.080983936 0.1064655 -404.3935 0 575400 -404.3935 -404.3935 -0.079490844 -0.10180689 -0.10047446 -0.036191186 -404.3935 0 575428 -404.3935 -404.3935 -0.027633255 -0.024539716 -0.043896513 -0.014463536 -404.3935 0 Loop time of 14.4965 on 1 procs for 676 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.390646551 -404.393495823 -404.393495823 Force two-norm initial, final = 0.991973 5.68686e-05 Force max component initial, final = 0.856635 3.75188e-05 Final line search alpha, max atom move = 1 3.75188e-05 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.517 | 12.517 | 12.517 | 0.0 | 86.35 Neigh | 0.87619 | 0.87619 | 0.87619 | 0.0 | 6.04 Comm | 0.26579 | 0.26579 | 0.26579 | 0.0 | 1.83 Output | 0.00038362 | 0.00038362 | 0.00038362 | 0.0 | 0.00 Modify | 0.0015054 | 0.0015054 | 0.0015054 | 0.0 | 0.01 Other | | 0.8355 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43372 ave 43372 max 43372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43372 Ave neighs/atom = 373.897 Neighbor list builds = 104 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 : 575428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 575428 -404.50821 -404.50821 -234.00213 531.36294 -107.99764 -1125.3717 -404.50821 0 575500 -404.51175 -404.51175 36.346285 62.85894 32.07362 14.106296 -404.51175 0 575600 -404.5118 -404.5118 -1.3603282 -3.0392509 -0.20228095 -0.83945274 -404.5118 0 575700 -404.5118 -404.5118 -1.9881272 -4.9485585 -1.4377786 0.42195549 -404.5118 0 575800 -404.5118 -404.5118 -0.078817961 -0.0059187335 0.16140911 -0.39194426 -404.5118 0 575900 -404.5118 -404.5118 0.03942277 -0.096728004 -0.042240903 0.25723722 -404.5118 0 576000 -404.5118 -404.5118 0.011967571 -0.031833317 -0.0018979729 0.069634002 -404.5118 0 576100 -404.5118 -404.5118 -0.040490262 -0.064511351 -0.047641225 -0.0093182099 -404.5118 0 576140 -404.5118 -404.5118 -0.00029663462 -0.0043793469 -0.0052970213 0.0087864643 -404.5118 0 Loop time of 15.1975 on 1 procs for 712 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.508210217 -404.511801261 -404.511801261 Force two-norm initial, final = 1.10917 1.05784e-05 Force max component initial, final = 0.961774 7.51016e-06 Final line search alpha, max atom move = 1 7.51016e-06 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.159 | 13.159 | 13.159 | 0.0 | 86.58 Neigh | 0.76006 | 0.76006 | 0.76006 | 0.0 | 5.00 Comm | 0.34083 | 0.34083 | 0.34083 | 0.0 | 2.24 Output | 0.020714 | 0.020714 | 0.020714 | 0.0 | 0.14 Modify | 0.0015604 | 0.0015604 | 0.0015604 | 0.0 | 0.01 Other | | 0.9157 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43400 ave 43400 max 43400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43400 Ave neighs/atom = 374.138 Neighbor list builds = 99 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 : 576140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576140 -404.63254 -404.63254 -234.49394 563.72345 -105.21742 -1161.9879 -404.63254 0 576200 -404.63635 -404.63635 -51.632242 -19.386323 -22.361348 -113.14905 -404.63635 0 576300 -404.63651 -404.63651 3.9374938 -0.53422841 8.2292848 4.117425 -404.63651 0 576400 -404.63652 -404.63652 0.71142829 -0.37748596 1.5619838 0.94978706 -404.63652 0 576500 -404.63652 -404.63652 0.20552361 0.53309064 0.12986864 -0.04638844 -404.63652 0 576600 -404.63652 -404.63652 -0.27755722 -0.32746931 -0.17964037 -0.32556197 -404.63652 0 576700 -404.63652 -404.63652 -0.0011940451 0.0087366258 -0.10737385 0.095055091 -404.63652 0 576800 -404.63652 -404.63652 0.042241878 0.045873912 0.023662289 0.057189432 -404.63652 0 576819 -404.63652 -404.63652 -0.045752571 -0.041812776 -0.033012151 -0.062432787 -404.63652 0 Loop time of 14.4661 on 1 procs for 679 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.632542425 -404.636516014 -404.636516014 Force two-norm initial, final = 1.15124 8.06267e-05 Force max component initial, final = 0.992845 5.33536e-05 Final line search alpha, max atom move = 1 5.33536e-05 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.548 | 12.548 | 12.548 | 0.0 | 86.74 Neigh | 0.71882 | 0.71882 | 0.71882 | 0.0 | 4.97 Comm | 0.40214 | 0.40214 | 0.40214 | 0.0 | 2.78 Output | 0.000319 | 0.000319 | 0.000319 | 0.0 | 0.00 Modify | 0.0015364 | 0.0015364 | 0.0015364 | 0.0 | 0.01 Other | | 0.7957 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43448 ave 43448 max 43448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43448 Ave neighs/atom = 374.552 Neighbor list builds = 82 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 576819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 576819 -404.75635 -404.75635 -228.4424 531.00626 -91.054005 -1125.2795 -404.75635 0 576900 -404.76013 -404.76013 -19.08214 -21.562373 -13.992195 -21.691851 -404.76013 0 577000 -404.76022 -404.76022 -9.8083818 -4.853594 -35.532216 10.960665 -404.76022 0 577100 -404.76023 -404.76023 1.8755888 1.465744 2.1482444 2.0127778 -404.76023 0 577200 -404.76023 -404.76023 1.3015236 1.8878631 0.70294055 1.3137671 -404.76023 0 577300 -404.76023 -404.76023 -0.47112355 -0.7971374 -0.52291178 -0.093321471 -404.76023 0 577400 -404.76023 -404.76023 -0.046924839 -0.023673401 -0.078686325 -0.038414793 -404.76023 0 577477 -404.76023 -404.76023 -0.0019047489 -0.003872552 -0.0014387505 -0.00040294434 -404.76023 0 Loop time of 14.6594 on 1 procs for 658 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 = -404.756349116 -404.760228411 -404.760228411 Force two-norm initial, final = 1.11034 4.34508e-06 Force max component initial, final = 0.961271 3.30651e-06 Final line search alpha, max atom move = 1 3.30651e-06 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.684 | 12.684 | 12.684 | 0.0 | 86.53 Neigh | 0.79473 | 0.79473 | 0.79473 | 0.0 | 5.42 Comm | 0.35783 | 0.35783 | 0.35783 | 0.0 | 2.44 Output | 0.00029445 | 0.00029445 | 0.00029445 | 0.0 | 0.00 Modify | 0.001544 | 0.001544 | 0.001544 | 0.0 | 0.01 Other | | 0.8208 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43464 ave 43464 max 43464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43464 Ave neighs/atom = 374.69 Neighbor list builds = 92 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 577477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 577477 -404.87081 -404.87081 -216.16362 467.93417 -81.978668 -1034.4463 -404.87081 0 577500 -404.87358 -404.87358 -54.172951 -116.72633 9.2361137 -55.028634 -404.87358 0 577600 -404.87407 -404.87407 4.6796551 -41.649579 25.083522 30.605023 -404.87407 0 577700 -404.87411 -404.87411 3.3664752 3.1731301 -0.067626472 6.993922 -404.87411 0 577800 -404.87411 -404.87411 -1.85879 -3.4494786 -0.63368258 -1.4932087 -404.87411 0 577900 -404.87411 -404.87411 0.080964741 -0.14835187 0.092026341 0.29921975 -404.87411 0 578000 -404.87411 -404.87411 -0.062196095 0.27873208 -0.16694847 -0.2983719 -404.87411 0 578100 -404.87411 -404.87411 -0.043747947 -0.012366879 -0.071945542 -0.04693142 -404.87411 0 578200 -404.87411 -404.87411 -3.2631844e-05 -6.1104717e-07 -5.0653632e-05 -4.6630852e-05 -404.87411 0 578300 -404.87411 -404.87411 4.7859118e-08 -2.2348123e-07 2.3888057e-07 1.2817802e-07 -404.87411 0 578317 -404.87411 -404.87411 1.7081051e-07 9.0056002e-08 2.3142862e-07 1.9094691e-07 -404.87411 0 Loop time of 17.8867 on 1 procs for 840 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.870805003 -404.874107639 -404.874107639 Force two-norm initial, final = 1.01338 3.09648e-10 Force max component initial, final = 0.883492 1.97641e-10 Final line search alpha, max atom move = 1 1.97641e-10 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.465 | 15.465 | 15.465 | 0.0 | 86.46 Neigh | 0.89918 | 0.89918 | 0.89918 | 0.0 | 5.03 Comm | 0.45404 | 0.45404 | 0.45404 | 0.0 | 2.54 Output | 0.00042892 | 0.00042892 | 0.00042892 | 0.0 | 0.00 Modify | 0.0019555 | 0.0019555 | 0.0019555 | 0.0 | 0.01 Other | | 1.066 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43444 ave 43444 max 43444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43444 Ave neighs/atom = 374.517 Neighbor list builds = 112 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 578317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578317 -404.96605 -404.96605 -170.97705 377.87714 -50.064618 -840.74368 -404.96605 0 578400 -404.96825 -404.96825 21.825491 30.151437 21.679575 13.645462 -404.96825 0 578500 -404.9683 -404.9683 -0.059825682 8.301936 -5.0335183 -3.4478948 -404.9683 0 578600 -404.96831 -404.96831 -1.2794161 -0.48790239 -7.3696323 4.0192864 -404.96831 0 578700 -404.96831 -404.96831 -0.80564168 -2.5933271 0.96364442 -0.78724232 -404.96831 0 578800 -404.96831 -404.96831 -0.51947729 -0.57635565 -0.34113523 -0.64094098 -404.96831 0 578900 -404.96831 -404.96831 -0.023720097 -0.040359815 -0.013635468 -0.01716501 -404.96831 0 578915 -404.96831 -404.96831 0.049357657 0.036451321 0.042749029 0.068872621 -404.96831 0 Loop time of 13.0192 on 1 procs for 598 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.966051701 -404.96830816 -404.96830816 Force two-norm initial, final = 0.822993 8.2589e-05 Force max component initial, final = 0.717922 5.88199e-05 Final line search alpha, max atom move = 1 5.88199e-05 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.98 | 10.98 | 10.98 | 0.0 | 84.34 Neigh | 0.87863 | 0.87863 | 0.87863 | 0.0 | 6.75 Comm | 0.30447 | 0.30447 | 0.30447 | 0.0 | 2.34 Output | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.00 Modify | 0.038101 | 0.038101 | 0.038101 | 0.0 | 0.29 Other | | 0.8175 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43428 ave 43428 max 43428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43428 Ave neighs/atom = 374.379 Neighbor list builds = 110 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 578915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 578915 -405.03257 -405.03257 -121.44431 238.05596 -18.207412 -584.18147 -405.03257 0 579000 -405.03366 -405.03366 -13.030272 2.4632041 -12.558933 -28.995088 -405.03366 0 579100 -405.03368 -405.03368 1.2378913 1.8085909 2.24624 -0.34115688 -405.03368 0 579200 -405.03368 -405.03368 0.27901642 0.67149194 1.0849334 -0.91937612 -405.03368 0 579300 -405.03368 -405.03368 0.72611569 0.86922528 0.91253401 0.3965878 -405.03368 0 579400 -405.03368 -405.03368 0.27791388 0.15334412 -0.13393159 0.81432911 -405.03368 0 579500 -405.03368 -405.03368 -0.013012652 0.0026148248 -0.0044811437 -0.037171636 -405.03368 0 579600 -405.03368 -405.03368 0.0020176017 0.0076329291 -0.0067014559 0.005121332 -405.03368 0 579700 -405.03368 -405.03368 -7.2376668e-05 -0.00012998415 -0.0001454699 5.8324049e-05 -405.03368 0 579800 -405.03368 -405.03368 5.9982243e-08 -2.6865503e-07 -1.9813688e-07 6.4673863e-07 -405.03368 0 579900 -405.03368 -405.03368 -1.3691021e-08 -2.2244744e-08 7.1537676e-09 -2.5982086e-08 -405.03368 0 579924 -405.03368 -405.03368 -5.3020069e-10 -4.2801607e-10 -3.0900331e-09 1.9274471e-09 -405.03368 0 Loop time of 21.012 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 = -405.032573382 -405.033684008 -405.033684008 Force two-norm initial, final = 0.563742 4.1376e-12 Force max component initial, final = 0.498765 2.63809e-12 Final line search alpha, max atom move = 1 2.63809e-12 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.467 | 18.467 | 18.467 | 0.0 | 87.89 Neigh | 0.62109 | 0.62109 | 0.62109 | 0.0 | 2.96 Comm | 0.50863 | 0.50863 | 0.50863 | 0.0 | 2.42 Output | 0.00047016 | 0.00047016 | 0.00047016 | 0.0 | 0.00 Modify | 0.02268 | 0.02268 | 0.02268 | 0.0 | 0.11 Other | | 1.392 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43424 ave 43424 max 43424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43424 Ave neighs/atom = 374.345 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 : 579924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 579924 -405.06317 -405.06317 -49.895525 83.597294 28.022063 -261.30593 -405.06317 0 580000 -405.06341 -405.06341 -0.4326802 0.58245253 0.35252808 -2.2330212 -405.06341 0 580100 -405.06342 -405.06342 -1.2973669 1.1787738 -1.8228647 -3.2480098 -405.06342 0 580200 -405.06342 -405.06342 0.52279873 1.452204 -0.078778089 0.19497026 -405.06342 0 580300 -405.06342 -405.06342 -0.036026634 -0.42009702 0.48779654 -0.17577942 -405.06342 0 580400 -405.06342 -405.06342 -0.037364831 -0.094981928 0.063815236 -0.080927801 -405.06342 0 580500 -405.06342 -405.06342 -0.019759249 0.015073735 -0.031279441 -0.043072041 -405.06342 0 580600 -405.06342 -405.06342 -0.016659414 -0.023240221 -2.8354812e-05 -0.026709667 -405.06342 0 580700 -405.06342 -405.06342 -0.0012728394 -0.0012633931 -0.0011137134 -0.0014414117 -405.06342 0 580800 -405.06342 -405.06342 -5.139225e-07 -6.3064691e-07 -5.3234412e-07 -3.7877646e-07 -405.06342 0 580900 -405.06342 -405.06342 -1.8148789e-08 2.8881003e-09 -2.4567395e-08 -3.2767073e-08 -405.06342 0 580939 -405.06342 -405.06342 -6.663208e-10 -4.4564821e-09 -2.6033854e-09 5.0609052e-09 -405.06342 0 Loop time of 20.8919 on 1 procs for 1015 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.063169056 -405.063417707 -405.063417707 Force two-norm initial, final = 0.248452 6.8027e-12 Force max component initial, final = 0.223076 4.32071e-12 Final line search alpha, max atom move = 1 4.32071e-12 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.586 | 18.586 | 18.586 | 0.0 | 88.96 Neigh | 0.2548 | 0.2548 | 0.2548 | 0.0 | 1.22 Comm | 0.61677 | 0.61677 | 0.61677 | 0.0 | 2.95 Output | 0.016885 | 0.016885 | 0.016885 | 0.0 | 0.08 Modify | 0.043051 | 0.043051 | 0.043051 | 0.0 | 0.21 Other | | 1.374 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43414 ave 43414 max 43414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43414 Ave neighs/atom = 374.259 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 : 580939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 580939 -405.05488 -405.05488 5.2962948 -118.55576 71.043409 63.401231 -405.05488 0 581000 -405.05492 -405.05492 -1.8105178 2.2487039 -8.2326489 0.55239162 -405.05492 0 581100 -405.05493 -405.05493 0.39629117 -2.1239762 -1.5643903 4.87724 -405.05493 0 581200 -405.05493 -405.05493 1.1330756 0.54085071 2.7283816 0.12999441 -405.05493 0 581300 -405.05493 -405.05493 -0.00034399992 -0.0044154992 0.0053456812 -0.0019621817 -405.05493 0 581400 -405.05493 -405.05493 0.00018250645 0.00042039449 -0.0010448065 0.0011719314 -405.05493 0 581500 -405.05493 -405.05493 0.00279477 0.0071837802 0.00069570215 0.0005048278 -405.05493 0 581600 -405.05493 -405.05493 -0.0001705381 -0.0002772329 3.3424233e-05 -0.00026780561 -405.05493 0 581700 -405.05493 -405.05493 8.6615837e-08 1.6075092e-05 4.6623182e-06 -2.0477563e-05 -405.05493 0 581766 -405.05493 -405.05493 -5.4176411e-08 -1.7097278e-07 -3.1550828e-08 3.999438e-08 -405.05493 0 Loop time of 16.8176 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 = -405.054878206 -405.054926642 -405.054926642 Force two-norm initial, final = 0.134543 1.52826e-10 Force max component initial, final = 0.101207 1.45963e-10 Final line search alpha, max atom move = 1 1.45963e-10 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.174 | 15.174 | 15.174 | 0.0 | 90.22 Neigh | 0.1193 | 0.1193 | 0.1193 | 0.0 | 0.71 Comm | 0.30419 | 0.30419 | 0.30419 | 0.0 | 1.81 Output | 0.00037313 | 0.00037313 | 0.00037313 | 0.0 | 0.00 Modify | 0.001828 | 0.001828 | 0.001828 | 0.0 | 0.01 Other | | 1.218 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43446 ave 43446 max 43446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43446 Ave neighs/atom = 374.534 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 : 581766 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 581766 -405.00938 -405.00938 86.376535 -277.96476 119.25904 417.83533 -405.00938 0 581800 -405.00991 -405.00991 23.679196 42.506461 37.689422 -9.1582964 -405.00991 0 581900 -405.00996 -405.00996 -6.4920244 -6.251488 -16.305514 3.080929 -405.00996 0 582000 -405.00997 -405.00997 -2.6682744 -1.5547017 -1.6671479 -4.7829737 -405.00997 0 582100 -405.00997 -405.00997 -0.55827872 -1.1884629 -0.47847356 -0.0078996608 -405.00997 0 582200 -405.00997 -405.00997 -0.46835472 0.086071728 -1.1823247 -0.30881118 -405.00997 0 582300 -405.00997 -405.00997 -0.13110335 -0.074978585 -0.21928434 -0.099047137 -405.00997 0 582400 -405.00997 -405.00997 -0.053300326 -0.14514019 -0.071448066 0.056687274 -405.00997 0 582500 -405.00997 -405.00997 0.0013925082 -0.047405298 0.038887322 0.0126955 -405.00997 0 582600 -405.00997 -405.00997 0.0013221406 0.00093514871 0.0020267193 0.0010045538 -405.00997 0 582700 -405.00997 -405.00997 -1.4503416e-05 -0.00012388951 -0.00012071488 0.00020109415 -405.00997 0 582790 -405.00997 -405.00997 -1.3845957e-06 -1.5590771e-06 -1.6501102e-06 -9.4459968e-07 -405.00997 0 Loop time of 21.628 on 1 procs for 1024 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.009384568 -405.009966147 -405.009966147 Force two-norm initial, final = 0.456578 2.28446e-09 Force max component initial, final = 0.356693 1.40862e-09 Final line search alpha, max atom move = 1 1.40862e-09 Iterations, force evaluations = 1024 2048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.966 | 18.966 | 18.966 | 0.0 | 87.69 Neigh | 0.93184 | 0.93184 | 0.93184 | 0.0 | 4.31 Comm | 0.50564 | 0.50564 | 0.50564 | 0.0 | 2.34 Output | 0.00046563 | 0.00046563 | 0.00046563 | 0.0 | 0.00 Modify | 0.043029 | 0.043029 | 0.043029 | 0.0 | 0.20 Other | | 1.181 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 Neighbor list builds = 108 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 582790 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 582790 -404.93308 -404.93308 141.55437 -418.0272 151.14632 691.54399 -404.93308 0 582800 -404.93429 -404.93429 27.938072 -16.900897 24.158576 76.556535 -404.93429 0 582900 -404.93462 -404.93462 -3.3573446 -23.312117 1.7136531 11.526431 -404.93462 0 583000 -404.93463 -404.93463 -3.0525204 -2.7678768 -7.3044538 0.91476932 -404.93463 0 583100 -404.93463 -404.93463 1.1311708 3.1406067 1.8652841 -1.6123785 -404.93463 0 583200 -404.93463 -404.93463 -0.88470278 -2.1439065 -0.60891049 0.098708642 -404.93463 0 583300 -404.93463 -404.93463 -0.17644547 -0.69817857 0.1900474 -0.021205238 -404.93463 0 583345 -404.93463 -404.93463 0.07120527 0.063081519 0.049267392 0.1012669 -404.93463 0 Loop time of 12.1016 on 1 procs for 555 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.933084465 -404.934629349 -404.934629349 Force two-norm initial, final = 0.729828 0.000122677 Force max component initial, final = 0.590388 8.64436e-05 Final line search alpha, max atom move = 1 8.64436e-05 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.1 | 10.1 | 10.1 | 0.0 | 83.46 Neigh | 0.82142 | 0.82142 | 0.82142 | 0.0 | 6.79 Comm | 0.43052 | 0.43052 | 0.43052 | 0.0 | 3.56 Output | 0.00027609 | 0.00027609 | 0.00027609 | 0.0 | 0.00 Modify | 0.0012839 | 0.0012839 | 0.0012839 | 0.0 | 0.01 Other | | 0.7476 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43407 ave 43407 max 43407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43407 Ave neighs/atom = 374.198 Neighbor list builds = 100 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 583345 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 583345 -404.83479 -404.83479 197.6334 -517.92426 187.56831 923.25615 -404.83479 0 583400 -404.83727 -404.83727 44.729611 73.343915 23.018397 37.82652 -404.83727 0 583500 -404.83736 -404.83736 9.053329 10.38317 6.2944374 10.48238 -404.83736 0 583600 -404.83736 -404.83736 -0.43917062 2.1680315 -3.2299878 -0.25555559 -404.83736 0 583700 -404.83736 -404.83736 0.91354766 1.5725106 0.91763175 0.25050067 -404.83736 0 583800 -404.83736 -404.83736 0.18570932 -0.71802656 0.66406174 0.61109278 -404.83736 0 583900 -404.83736 -404.83736 -0.99588873 -0.37225266 -1.2197082 -1.3957053 -404.83736 0 584000 -404.83736 -404.83736 -0.054326079 -0.05573119 0.039259561 -0.14650661 -404.83736 0 584100 -404.83736 -404.83736 -0.021135208 0.012335375 -0.015786555 -0.059954443 -404.83736 0 584200 -404.83736 -404.83736 -0.0022685373 -0.0034675061 -0.0035587322 0.0002206265 -404.83736 0 584300 -404.83736 -404.83736 -0.0076372663 -0.013520675 -0.010038439 0.0006473153 -404.83736 0 584400 -404.83736 -404.83736 -4.5616279e-05 -0.0025087731 -0.0022036215 0.0045755458 -404.83736 0 584500 -404.83736 -404.83736 -2.4304038e-06 -2.7716744e-06 -5.0735918e-06 5.5405475e-07 -404.83736 0 584532 -404.83736 -404.83736 3.5042939e-08 -1.9069068e-07 1.2888351e-07 1.6693598e-07 -404.83736 0 Loop time of 24.8185 on 1 procs for 1187 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.834790307 -404.837363906 -404.837363906 Force two-norm initial, final = 0.953947 1.22564e-09 Force max component initial, final = 0.788295 2.72866e-10 Final line search alpha, max atom move = 1 2.72866e-10 Iterations, force evaluations = 1187 2374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.587 | 21.587 | 21.587 | 0.0 | 86.98 Neigh | 0.95117 | 0.95117 | 0.95117 | 0.0 | 3.83 Comm | 0.63271 | 0.63271 | 0.63271 | 0.0 | 2.55 Output | 0.00059891 | 0.00059891 | 0.00059891 | 0.0 | 0.00 Modify | 0.019076 | 0.019076 | 0.019076 | 0.0 | 0.08 Other | | 1.628 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43411 ave 43411 max 43411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43411 Ave neighs/atom = 374.233 Neighbor list builds = 105 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 : 584532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 584532 -404.72451 -404.72451 211.05447 -593.80368 184.16393 1042.8031 -404.72451 0 584600 -404.72765 -404.72765 -2.1665203 -13.368342 -1.8210565 8.6898374 -404.72765 0 584700 -404.72773 -404.72773 -3.6412735 -5.7062168 3.5868186 -8.8044222 -404.72773 0 584800 -404.72773 -404.72773 -0.99486899 -4.4619411 -0.92746001 2.4047941 -404.72773 0 584900 -404.72773 -404.72773 -0.32149984 -1.1123328 0.15751804 -0.0096847724 -404.72773 0 585000 -404.72773 -404.72773 -0.23937751 -0.62044084 -0.17803641 0.080344721 -404.72773 0 585100 -404.72773 -404.72773 0.15198776 0.17022914 0.087234784 0.19849936 -404.72773 0 585200 -404.72773 -404.72773 -0.032406323 -0.090312953 0.0084621617 -0.015368178 -404.72773 0 585300 -404.72773 -404.72773 -9.3925101e-07 -5.456338e-06 -6.2259001e-06 8.8644851e-06 -404.72773 0 585400 -404.72773 -404.72773 -5.0538147e-07 -3.1131224e-07 -4.3446083e-07 -7.7037135e-07 -404.72773 0 585411 -404.72773 -404.72773 1.8063501e-07 1.3049887e-07 2.4957263e-07 1.6183353e-07 -404.72773 0 Loop time of 18.5578 on 1 procs for 879 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.724508438 -404.72773261 -404.72773261 Force two-norm initial, final = 1.07736 2.79227e-10 Force max component initial, final = 0.89051 2.13132e-10 Final line search alpha, max atom move = 1 2.13132e-10 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.242 | 16.242 | 16.242 | 0.0 | 87.52 Neigh | 0.77715 | 0.77715 | 0.77715 | 0.0 | 4.19 Comm | 0.38721 | 0.38721 | 0.38721 | 0.0 | 2.09 Output | 0.00044107 | 0.00044107 | 0.00044107 | 0.0 | 0.00 Modify | 0.0020509 | 0.0020509 | 0.0020509 | 0.0 | 0.01 Other | | 1.149 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43366 ave 43366 max 43366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43366 Ave neighs/atom = 373.845 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 : 585411 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 585411 -404.61158 -404.61158 218.9129 -620.06031 184.05567 1092.7433 -404.61158 0 585500 -404.61494 -404.61494 17.344156 -20.67793 39.245034 33.465363 -404.61494 0 585600 -404.61498 -404.61498 7.4658759 -13.207105 -4.7652864 40.370019 -404.61498 0 585700 -404.61498 -404.61498 0.84668162 0.78135547 1.639748 0.11894136 -404.61498 0 585800 -404.61498 -404.61498 -0.33767648 0.46127746 0.005598414 -1.4799053 -404.61498 0 585900 -404.61498 -404.61498 -0.14516523 -0.23740673 -0.25183297 0.053744017 -404.61498 0 586000 -404.61498 -404.61498 -0.01035673 -0.04791392 -0.018912179 0.03575591 -404.61498 0 586100 -404.61498 -404.61498 -0.019778068 -0.028988954 -0.021966232 -0.008379018 -404.61498 0 586200 -404.61498 -404.61498 -0.012525264 -0.018724847 -0.012397655 -0.0064532911 -404.61498 0 586300 -404.61498 -404.61498 -3.8862908e-05 -4.4806763e-05 -0.00012828105 5.6499088e-05 -404.61498 0 586400 -404.61498 -404.61498 -4.8796201e-07 -2.3571829e-06 1.2936608e-06 -4.0036396e-07 -404.61498 0 586451 -404.61498 -404.61498 2.1033766e-08 2.5673486e-08 1.9594275e-08 1.7833537e-08 -404.61498 0 Loop time of 21.7527 on 1 procs for 1040 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.611581936 -404.61498222 -404.61498222 Force two-norm initial, final = 1.12595 5.29378e-11 Force max component initial, final = 0.933324 2.19388e-11 Final line search alpha, max atom move = 1 2.19388e-11 Iterations, force evaluations = 1040 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.166 | 19.166 | 19.166 | 0.0 | 88.11 Neigh | 0.69366 | 0.69366 | 0.69366 | 0.0 | 3.19 Comm | 0.65262 | 0.65262 | 0.65262 | 0.0 | 3.00 Output | 0.00050592 | 0.00050592 | 0.00050592 | 0.0 | 0.00 Modify | 0.043103 | 0.043103 | 0.043103 | 0.0 | 0.20 Other | | 1.197 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 Neighbor list builds = 90 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 586451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 586451 -404.50385 -404.50385 214.42358 -589.50179 172.22581 1060.5467 -404.50385 0 586500 -404.50681 -404.50681 -40.476428 -9.6335445 -105.63475 -6.160987 -404.50681 0 586600 -404.50696 -404.50696 -2.5408894 -17.322914 5.4297421 4.2705034 -404.50696 0 586700 -404.50696 -404.50696 -0.9637525 2.9592427 -4.6547631 -1.1957371 -404.50696 0 586800 -404.50696 -404.50696 -0.025151254 -0.65356485 -1.1935075 1.7716186 -404.50696 0 586900 -404.50696 -404.50696 -0.47449431 -0.76309192 -0.40519861 -0.2551924 -404.50696 0 587000 -404.50696 -404.50696 -0.0038486475 -0.067838096 0.16541078 -0.10911863 -404.50696 0 587100 -404.50696 -404.50696 -0.083917473 -0.086262726 0.093202818 -0.25869251 -404.50696 0 587200 -404.50696 -404.50696 -0.0068551696 -0.0044835292 -0.0064833154 -0.0095986642 -404.50696 0 587300 -404.50696 -404.50696 0.0073322581 0.019918781 0.015110045 -0.013032052 -404.50696 0 587400 -404.50696 -404.50696 -0.0013901294 -0.01153489 -0.01033496 0.017699462 -404.50696 0 587500 -404.50696 -404.50696 -0.0010285748 -0.0003127598 -0.00045389343 -0.0023190711 -404.50696 0 587600 -404.50696 -404.50696 -1.0366941e-07 1.762151e-07 -2.1211069e-08 -4.6601227e-07 -404.50696 0 587700 -404.50696 -404.50696 -3.5750572e-10 2.8884043e-09 1.3565093e-09 -5.3174308e-09 -404.50696 0 587732 -404.50696 -404.50696 1.0197089e-10 1.498295e-09 -4.4122986e-09 3.2199162e-09 -404.50696 0 Loop time of 26.6525 on 1 procs for 1281 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.50385117 -404.506963772 -404.506963772 Force two-norm initial, final = 1.08637 5.44287e-12 Force max component initial, final = 0.905999 3.76954e-12 Final line search alpha, max atom move = 1 3.76954e-12 Iterations, force evaluations = 1281 2562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.641 | 23.641 | 23.641 | 0.0 | 88.70 Neigh | 0.67216 | 0.67216 | 0.67216 | 0.0 | 2.52 Comm | 0.65679 | 0.65679 | 0.65679 | 0.0 | 2.46 Output | 0.00061893 | 0.00061893 | 0.00061893 | 0.0 | 0.00 Modify | 0.0029495 | 0.0029495 | 0.0029495 | 0.0 | 0.01 Other | | 1.679 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43346 ave 43346 max 43346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43346 Ave neighs/atom = 373.672 Neighbor list builds = 101 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 587732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 587732 -404.40761 -404.40761 190.64462 -526.57818 152.30895 946.20309 -404.40761 0 587800 -404.41 -404.41 -0.69729598 11.973836 -2.9232412 -11.142482 -404.41 0 587900 -404.41008 -404.41008 0.74851239 1.4261496 -0.82798156 1.6473691 -404.41008 0 588000 -404.41008 -404.41008 0.9222119 1.9189996 -0.45053382 1.29817 -404.41008 0 588100 -404.41008 -404.41008 -0.47181106 -1.2889955 -1.6976485 1.5712108 -404.41008 0 588200 -404.41008 -404.41008 0.79947756 0.84763095 0.94325449 0.60754724 -404.41008 0 588300 -404.41008 -404.41008 -0.19970333 -0.061235807 -0.48024964 -0.057624524 -404.41008 0 588400 -404.41008 -404.41008 -0.077591566 -0.16097267 -0.15777371 0.085971674 -404.41008 0 588500 -404.41008 -404.41008 -0.018114652 -0.03047218 -0.035210486 0.01133871 -404.41008 0 588588 -404.41008 -404.41008 -0.00044193784 -0.0012687843 -0.00042247057 0.00036544139 -404.41008 0 Loop time of 17.9952 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 = -404.40761167 -404.410083001 -404.410083001 Force two-norm initial, final = 0.969749 2.1118e-06 Force max component initial, final = 0.808466 1.08452e-06 Final line search alpha, max atom move = 1 1.08452e-06 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.661 | 15.661 | 15.661 | 0.0 | 87.03 Neigh | 0.77852 | 0.77852 | 0.77852 | 0.0 | 4.33 Comm | 0.49488 | 0.49488 | 0.49488 | 0.0 | 2.75 Output | 0.00042009 | 0.00042009 | 0.00042009 | 0.0 | 0.00 Modify | 0.0019414 | 0.0019414 | 0.0019414 | 0.0 | 0.01 Other | | 1.059 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 Neighbor list builds = 90 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 588588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 588588 -404.32743 -404.32743 160.22281 -437.07945 125.2572 792.49068 -404.32743 0 588600 -404.32883 -404.32883 -48.720597 -76.511014 62.818362 -132.46914 -404.32883 0 588700 -404.32912 -404.32912 -3.1784547 12.9575 -10.610541 -11.882323 -404.32912 0 588800 -404.32914 -404.32914 -0.26111788 0.85850104 -1.9910227 0.34916804 -404.32914 0 588900 -404.32914 -404.32914 -0.50056415 -0.81642629 -0.19205747 -0.4932087 -404.32914 0 589000 -404.32914 -404.32914 0.064665092 -0.22564485 -0.056391767 0.47603189 -404.32914 0 589100 -404.32914 -404.32914 0.51491627 0.44555226 0.42828833 0.67090822 -404.32914 0 589200 -404.32914 -404.32914 -0.29793277 -0.72466773 -0.037877869 -0.13125273 -404.32914 0 589300 -404.32914 -404.32914 0.12234406 -0.0056407111 -0.094155268 0.46682816 -404.32914 0 589400 -404.32914 -404.32914 0.11082917 0.1486341 0.13746075 0.046392659 -404.32914 0 589500 -404.32914 -404.32914 -1.0851719 0.061339086 -2.4691614 -0.84769331 -404.32914 0 589600 -404.32914 -404.32914 -0.089889753 -0.12403429 -0.11642139 -0.02921358 -404.32914 0 589700 -404.32914 -404.32914 0.039951415 0.047646534 0.10121248 -0.029004767 -404.32914 0 589713 -404.32914 -404.32914 0.047428857 0.046675273 0.10224869 -0.0066373966 -404.32914 0 Loop time of 23.6236 on 1 procs for 1125 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 = -404.327427823 -404.329140794 -404.329140794 Force two-norm initial, final = 0.810175 9.69095e-05 Force max component initial, final = 0.677244 8.73848e-05 Final line search alpha, max atom move = 0.5 4.36924e-05 Iterations, force evaluations = 1125 2259 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.946 | 20.946 | 20.946 | 0.0 | 88.67 Neigh | 0.93473 | 0.93473 | 0.93473 | 0.0 | 3.96 Comm | 0.46977 | 0.46977 | 0.46977 | 0.0 | 1.99 Output | 0.00055981 | 0.00055981 | 0.00055981 | 0.0 | 0.00 Modify | 0.0025802 | 0.0025802 | 0.0025802 | 0.0 | 0.01 Other | | 1.27 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 Neighbor list builds = 108 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 589713 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 589713 -404.26672 -404.26672 122.37635 -331.91983 97.719696 601.32919 -404.26672 0 589800 -404.2677 -404.2677 -4.4536424 -1.531228 -7.0163242 -4.8133749 -404.2677 0 589900 -404.26771 -404.26771 -0.29412804 -0.080873681 1.3347025 -2.1362129 -404.26771 0 590000 -404.26771 -404.26771 0.35558181 -0.072530531 -0.15070144 1.2899774 -404.26771 0 590100 -404.26771 -404.26771 -0.3069431 -0.55086815 -0.81244906 0.44248792 -404.26771 0 590200 -404.26771 -404.26771 0.85425614 1.7107277 1.3672072 -0.5151664 -404.26771 0 590300 -404.26771 -404.26771 0.62592304 0.40773428 0.31894026 1.1510946 -404.26771 0 590400 -404.26771 -404.26771 -0.13217637 0.059379693 0.17678862 -0.63269743 -404.26771 0 590500 -404.26771 -404.26771 0.076916333 0.014215544 0.20517174 0.011361715 -404.26771 0 590600 -404.26771 -404.26771 0.017462682 0.022464798 0.021180926 0.0087423224 -404.26771 0 590700 -404.26771 -404.26771 0.023535835 0.032062447 0.032191663 0.0063533935 -404.26771 0 590800 -404.26771 -404.26771 0.0071073597 0.0022435558 0.011689894 0.0073886289 -404.26771 0 590900 -404.26771 -404.26771 0.0029097286 0.0022949486 0.0023323803 0.0041018568 -404.26771 0 591000 -404.26771 -404.26771 0.00015472013 0.0001347806 9.5598094e-05 0.00023378171 -404.26771 0 591068 -404.26771 -404.26771 5.2948166e-09 -3.1021179e-09 -1.3950565e-08 3.2937132e-08 -404.26771 0 Loop time of 27.6998 on 1 procs for 1355 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.266716388 -404.267709093 -404.267709093 Force two-norm initial, final = 0.615078 4.33488e-11 Force max component initial, final = 0.513964 2.81531e-11 Final line search alpha, max atom move = 1 2.81531e-11 Iterations, force evaluations = 1355 2709 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.697 | 24.697 | 24.697 | 0.0 | 89.16 Neigh | 0.47211 | 0.47211 | 0.47211 | 0.0 | 1.70 Comm | 0.81872 | 0.81872 | 0.81872 | 0.0 | 2.96 Output | 0.0006144 | 0.0006144 | 0.0006144 | 0.0 | 0.00 Modify | 0.0030911 | 0.0030911 | 0.0030911 | 0.0 | 0.01 Other | | 1.709 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 591068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 591068 -404.22798 -404.22798 87.764766 -199.78666 68.081111 394.99985 -404.22798 0 591100 -404.22837 -404.22837 2.9855111 -1.45957 1.176387 9.2397164 -404.22837 0 591200 -404.22839 -404.22839 0.12929114 -2.1774324 -1.0963489 3.6616546 -404.22839 0 591300 -404.22839 -404.22839 2.269913 2.3202793 1.8694681 2.6199914 -404.22839 0 591400 -404.2284 -404.2284 0.010028994 -0.38313121 -0.42446165 0.83767984 -404.2284 0 591500 -404.2284 -404.2284 0.00057128165 -0.23556091 -0.074342931 0.31161768 -404.2284 0 591600 -404.2284 -404.2284 0.59855369 0.64889928 0.39665332 0.75010846 -404.2284 0 591700 -404.2284 -404.2284 0.034151749 0.42289339 -1.2686398 0.9482017 -404.2284 0 591800 -404.2284 -404.2284 -0.54768011 -0.8798529 -0.4990631 -0.26412434 -404.2284 0 591900 -404.2284 -404.2284 -0.042982838 -0.066588576 -0.099926355 0.037566416 -404.2284 0 592000 -404.2284 -404.2284 0.037006548 0.11829435 0.061684333 -0.068959033 -404.2284 0 592096 -404.2284 -404.2284 0.036984818 0.020524982 0.021682227 0.068747244 -404.2284 0 Loop time of 21.1097 on 1 procs for 1028 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.227981374 -404.228395464 -404.228395464 Force two-norm initial, final = 0.397021 6.43322e-05 Force max component initial, final = 0.33768 5.87688e-05 Final line search alpha, max atom move = 1 5.87688e-05 Iterations, force evaluations = 1028 2056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.752 | 18.752 | 18.752 | 0.0 | 88.83 Neigh | 0.37234 | 0.37234 | 0.37234 | 0.0 | 1.76 Comm | 0.59167 | 0.59167 | 0.59167 | 0.0 | 2.80 Output | 0.00049114 | 0.00049114 | 0.00049114 | 0.0 | 0.00 Modify | 0.022767 | 0.022767 | 0.022767 | 0.0 | 0.11 Other | | 1.37 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 592096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592096 -404.21251 -404.21251 44.407589 -65.583766 29.358481 169.44805 -404.21251 0 592100 -404.21253 -404.21253 -52.342229 -97.203921 -21.375314 -38.447451 -404.21253 0 592200 -404.21259 -404.21259 1.3169379 -2.485569 3.6032876 2.8330953 -404.21259 0 592300 -404.21259 -404.21259 -0.99968771 -1.6716674 -1.1409517 -0.18644401 -404.21259 0 592400 -404.21259 -404.21259 -0.19492101 -1.226608 1.1175724 -0.47572744 -404.21259 0 592500 -404.21259 -404.21259 0.68698282 0.89575905 1.4598261 -0.29463668 -404.21259 0 592600 -404.21259 -404.21259 0.45012924 0.65717852 0.45065422 0.24255498 -404.21259 0 592700 -404.21259 -404.21259 0.022921503 0.053315455 -0.024411126 0.039860178 -404.21259 0 592800 -404.21259 -404.21259 -0.0033065541 0.032994679 -0.016154773 -0.026759569 -404.21259 0 592883 -404.21259 -404.21259 -0.00022968006 -0.00041625294 -0.0002656123 -7.1749379e-06 -404.21259 0 Loop time of 16.1129 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 = -404.212510037 -404.212589154 -404.212589154 Force two-norm initial, final = 0.163762 5.2133e-07 Force max component initial, final = 0.144871 3.559e-07 Final line search alpha, max atom move = 1 3.559e-07 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.242 | 14.242 | 14.242 | 0.0 | 88.39 Neigh | 0.37455 | 0.37455 | 0.37455 | 0.0 | 2.32 Comm | 0.41481 | 0.41481 | 0.41481 | 0.0 | 2.57 Output | 0.00037885 | 0.00037885 | 0.00037885 | 0.0 | 0.00 Modify | 0.001739 | 0.001739 | 0.001739 | 0.0 | 0.01 Other | | 1.08 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 592883 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 592883 -404.22054 -404.22054 -4.9155018 58.874844 -10.287951 -63.333399 -404.22054 0 592900 -404.22057 -404.22057 -2.2306661 -2.100249 1.0717705 -5.6635198 -404.22057 0 593000 -404.22057 -404.22057 -2.7256577 -2.8015881 -1.7272887 -3.6480963 -404.22057 0 593100 -404.22057 -404.22057 -0.32078104 1.1211063 0.55443614 -2.6378856 -404.22057 0 593200 -404.22057 -404.22057 1.0793909 1.9220235 1.2948313 0.021317863 -404.22057 0 593300 -404.22057 -404.22057 0.0025883046 -0.039007631 0.047401406 -0.0006288616 -404.22057 0 593400 -404.22057 -404.22057 0.16294059 0.1994215 0.26637338 0.023026909 -404.22057 0 593500 -404.22057 -404.22057 -0.075002157 -0.059525801 -0.057375618 -0.10810505 -404.22057 0 593600 -404.22057 -404.22057 -2.9380639e-05 -0.00014897837 9.7056255e-05 -3.6219799e-05 -404.22057 0 593700 -404.22057 -404.22057 -9.6044285e-10 2.4935124e-07 2.2530325e-07 -4.7753581e-07 -404.22057 0 593754 -404.22057 -404.22057 -9.6273516e-09 1.1670868e-08 1.4779003e-08 -5.5331926e-08 -404.22057 0 Loop time of 17.5217 on 1 procs for 871 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.220540841 -404.2205704 -404.2205704 Force two-norm initial, final = 0.0796368 6.27301e-11 Force max component initial, final = 0.0541493 4.73088e-11 Final line search alpha, max atom move = 1 4.73088e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.913 | 15.913 | 15.913 | 0.0 | 90.82 Neigh | 0.1379 | 0.1379 | 0.1379 | 0.0 | 0.79 Comm | 0.50482 | 0.50482 | 0.50482 | 0.0 | 2.88 Output | 0.00046015 | 0.00046015 | 0.00046015 | 0.0 | 0.00 Modify | 0.0019715 | 0.0019715 | 0.0019715 | 0.0 | 0.01 Other | | 0.9638 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 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 : 593754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 593754 -404.25194 -404.25194 -63.006693 166.35824 -43.57409 -311.80423 -404.25194 0 593800 -404.2522 -404.2522 -41.443296 -27.58749 -45.647191 -51.095206 -404.2522 0 593900 -404.25222 -404.25222 3.1875361 0.48666382 9.9420752 -0.86613071 -404.25222 0 594000 -404.25222 -404.25222 -0.076427477 -1.0170744 0.79086967 -0.0030776509 -404.25222 0 594100 -404.25222 -404.25222 0.13889878 0.21263487 -1.0111663 1.2152278 -404.25222 0 594200 -404.25222 -404.25222 0.52669886 0.85922709 1.0867663 -0.36589683 -404.25222 0 594300 -404.25222 -404.25222 -0.026246948 -0.084867033 -0.10469028 0.11081647 -404.25222 0 594400 -404.25222 -404.25222 -0.061105892 -0.056121703 -0.10221787 -0.024978105 -404.25222 0 594500 -404.25222 -404.25222 0.00051105133 -0.0012706269 -0.001189323 0.0039931039 -404.25222 0 594600 -404.25222 -404.25222 0.005672357 0.0070940287 0.005726895 0.0041961472 -404.25222 0 594649 -404.25222 -404.25222 0.0014368905 0.0012433486 0.001045404 0.0020219188 -404.25222 0 Loop time of 18.2258 on 1 procs for 895 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.251943868 -404.252220777 -404.252220777 Force two-norm initial, final = 0.316235 2.77624e-06 Force max component initial, final = 0.266586 1.72876e-06 Final line search alpha, max atom move = 1 1.72876e-06 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.351 | 16.351 | 16.351 | 0.0 | 89.71 Neigh | 0.3416 | 0.3416 | 0.3416 | 0.0 | 1.87 Comm | 0.3587 | 0.3587 | 0.3587 | 0.0 | 1.97 Output | 0.01678 | 0.01678 | 0.01678 | 0.0 | 0.09 Modify | 0.022459 | 0.022459 | 0.022459 | 0.0 | 0.12 Other | | 1.135 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43322 ave 43322 max 43322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43322 Ave neighs/atom = 373.466 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 : 594649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594649 -404.30574 -404.30574 -94.035137 294.33709 -81.946349 -494.49615 -404.30574 0 594700 -404.30644 -404.30644 -13.623646 -22.041669 -12.829396 -5.9998731 -404.30644 0 594800 -404.30648 -404.30648 1.1917985 -3.5452863 -1.6322273 8.7529092 -404.30648 0 594900 -404.30648 -404.30648 -0.35044127 -0.49836992 0.65316888 -1.2061228 -404.30648 0 594971 -404.30648 -404.30648 0.05190731 -0.064997652 0.0699029 0.15081668 -404.30648 0 Loop time of 6.92427 on 1 procs for 322 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 = -404.30574073 -404.306478026 -404.306478026 Force two-norm initial, final = 0.516768 0.000179977 Force max component initial, final = 0.42276 0.000128931 Final line search alpha, max atom move = 0.25 3.22328e-05 Iterations, force evaluations = 322 646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.737 | 5.737 | 5.737 | 0.0 | 82.85 Neigh | 0.59284 | 0.59284 | 0.59284 | 0.0 | 8.56 Comm | 0.11367 | 0.11367 | 0.11367 | 0.0 | 1.64 Output | 0.00014329 | 0.00014329 | 0.00014329 | 0.0 | 0.00 Modify | 0.00077844 | 0.00077844 | 0.00077844 | 0.0 | 0.01 Other | | 0.4798 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43340 ave 43340 max 43340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43340 Ave neighs/atom = 373.621 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 594971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 594971 -404.37987 -404.37987 -154.05353 374.91365 -111.05582 -726.01844 -404.37987 0 595000 -404.38121 -404.38121 87.021673 35.965508 85.573872 139.52564 -404.38121 0 595100 -404.38134 -404.38134 6.6214821 0.66192416 12.117405 7.0851176 -404.38134 0 595200 -404.38134 -404.38134 1.5511639 -0.54522832 0.86402028 4.3346999 -404.38134 0 595300 -404.38134 -404.38134 0.4214174 1.2039198 2.0089193 -1.9485869 -404.38134 0 595400 -404.38134 -404.38134 1.4913417 2.0874941 1.1264889 1.2600421 -404.38134 0 595500 -404.38134 -404.38134 -0.68807484 -0.71645145 -1.3805546 0.032781495 -404.38134 0 595600 -404.38134 -404.38134 0.064252706 0.11455719 0.010121504 0.068079425 -404.38134 0 595700 -404.38134 -404.38134 -0.0051493306 0.023711523 -0.026387601 -0.012771913 -404.38134 0 595800 -404.38134 -404.38134 -0.00059538768 -0.0066862295 -0.0030381809 0.0079382473 -404.38134 0 595900 -404.38134 -404.38134 0.0004214083 0.0036010445 0.0014065201 -0.0037433397 -404.38134 0 596000 -404.38134 -404.38134 -0.00010558089 -0.00064665851 -0.000472078 0.00080199385 -404.38134 0 596074 -404.38134 -404.38134 -7.3978544e-08 -5.4561198e-06 5.2945645e-06 -6.0380355e-08 -404.38134 0 Loop time of 22.8175 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 = -404.379871601 -404.381343993 -404.381343993 Force two-norm initial, final = 0.731215 6.26619e-08 Force max component initial, final = 0.62058 1.55508e-08 Final line search alpha, max atom move = 1 1.55508e-08 Iterations, force evaluations = 1103 2206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.009 | 20.009 | 20.009 | 0.0 | 87.69 Neigh | 0.65626 | 0.65626 | 0.65626 | 0.0 | 2.88 Comm | 0.58728 | 0.58728 | 0.58728 | 0.0 | 2.57 Output | 0.00056529 | 0.00056529 | 0.00056529 | 0.0 | 0.00 Modify | 0.022945 | 0.022945 | 0.022945 | 0.0 | 0.10 Other | | 1.542 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43344 ave 43344 max 43344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43344 Ave neighs/atom = 373.655 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 : 596074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596074 -404.4715 -404.4715 -170.85749 481.22899 -137.47348 -856.32797 -404.4715 0 596100 -404.47341 -404.47341 -4.153315 56.127361 -67.19802 -1.3892859 -404.47341 0 596200 -404.47366 -404.47366 -7.5333069 -12.720727 11.325606 -21.2048 -404.47366 0 596300 -404.47367 -404.47367 -0.38606441 0.92823051 0.63016218 -2.7165859 -404.47367 0 596400 -404.47367 -404.47367 0.45715399 1.2666184 0.9270321 -0.82218852 -404.47367 0 596500 -404.47367 -404.47367 0.25428341 0.29213174 0.13794308 0.3327754 -404.47367 0 596600 -404.47367 -404.47367 -0.027253865 0.010007176 -0.056102452 -0.03566632 -404.47367 0 596700 -404.47367 -404.47367 -0.00020699112 -0.0027928982 -0.00077155018 0.002943475 -404.47367 0 596747 -404.47367 -404.47367 6.8972765e-06 -0.00017273841 0.00018000938 1.3420865e-05 -404.47367 0 Loop time of 14.1029 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 = -404.471501511 -404.473669585 -404.473669585 Force two-norm initial, final = 0.880044 3.59198e-07 Force max component initial, final = 0.731851 1.53834e-07 Final line search alpha, max atom move = 1 1.53834e-07 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.529 | 12.529 | 12.529 | 0.0 | 88.84 Neigh | 0.43117 | 0.43117 | 0.43117 | 0.0 | 3.06 Comm | 0.29798 | 0.29798 | 0.29798 | 0.0 | 2.11 Output | 0.020759 | 0.020759 | 0.020759 | 0.0 | 0.15 Modify | 0.0014818 | 0.0014818 | 0.0014818 | 0.0 | 0.01 Other | | 0.8228 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43380 ave 43380 max 43380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43380 Ave neighs/atom = 373.966 Neighbor list builds = 66 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 596747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 596747 -404.57614 -404.57614 -199.98544 536.87074 -152.87836 -983.94871 -404.57614 0 596800 -404.57885 -404.57885 -30.436577 -19.895343 -19.639095 -51.775291 -404.57885 0 596900 -404.57897 -404.57897 -10.911043 -23.006252 -8.8093054 -0.91757291 -404.57897 0 597000 -404.57898 -404.57898 -0.24336265 7.5269845 -10.492122 2.2350491 -404.57898 0 597100 -404.57898 -404.57898 -0.50917803 0.38843858 2.0006089 -3.9165816 -404.57898 0 597200 -404.57898 -404.57898 2.6719371 2.4380181 1.5578148 4.0199784 -404.57898 0 597300 -404.57898 -404.57898 -0.33704629 -0.37520101 -0.34325086 -0.29268698 -404.57898 0 597354 -404.57898 -404.57898 -0.082163036 -0.0077521421 -0.091808902 -0.14692806 -404.57898 0 Loop time of 13.1409 on 1 procs for 607 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.576142422 -404.578980893 -404.578980893 Force two-norm initial, final = 1.00306 0.000172307 Force max component initial, final = 0.840784 0.000125567 Final line search alpha, max atom move = 1 0.000125567 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.092 | 11.092 | 11.092 | 0.0 | 84.41 Neigh | 1.0318 | 1.0318 | 1.0318 | 0.0 | 7.85 Comm | 0.3875 | 0.3875 | 0.3875 | 0.0 | 2.95 Output | 0.00028372 | 0.00028372 | 0.00028372 | 0.0 | 0.00 Modify | 0.0014222 | 0.0014222 | 0.0014222 | 0.0 | 0.01 Other | | 0.6283 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43416 ave 43416 max 43416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43416 Ave neighs/atom = 374.276 Neighbor list builds = 116 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 : 597354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 597354 -404.68804 -404.68804 -214.61344 574.94283 -169.79511 -1048.988 -404.68804 0 597400 -404.69112 -404.69112 34.006654 29.473393 22.243839 50.30273 -404.69112 0 597500 -404.69128 -404.69128 -5.7503518 -4.6666801 0.86932653 -13.453702 -404.69128 0 597600 -404.69129 -404.69129 -0.22794873 0.897777 -0.59212752 -0.98949568 -404.69129 0 597700 -404.69129 -404.69129 1.123469 5.2737879 -2.6486377 0.74525691 -404.69129 0 597800 -404.69129 -404.69129 -2.2683254 1.8803281 -2.0758179 -6.6094866 -404.69129 0 597900 -404.69129 -404.69129 -0.41309557 0.91414224 -1.5264985 -0.62693051 -404.69129 0 598000 -404.69129 -404.69129 -0.042870733 0.0090736462 -0.048931152 -0.088754694 -404.69129 0 598100 -404.69129 -404.69129 0.029724973 0.0028559316 0.012718623 0.073600365 -404.69129 0 598122 -404.69129 -404.69129 -0.0021259039 -0.028937663 -0.019347853 0.041907805 -404.69129 0 Loop time of 16.2655 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 = -404.688036015 -404.691287786 -404.691287786 Force two-norm initial, final = 1.07061 5.53391e-05 Force max component initial, final = 0.896193 3.58086e-05 Final line search alpha, max atom move = 1 3.58086e-05 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.999 | 13.999 | 13.999 | 0.0 | 86.07 Neigh | 0.76483 | 0.76483 | 0.76483 | 0.0 | 4.70 Comm | 0.44352 | 0.44352 | 0.44352 | 0.0 | 2.73 Output | 0.00040197 | 0.00040197 | 0.00040197 | 0.0 | 0.00 Modify | 0.0017715 | 0.0017715 | 0.0017715 | 0.0 | 0.01 Other | | 1.056 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43432 ave 43432 max 43432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43432 Ave neighs/atom = 374.414 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 : 598122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598122 -404.79981 -404.79981 -196.86063 577.50368 -159.3699 -1008.7157 -404.79981 0 598200 -404.80288 -404.80288 24.494922 76.653157 9.3541215 -12.522513 -404.80288 0 598300 -404.80299 -404.80299 5.7321591 -9.1892192 21.314789 5.0709073 -404.80299 0 598400 -404.80299 -404.80299 -0.51425095 -0.43130592 0.68148448 -1.7929314 -404.80299 0 598500 -404.80299 -404.80299 0.71623753 0.42482664 2.0960492 -0.37216325 -404.80299 0 598600 -404.80299 -404.80299 0.45646663 -0.036973653 1.1798312 0.22654234 -404.80299 0 598700 -404.80299 -404.80299 0.043891754 0.05176976 0.051940964 0.027964538 -404.80299 0 598800 -404.80299 -404.80299 -0.011853202 -0.006260813 -0.0039300136 -0.025368779 -404.80299 0 598842 -404.80299 -404.80299 0.011095847 -0.046002208 0.044957635 0.034332115 -404.80299 0 Loop time of 15.2649 on 1 procs for 720 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.799811668 -404.802994456 -404.802994456 Force two-norm initial, final = 1.0408 6.29301e-05 Force max component initial, final = 0.861612 3.92744e-05 Final line search alpha, max atom move = 1 3.92744e-05 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.928 | 12.928 | 12.928 | 0.0 | 84.69 Neigh | 0.81836 | 0.81836 | 0.81836 | 0.0 | 5.36 Comm | 0.54946 | 0.54946 | 0.54946 | 0.0 | 3.60 Output | 0.00033712 | 0.00033712 | 0.00033712 | 0.0 | 0.00 Modify | 0.022 | 0.022 | 0.022 | 0.0 | 0.14 Other | | 0.9467 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7236 ave 7236 max 7236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43440 ave 43440 max 43440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43440 Ave neighs/atom = 374.483 Neighbor list builds = 100 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 598842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 598842 -404.90276 -404.90276 -201.12323 502.51624 -173.67068 -932.21524 -404.90276 0 598900 -404.90536 -404.90536 -15.641359 7.1566504 -40.836076 -13.244651 -404.90536 0 599000 -404.90548 -404.90548 3.9712048 -0.69620516 3.7724392 8.8373802 -404.90548 0 599100 -404.90548 -404.90548 0.30008816 0.60723166 0.36552371 -0.072490901 -404.90548 0 599200 -404.90548 -404.90548 -1.8517257 -3.0104171 -1.9899101 -0.55484981 -404.90548 0 599300 -404.90548 -404.90548 -0.031469776 -0.024241252 -0.010855628 -0.059312447 -404.90548 0 599397 -404.90548 -404.90548 -0.00360777 -0.0057293128 -0.0039799394 -0.0011140578 -404.90548 0 Loop time of 11.5315 on 1 procs for 555 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.902762785 -404.905478305 -404.905478305 Force two-norm initial, final = 0.952163 9.49402e-06 Force max component initial, final = 0.796121 4.89064e-06 Final line search alpha, max atom move = 1 4.89064e-06 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.08 | 10.08 | 10.08 | 0.0 | 87.41 Neigh | 0.44588 | 0.44588 | 0.44588 | 0.0 | 3.87 Comm | 0.35529 | 0.35529 | 0.35529 | 0.0 | 3.08 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.00 Modify | 0.0012612 | 0.0012612 | 0.0012612 | 0.0 | 0.01 Other | | 0.6486 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43432 ave 43432 max 43432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43432 Ave neighs/atom = 374.414 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 599397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 599397 -404.98706 -404.98706 -153.75041 440.37235 -152.20001 -749.42355 -404.98706 0 599400 -404.98747 -404.98747 -23.187507 -394.56514 692.62489 -367.62227 -404.98747 0 599500 -404.98886 -404.98886 -2.0940375 4.6927906 -9.7144521 -1.260451 -404.98886 0 599600 -404.98887 -404.98887 1.9621999 0.91763512 4.1820703 0.78689413 -404.98887 0 599700 -404.98888 -404.98888 1.3275665 -0.96279957 3.1044409 1.8410583 -404.98888 0 599800 -404.98888 -404.98888 0.6483237 0.52464798 1.3548368 0.065486341 -404.98888 0 599900 -404.98888 -404.98888 0.15735788 0.011439373 0.50102606 -0.040391793 -404.98888 0 600000 -404.98888 -404.98888 0.17908595 0.52391928 1.1222281 -1.1088896 -404.98888 0 600100 -404.98888 -404.98888 0.09134696 0.031998805 0.0074441373 0.23459794 -404.98888 0 600110 -404.98888 -404.98888 -0.022581007 -0.065943096 0.0078989661 -0.0096988892 -404.98888 0 Loop time of 14.8544 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 = -404.987062595 -404.988876123 -404.988876123 Force two-norm initial, final = 0.782336 9.01849e-05 Force max component initial, final = 0.639905 5.62845e-05 Final line search alpha, max atom move = 1 5.62845e-05 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.301 | 13.301 | 13.301 | 0.0 | 89.55 Neigh | 0.44763 | 0.44763 | 0.44763 | 0.0 | 3.01 Comm | 0.32525 | 0.32525 | 0.32525 | 0.0 | 2.19 Output | 0.00038314 | 0.00038314 | 0.00038314 | 0.0 | 0.00 Modify | 0.0016503 | 0.0016503 | 0.0016503 | 0.0 | 0.01 Other | | 0.7781 | | | 5.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43408 ave 43408 max 43408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43408 Ave neighs/atom = 374.207 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 600110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600110 -405.04336 -405.04336 -93.577666 329.32236 -119.45093 -490.60443 -405.04336 0 600200 -405.04417 -405.04417 10.697926 20.056779 10.279998 1.7569991 -405.04417 0 600300 -405.04417 -405.04417 -3.5463402 -0.55381704 -5.5727254 -4.5124782 -405.04417 0 600400 -405.04418 -405.04418 0.27706681 0.6244735 -1.0674095 1.2741364 -405.04418 0 600500 -405.04418 -405.04418 0.15541329 0.54511899 0.46259825 -0.54147738 -405.04418 0 600600 -405.04418 -405.04418 -0.51913257 -0.57529779 -0.52538161 -0.45671832 -405.04418 0 600700 -405.04418 -405.04418 0.013096827 -0.063625257 -0.032618752 0.13553449 -405.04418 0 600800 -405.04418 -405.04418 0.0055690039 0.0067260619 0.0054346746 0.0045462751 -405.04418 0 600864 -405.04418 -405.04418 7.6895172e-07 -6.4660467e-05 4.3816646e-06 6.2585658e-05 -405.04418 0 Loop time of 15.5865 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 = -405.043363991 -405.044175718 -405.044175718 Force two-norm initial, final = 0.533539 5.86173e-07 Force max component initial, final = 0.418853 1.58221e-07 Final line search alpha, max atom move = 1 1.58221e-07 Iterations, force evaluations = 754 1508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.519 | 13.519 | 13.519 | 0.0 | 86.73 Neigh | 0.43752 | 0.43752 | 0.43752 | 0.0 | 2.81 Comm | 0.462 | 0.462 | 0.462 | 0.0 | 2.96 Output | 0.00034046 | 0.00034046 | 0.00034046 | 0.0 | 0.00 Modify | 0.0017846 | 0.0017846 | 0.0017846 | 0.0 | 0.01 Other | | 1.166 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43412 ave 43412 max 43412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43412 Ave neighs/atom = 374.241 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 600864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 600864 -405.06416 -405.06416 -38.169176 156.89543 -90.398093 -181.00486 -405.06416 0 600900 -405.06429 -405.06429 -4.7203715 -20.454216 3.6036094 2.6894922 -405.06429 0 601000 -405.06429 -405.06429 -0.70054918 -3.7512859 -4.3221809 5.9718193 -405.06429 0 601100 -405.0643 -405.0643 2.7354635 1.3880037 0.0040479825 6.8143389 -405.0643 0 601200 -405.0643 -405.0643 1.3329546 -0.52154476 -0.11614622 4.6365548 -405.0643 0 601300 -405.0643 -405.0643 -0.34866585 -0.33154841 -0.13211399 -0.58233514 -405.0643 0 601400 -405.0643 -405.0643 -0.10934356 -0.17116083 0.37408728 -0.53095712 -405.0643 0 601500 -405.0643 -405.0643 0.019719982 0.045990147 0.032128397 -0.018958597 -405.0643 0 601600 -405.0643 -405.0643 0.030495923 0.031992144 0.025955073 0.033540552 -405.0643 0 601621 -405.0643 -405.0643 -0.00010641285 0.0039586852 -0.0039747165 -0.00030320724 -405.0643 0 Loop time of 15.4945 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 = -405.064157148 -405.064296355 -405.064296355 Force two-norm initial, final = 0.225976 4.86906e-06 Force max component initial, final = 0.154521 3.39326e-06 Final line search alpha, max atom move = 1 3.39326e-06 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.095 | 14.095 | 14.095 | 0.0 | 90.97 Neigh | 0.28412 | 0.28412 | 0.28412 | 0.0 | 1.83 Comm | 0.24427 | 0.24427 | 0.24427 | 0.0 | 1.58 Output | 0.02077 | 0.02077 | 0.02077 | 0.0 | 0.13 Modify | 0.0017569 | 0.0017569 | 0.0017569 | 0.0 | 0.01 Other | | 0.8486 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43406 ave 43406 max 43406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43406 Ave neighs/atom = 374.19 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 : 601621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 601621 -405.04595 -405.04595 39.470109 -8.6005249 -42.951882 169.96273 -405.04595 0 601700 -405.04607 -405.04607 -3.0047077 -4.3799279 -0.10828467 -4.5259104 -405.04607 0 601800 -405.04607 -405.04607 -0.27019753 0.13084677 -1.2589578 0.31751849 -405.04607 0 601900 -405.04607 -405.04607 0.0095402251 -0.011172204 0.00048349102 0.039309389 -405.04607 0 602000 -405.04607 -405.04607 -0.024158049 -0.0044315471 -0.047303195 -0.020739407 -405.04607 0 602100 -405.04607 -405.04607 -0.0052602127 -0.0098294079 -0.0041589907 -0.0017922396 -405.04607 0 602200 -405.04607 -405.04607 -0.00017930975 -0.00066024817 -0.00014390566 0.00026622458 -405.04607 0 602251 -405.04607 -405.04607 -1.1213768e-05 -1.0933889e-05 -2.3042532e-05 3.3511651e-07 -405.04607 0 Loop time of 12.7821 on 1 procs for 630 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.045947223 -405.046067636 -405.046067636 Force two-norm initial, final = 0.159805 2.80859e-08 Force max component initial, final = 0.14509 1.96714e-08 Final line search alpha, max atom move = 1 1.96714e-08 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.463 | 11.463 | 11.463 | 0.0 | 89.68 Neigh | 0.14302 | 0.14302 | 0.14302 | 0.0 | 1.12 Comm | 0.36665 | 0.36665 | 0.36665 | 0.0 | 2.87 Output | 0.020711 | 0.020711 | 0.020711 | 0.0 | 0.16 Modify | 0.0014067 | 0.0014067 | 0.0014067 | 0.0 | 0.01 Other | | 0.7876 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43422 ave 43422 max 43422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43422 Ave neighs/atom = 374.328 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 : 602251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602251 -404.99028 -404.99028 99.788206 -195.30502 0.41543627 494.2542 -404.99028 0 602300 -404.99105 -404.99105 7.3077499 -2.6346269 5.5086547 19.049222 -404.99105 0 602400 -404.99108 -404.99108 -1.7141878 -0.59996557 -6.7383412 2.1957434 -404.99108 0 602500 -404.99108 -404.99108 0.2954562 -1.6348681 1.3016133 1.2196234 -404.99108 0 602600 -404.99108 -404.99108 -0.11266513 0.30506139 -0.15269374 -0.49036304 -404.99108 0 602700 -404.99108 -404.99108 0.041291796 0.025282868 -0.23025944 0.32885196 -404.99108 0 602800 -404.99108 -404.99108 -0.034238757 -0.040788277 -0.060850611 -0.0010773842 -404.99108 0 602900 -404.99108 -404.99108 0.0007363772 -0.00067308139 -0.0016483198 0.0045305328 -404.99108 0 602935 -404.99108 -404.99108 -0.00052646514 -0.00097479358 -0.00088225672 0.00027765488 -404.99108 0 Loop time of 14.3126 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 = -404.990278906 -404.991082161 -404.991082161 Force two-norm initial, final = 0.4765 1.71313e-06 Force max component initial, final = 0.421938 8.32334e-07 Final line search alpha, max atom move = 1 8.32334e-07 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.81 | 12.81 | 12.81 | 0.0 | 89.50 Neigh | 0.53653 | 0.53653 | 0.53653 | 0.0 | 3.75 Comm | 0.23764 | 0.23764 | 0.23764 | 0.0 | 1.66 Output | 0.00035691 | 0.00035691 | 0.00035691 | 0.0 | 0.00 Modify | 0.001616 | 0.001616 | 0.001616 | 0.0 | 0.01 Other | | 0.726 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43418 ave 43418 max 43418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43418 Ave neighs/atom = 374.293 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 602935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 602935 -404.90308 -404.90308 172.28529 -336.43614 46.06391 807.2281 -404.90308 0 603000 -404.90501 -404.90501 -21.104974 -39.870627 -31.115418 7.6711231 -404.90501 0 603100 -404.90506 -404.90506 8.8152406 14.914724 5.6525669 5.8784305 -404.90506 0 603200 -404.90507 -404.90507 -2.3537024 -4.4270286 -1.2386874 -1.3953913 -404.90507 0 603300 -404.90507 -404.90507 -0.17366326 -0.28106096 -0.052082847 -0.18784597 -404.90507 0 603400 -404.90507 -404.90507 0.19884653 0.77785148 -0.059818592 -0.12149331 -404.90507 0 603500 -404.90507 -404.90507 0.024791153 -0.014660107 0.052071049 0.036962516 -404.90507 0 603600 -404.90507 -404.90507 -0.0059857119 -0.019805292 0.0090795969 -0.0072314402 -404.90507 0 603700 -404.90507 -404.90507 -9.4613119e-05 -0.0019463772 -0.0029964932 0.0046590311 -404.90507 0 603800 -404.90507 -404.90507 4.7443162e-07 1.8820921e-07 1.4246439e-07 1.0926213e-06 -404.90507 0 603900 -404.90507 -404.90507 -4.7053164e-09 -1.6589276e-09 -7.0661778e-09 -5.3908438e-09 -404.90507 0 603902 -404.90507 -404.90507 -1.5056434e-08 -3.5172949e-08 2.4568032e-08 -3.4564385e-08 -404.90507 0 Loop time of 20.9601 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 = -404.903083967 -404.905073038 -404.905073038 Force two-norm initial, final = 0.781806 4.80971e-11 Force max component initial, final = 0.689173 3.00393e-11 Final line search alpha, max atom move = 1 3.00393e-11 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.659 | 17.659 | 17.659 | 0.0 | 84.25 Neigh | 1.5151 | 1.5151 | 1.5151 | 0.0 | 7.23 Comm | 0.60644 | 0.60644 | 0.60644 | 0.0 | 2.89 Output | 0.00048494 | 0.00048494 | 0.00048494 | 0.0 | 0.00 Modify | 0.02268 | 0.02268 | 0.02268 | 0.0 | 0.11 Other | | 1.156 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43399 ave 43399 max 43399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43399 Ave neighs/atom = 374.129 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 : 603902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 603902 -404.79357 -404.79357 198.11877 -495.4632 78.376964 1011.4426 -404.79357 0 604000 -404.79664 -404.79664 0.98776831 -16.856723 63.958658 -44.13863 -404.79664 0 604100 -404.79667 -404.79667 -11.396975 -0.7633971 -26.69185 -6.7356779 -404.79667 0 604200 -404.79667 -404.79667 -2.7314635 -5.1560001 -6.453142 3.4147516 -404.79667 0 604300 -404.79668 -404.79668 0.084063751 0.076866123 0.5508469 -0.37552177 -404.79668 0 604400 -404.79668 -404.79668 -0.16738441 -0.49417184 0.22484268 -0.23282407 -404.79668 0 604500 -404.79668 -404.79668 -0.34127048 -0.19428196 -0.28918849 -0.54034098 -404.79668 0 604600 -404.79668 -404.79668 0.0058062619 0.10708661 0.07252621 -0.16219404 -404.79668 0 604700 -404.79668 -404.79668 -0.028857699 -0.061375265 -0.030593143 0.0053953108 -404.79668 0 604800 -404.79668 -404.79668 0.0078345321 0.016657427 0.00093506019 0.0059111093 -404.79668 0 604900 -404.79668 -404.79668 -0.0002209396 -0.00038500537 -0.0026784719 0.0024006585 -404.79668 0 604969 -404.79668 -404.79668 1.7373329e-05 2.4978407e-05 2.6673285e-05 4.6829348e-07 -404.79668 0 Loop time of 22.3652 on 1 procs for 1067 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.793570402 -404.796675717 -404.796675717 Force two-norm initial, final = 1.00637 2.63282e-07 Force max component initial, final = 0.863644 5.49349e-08 Final line search alpha, max atom move = 1 5.49349e-08 Iterations, force evaluations = 1067 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.569 | 19.569 | 19.569 | 0.0 | 87.50 Neigh | 0.88858 | 0.88858 | 0.88858 | 0.0 | 3.97 Comm | 0.59582 | 0.59582 | 0.59582 | 0.0 | 2.66 Output | 0.00049829 | 0.00049829 | 0.00049829 | 0.0 | 0.00 Modify | 0.06379 | 0.06379 | 0.06379 | 0.0 | 0.29 Other | | 1.247 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43392 ave 43392 max 43392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43392 Ave neighs/atom = 374.069 Neighbor list builds = 117 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 : 604969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 604969 -404.67136 -404.67136 237.82047 -550.2939 97.173097 1166.5822 -404.67136 0 605000 -404.67506 -404.67506 -60.058399 -63.556375 -64.717233 -51.901589 -404.67506 0 605100 -404.6753 -404.6753 -24.011582 -2.5124967 -28.384622 -41.137628 -404.6753 0 605200 -404.67531 -404.67531 1.6997925 0.75142675 2.1229813 2.2249693 -404.67531 0 605300 -404.67531 -404.67531 -1.4841755 -1.6773402 -4.2370599 1.4618734 -404.67531 0 605400 -404.67531 -404.67531 0.21080327 0.013943574 0.17143523 0.447031 -404.67531 0 605500 -404.67531 -404.67531 -0.10022832 -0.097216534 -0.21549963 0.012031192 -404.67531 0 605600 -404.67531 -404.67531 -0.049307753 -0.1676087 0.036009374 -0.016323936 -404.67531 0 605700 -404.67531 -404.67531 0.0046403491 0.019009041 0.018535272 -0.023623266 -404.67531 0 605742 -404.67531 -404.67531 -0.00016483238 -0.00022000975 -6.7222167e-05 -0.00020726522 -404.67531 0 Loop time of 16.1239 on 1 procs for 773 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.671358076 -404.675309894 -404.675309894 Force two-norm initial, final = 1.15178 1.38397e-06 Force max component initial, final = 0.996273 3.29298e-07 Final line search alpha, max atom move = 1 3.29298e-07 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.133 | 14.133 | 14.133 | 0.0 | 87.65 Neigh | 0.67214 | 0.67214 | 0.67214 | 0.0 | 4.17 Comm | 0.40409 | 0.40409 | 0.40409 | 0.0 | 2.51 Output | 0.00041366 | 0.00041366 | 0.00041366 | 0.0 | 0.00 Modify | 0.0017755 | 0.0017755 | 0.0017755 | 0.0 | 0.01 Other | | 0.9128 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43379 ave 43379 max 43379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43379 Ave neighs/atom = 373.957 Neighbor list builds = 76 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 605742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 605742 -404.60738 -404.60738 130.24807 -9.0563514 -234.98517 634.78572 -404.60738 0 605800 -404.60847 -404.60847 -22.912673 -7.4829121 -30.569624 -30.685484 -404.60847 0 605900 -404.60852 -404.60852 6.8634371 8.0251464 1.4540685 11.111096 -404.60852 0 606000 -404.60852 -404.60852 1.0039075 3.9926704 -0.92771239 -0.053235521 -404.60852 0 606100 -404.60852 -404.60852 0.78662689 1.115369 1.2157996 0.028712095 -404.60852 0 606200 -404.60852 -404.60852 0.62149153 0.31396938 0.84198101 0.70852419 -404.60852 0 606300 -404.60852 -404.60852 0.52112709 0.51754059 0.508598 0.53724267 -404.60852 0 606400 -404.60852 -404.60852 0.0073159435 0.011918584 0.0098144322 0.00021481436 -404.60852 0 606500 -404.60852 -404.60852 0.0058299765 0.0075307063 0.0053122253 0.0046469981 -404.60852 0 606600 -404.60852 -404.60852 2.9542114e-06 8.9772505e-06 4.1164948e-06 -4.2311112e-06 -404.60852 0 606700 -404.60852 -404.60852 2.5466124e-10 1.9685118e-09 -2.1815704e-08 2.0611176e-08 -404.60852 0 606726 -404.60852 -404.60852 2.1489442e-09 -3.0146839e-11 2.8831209e-09 3.5938585e-09 -404.60852 0 Loop time of 20.4595 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 = -404.607384387 -404.608523796 -404.608523796 Force two-norm initial, final = 0.604286 6.35997e-12 Force max component initial, final = 0.542223 3.06954e-12 Final line search alpha, max atom move = 1 3.06954e-12 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.01 | 18.01 | 18.01 | 0.0 | 88.03 Neigh | 0.67667 | 0.67667 | 0.67667 | 0.0 | 3.31 Comm | 0.4594 | 0.4594 | 0.4594 | 0.0 | 2.25 Output | 0.00048614 | 0.00048614 | 0.00048614 | 0.0 | 0.00 Modify | 0.055325 | 0.055325 | 0.055325 | 0.0 | 0.27 Other | | 1.257 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43383 ave 43383 max 43383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43383 Ave neighs/atom = 373.991 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 : 606726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 606726 -404.47128 -404.47128 256.91494 -586.14913 61.517277 1295.3767 -404.47128 0 606800 -404.47583 -404.47583 15.92393 23.454618 44.864991 -20.547819 -404.47583 0 606900 -404.47595 -404.47595 3.1356304 1.8339376 1.7974187 5.775535 -404.47595 0 607000 -404.47595 -404.47595 -0.27277394 -0.66902698 3.0634132 -3.212708 -404.47595 0 607100 -404.47596 -404.47596 3.2675805 5.1746272 2.7833285 1.8447858 -404.47596 0 607200 -404.47596 -404.47596 0.96547131 -0.49568064 0.92561066 2.4664839 -404.47596 0 607300 -404.47596 -404.47596 -1.3054058 -2.6066976 1.1712487 -2.4807683 -404.47596 0 607400 -404.47596 -404.47596 -0.62230132 -0.47743333 -0.94833364 -0.441137 -404.47596 0 607500 -404.47596 -404.47596 -0.31979708 -0.038144699 -0.047920372 -0.87332618 -404.47596 0 607600 -404.47596 -404.47596 0.023509927 0.048718355 0.089338338 -0.067526911 -404.47596 0 607700 -404.47596 -404.47596 0.0036100455 0.065439313 -0.022036761 -0.032572416 -404.47596 0 607800 -404.47596 -404.47596 4.4810965e-06 -3.7090869e-05 4.5827034e-05 4.7071246e-06 -404.47596 0 607900 -404.47596 -404.47596 3.8496072e-08 6.7822286e-08 5.5568956e-09 4.2109034e-08 -404.47596 0 607994 -404.47596 -404.47596 1.3822571e-09 1.7713517e-09 1.3643315e-09 1.0110882e-09 -404.47596 0 Loop time of 26.701 on 1 procs for 1268 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.4712789 -404.475958157 -404.475958157 Force two-norm initial, final = 1.2676 3.43986e-12 Force max component initial, final = 1.10661 1.51399e-12 Final line search alpha, max atom move = 1 1.51399e-12 Iterations, force evaluations = 1268 2536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.192 | 23.192 | 23.192 | 0.0 | 86.86 Neigh | 1.1745 | 1.1745 | 1.1745 | 0.0 | 4.40 Comm | 0.74998 | 0.74998 | 0.74998 | 0.0 | 2.81 Output | 0.00055337 | 0.00055337 | 0.00055337 | 0.0 | 0.00 Modify | 0.0028987 | 0.0028987 | 0.0028987 | 0.0 | 0.01 Other | | 1.582 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 Neighbor list builds = 152 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 : 607994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 607994 -404.34557 -404.34557 249.11504 -574.63069 72.908138 1249.0677 -404.34557 0 608000 -404.34847 -404.34847 -108.73574 -143.19417 -95.991523 -87.021514 -404.34847 0 608100 -404.34974 -404.34974 15.766192 -8.3517072 7.4192731 48.231011 -404.34974 0 608200 -404.34978 -404.34978 -6.45192 -7.4696068 -9.4157415 -2.4704116 -404.34978 0 608300 -404.34978 -404.34978 2.4637206 0.10305807 5.199237 2.0888668 -404.34978 0 608400 -404.34978 -404.34978 -1.1101501 -0.44296975 -1.6607834 -1.2266972 -404.34978 0 608500 -404.34978 -404.34978 -0.36007063 1.1130329 -1.8607514 -0.33249337 -404.34978 0 608600 -404.34978 -404.34978 -0.78095325 -0.27051807 0.15788716 -2.2302288 -404.34978 0 608700 -404.34978 -404.34978 -0.1270634 0.095128246 -0.1940026 -0.28231584 -404.34978 0 608800 -404.34978 -404.34978 0.011429666 0.19312634 0.31995618 -0.47879353 -404.34978 0 608900 -404.34978 -404.34978 0.04018573 0.25929678 -0.13360774 -0.0051318493 -404.34978 0 609000 -404.34978 -404.34978 0.05198107 0.074070681 0.065794144 0.016078384 -404.34978 0 609100 -404.34978 -404.34978 -0.11940485 -0.136221 -0.88950148 0.66750793 -404.34978 0 609200 -404.34978 -404.34978 -0.086823896 0.20264847 -0.22476407 -0.23835609 -404.34978 0 609274 -404.34978 -404.34978 0.12935452 0.14879447 0.14514023 0.094128859 -404.34978 0 Loop time of 27.0247 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 = -404.345567418 -404.349784745 -404.349784745 Force two-norm initial, final = 1.22528 0.000197832 Force max component initial, final = 1.06729 0.000127203 Final line search alpha, max atom move = 1 0.000127203 Iterations, force evaluations = 1280 2559 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.471 | 23.471 | 23.471 | 0.0 | 86.85 Neigh | 1.1728 | 1.1728 | 1.1728 | 0.0 | 4.34 Comm | 0.64594 | 0.64594 | 0.64594 | 0.0 | 2.39 Output | 0.00062513 | 0.00062513 | 0.00062513 | 0.0 | 0.00 Modify | 0.0029221 | 0.0029221 | 0.0029221 | 0.0 | 0.01 Other | | 1.731 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 Neighbor list builds = 154 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 609274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 609274 -404.23257 -404.23257 229.38083 -525.55472 78.56168 1135.1355 -404.23257 0 609300 -404.23564 -404.23564 66.398096 58.921965 44.23938 96.032942 -404.23564 0 609400 -404.23599 -404.23599 2.0429046 7.8712178 -3.3927957 1.6502917 -404.23599 0 609500 -404.23599 -404.23599 -1.0239791 -3.1976504 0.39080633 -0.26509318 -404.23599 0 609600 -404.23599 -404.23599 -0.36934123 0.96149098 -0.87750866 -1.192006 -404.23599 0 609700 -404.23599 -404.23599 -0.74113183 1.1203955 -1.6354521 -1.7083388 -404.23599 0 609800 -404.23599 -404.23599 0.1322865 -0.29479694 -0.22730663 0.91896306 -404.23599 0 609900 -404.23599 -404.23599 -0.022048694 -0.16349189 -0.22746077 0.32480658 -404.23599 0 610000 -404.23599 -404.23599 0.119058 0.16589778 0.17873766 0.012538579 -404.23599 0 610100 -404.23599 -404.23599 0.14861384 -0.013095831 0.069463349 0.389474 -404.23599 0 610200 -404.23599 -404.23599 0.027991404 0.0017092778 0.00017051 0.082094425 -404.23599 0 610300 -404.23599 -404.23599 0.23599071 0.18299206 0.36300837 0.16197168 -404.23599 0 610329 -404.23599 -404.23599 0.0043821856 -0.025683771 0.020415436 0.018414891 -404.23599 0 Loop time of 21.7122 on 1 procs for 1055 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 = -404.232574521 -404.23599467 -404.23599467 Force two-norm initial, final = 1.1148 4.01827e-05 Force max component initial, final = 0.970169 2.19614e-05 Final line search alpha, max atom move = 0.5 1.09807e-05 Iterations, force evaluations = 1055 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.224 | 19.224 | 19.224 | 0.0 | 88.54 Neigh | 0.59253 | 0.59253 | 0.59253 | 0.0 | 2.73 Comm | 0.56978 | 0.56978 | 0.56978 | 0.0 | 2.62 Output | 0.00053954 | 0.00053954 | 0.00053954 | 0.0 | 0.00 Modify | 0.0024967 | 0.0024967 | 0.0024967 | 0.0 | 0.01 Other | | 1.323 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 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 : 610329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610329 -404.13689 -404.13689 196.0684 -451.26028 70.726485 968.73899 -404.13689 0 610400 -404.13931 -404.13931 -0.41592467 10.103917 -10.865365 -0.48632634 -404.13931 0 610500 -404.13935 -404.13935 -13.323009 -15.165711 -14.715983 -10.087333 -404.13935 0 610600 -404.13935 -404.13935 -0.49328199 2.8736965 -0.35155192 -4.0019905 -404.13935 0 610700 -404.13935 -404.13935 -0.28955101 0.17110913 -2.2356758 1.1959137 -404.13935 0 610800 -404.13935 -404.13935 0.13039838 -0.23738027 0.17663537 0.45194004 -404.13935 0 610900 -404.13935 -404.13935 0.18226741 0.041327649 0.2419472 0.26352738 -404.13935 0 610962 -404.13935 -404.13935 0.030095291 0.052451772 0.033862066 0.003972034 -404.13935 0 Loop time of 13.4159 on 1 procs for 633 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.13688914 -404.139349973 -404.139349973 Force two-norm initial, final = 0.952252 6.68014e-05 Force max component initial, final = 0.828148 4.48565e-05 Final line search alpha, max atom move = 1 4.48565e-05 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.61 | 11.61 | 11.61 | 0.0 | 86.54 Neigh | 0.59606 | 0.59606 | 0.59606 | 0.0 | 4.44 Comm | 0.34562 | 0.34562 | 0.34562 | 0.0 | 2.58 Output | 0.00031352 | 0.00031352 | 0.00031352 | 0.0 | 0.00 Modify | 0.0014217 | 0.0014217 | 0.0014217 | 0.0 | 0.01 Other | | 0.8624 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 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 : 610962 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 610962 -404.06179 -404.06179 155.36361 -356.68105 54.935135 767.83676 -404.06179 0 611000 -404.06323 -404.06323 2.9760126 19.70856 -18.784464 8.0039422 -404.06323 0 611100 -404.06331 -404.06331 0.17236841 1.2114729 3.6953297 -4.3896974 -404.06331 0 611200 -404.06331 -404.06331 0.42332216 2.109021 -1.7399556 0.90090116 -404.06331 0 611300 -404.06331 -404.06331 -0.048840109 0.01478492 0.38344293 -0.54474818 -404.06331 0 611400 -404.06331 -404.06331 -0.46686039 -2.1293665 0.067235757 0.66154954 -404.06331 0 611500 -404.06331 -404.06331 -0.017972448 -0.024736509 0.011037103 -0.040217937 -404.06331 0 611600 -404.06331 -404.06331 0.0002049917 0.00050526994 0.00012897272 -1.9267554e-05 -404.06331 0 611700 -404.06331 -404.06331 6.2174347e-08 2.5799345e-07 1.9254587e-07 -2.6401627e-07 -404.06331 0 611800 -404.06331 -404.06331 -2.768126e-09 -4.5201342e-09 -8.4752677e-10 -2.936717e-09 -404.06331 0 611900 -404.06331 -404.06331 8.8666179e-09 1.0274247e-08 4.2764255e-09 1.2049181e-08 -404.06331 0 611943 -404.06331 -404.06331 -2.6623436e-09 -6.2604953e-09 -2.9186949e-09 1.1921594e-09 -404.06331 0 Loop time of 20.3286 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 = -404.061787899 -404.063313309 -404.063313309 Force two-norm initial, final = 0.753954 6.81096e-12 Force max component initial, final = 0.656529 5.35447e-12 Final line search alpha, max atom move = 1 5.35447e-12 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.909 | 17.909 | 17.909 | 0.0 | 88.10 Neigh | 0.68377 | 0.68377 | 0.68377 | 0.0 | 3.36 Comm | 0.46345 | 0.46345 | 0.46345 | 0.0 | 2.28 Output | 0.00047898 | 0.00047898 | 0.00047898 | 0.0 | 0.00 Modify | 0.02266 | 0.02266 | 0.02266 | 0.0 | 0.11 Other | | 1.249 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 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 : 611943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 611943 -404.00953 -404.00953 109.39646 -248.70253 39.449994 537.44192 -404.00953 0 612000 -404.01027 -404.01027 -12.621903 -11.671188 -21.715179 -4.4793411 -404.01027 0 612100 -404.01028 -404.01028 -0.4365359 -7.5378044 3.617619 2.6105776 -404.01028 0 612200 -404.01028 -404.01028 -3.2309866 -0.91210651 -3.5475086 -5.2333446 -404.01028 0 612300 -404.01028 -404.01028 -0.031495216 -0.028667599 -0.35506408 0.28924603 -404.01028 0 612400 -404.01028 -404.01028 0.076035721 0.57615925 0.2104871 -0.55853918 -404.01028 0 612499 -404.01028 -404.01028 -0.013360898 -0.021626714 0.0015272156 -0.019983197 -404.01028 0 Loop time of 11.6456 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 = -404.009528203 -404.010283226 -404.010283226 Force two-norm initial, final = 0.527389 4.04842e-05 Force max component initial, final = 0.459599 1.84981e-05 Final line search alpha, max atom move = 1 1.84981e-05 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.151 | 10.151 | 10.151 | 0.0 | 87.17 Neigh | 0.50669 | 0.50669 | 0.50669 | 0.0 | 4.35 Comm | 0.27584 | 0.27584 | 0.27584 | 0.0 | 2.37 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.00 Modify | 0.0012412 | 0.0012412 | 0.0012412 | 0.0 | 0.01 Other | | 0.7104 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43500 ave 43500 max 43500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43500 Ave neighs/atom = 375 Neighbor list builds = 59 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 612499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 612499 -403.98141 -403.98141 76.140239 -121.71853 36.558052 313.5812 -403.98141 0 612500 -403.98143 -403.98143 -52.22226 -68.838521 -28.320553 -59.507707 -403.98143 0 612600 -403.98164 -403.98164 2.5904327 12.246234 2.7137018 -7.188638 -403.98164 0 612700 -403.98165 -403.98165 -2.3750298 -1.590017 -5.8016754 0.26660293 -403.98165 0 612800 -403.98165 -403.98165 -0.5142207 -0.81285978 -0.32911856 -0.40068376 -403.98165 0 612900 -403.98165 -403.98165 0.021476848 0.020984146 0.020569711 0.022876686 -403.98165 0 613000 -403.98165 -403.98165 -0.012748634 -0.025381431 -0.0056158693 -0.0072486014 -403.98165 0 613100 -403.98165 -403.98165 -0.020473044 -0.025129033 -0.002727085 -0.033563014 -403.98165 0 613200 -403.98165 -403.98165 -0.009298364 0.013036103 -0.02581794 -0.015113255 -403.98165 0 613300 -403.98165 -403.98165 -0.0079418341 0.0094332587 -0.0094944676 -0.023764293 -403.98165 0 613400 -403.98165 -403.98165 0.0048289491 0.0010445603 0.003513016 0.0099292711 -403.98165 0 613500 -403.98165 -403.98165 -0.0022824286 -0.0023912709 -0.00057157372 -0.0038844413 -403.98165 0 613600 -403.98165 -403.98165 4.1613901e-06 0.00026238609 -0.00023568702 -1.4214898e-05 -403.98165 0 613700 -403.98165 -403.98165 -7.0519035e-08 -6.7936558e-08 -8.9896586e-08 -5.3723961e-08 -403.98165 0 613800 -403.98165 -403.98165 1.1263362e-08 6.3132251e-09 1.8691311e-08 8.7855508e-09 -403.98165 0 613885 -403.98165 -403.98165 -4.7530314e-09 5.2866701e-09 -9.1852482e-09 -1.0360516e-08 -403.98165 0 Loop time of 27.9489 on 1 procs for 1386 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.981407936 -403.981646443 -403.981646443 Force two-norm initial, final = 0.29998 1.32438e-11 Force max component initial, final = 0.268191 8.86069e-12 Final line search alpha, max atom move = 1 8.86069e-12 Iterations, force evaluations = 1386 2772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.289 | 25.289 | 25.289 | 0.0 | 90.48 Neigh | 0.29391 | 0.29391 | 0.29391 | 0.0 | 1.05 Comm | 0.6009 | 0.6009 | 0.6009 | 0.0 | 2.15 Output | 0.00071263 | 0.00071263 | 0.00071263 | 0.0 | 0.00 Modify | 0.019436 | 0.019436 | 0.019436 | 0.0 | 0.07 Other | | 1.745 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 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 : 613885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 613885 -403.97811 -403.97811 13.978215 -10.159398 7.0299106 45.064132 -403.97811 0 613900 -403.97812 -403.97812 -0.857593 -6.242111 -7.6365523 11.305884 -403.97812 0 614000 -403.97813 -403.97813 -0.20403059 1.1451334 0.85135886 -2.608584 -403.97813 0 614100 -403.97813 -403.97813 -0.10749107 0.061673405 -0.24048697 -0.14365963 -403.97813 0 614200 -403.97813 -403.97813 -0.19561188 -0.15603132 -0.14473469 -0.28606965 -403.97813 0 614300 -403.97813 -403.97813 -0.0061456815 -0.072490212 -0.016185628 0.070238795 -403.97813 0 614388 -403.97813 -403.97813 -0.012009216 -0.037859246 -0.0073858303 0.0092174301 -403.97813 0 Loop time of 10.0311 on 1 procs for 503 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.978110481 -403.978125826 -403.978125826 Force two-norm initial, final = 0.044981 4.14255e-05 Force max component initial, final = 0.0385439 3.2382e-05 Final line search alpha, max atom move = 1 3.2382e-05 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1599 | 9.1599 | 9.1599 | 0.0 | 91.32 Neigh | 0.046363 | 0.046363 | 0.046363 | 0.0 | 0.46 Comm | 0.20363 | 0.20363 | 0.20363 | 0.0 | 2.03 Output | 0.0002563 | 0.0002563 | 0.0002563 | 0.0 | 0.00 Modify | 0.0011406 | 0.0011406 | 0.0011406 | 0.0 | 0.01 Other | | 0.6198 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43284 ave 43284 max 43284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43284 Ave neighs/atom = 373.138 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 : 614388 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614388 -403.99967 -403.99967 -29.429829 107.15498 -6.4005748 -189.04389 -403.99967 0 614400 -403.99977 -403.99977 35.889383 44.822129 72.719447 -9.8734267 -403.99977 0 614500 -403.9998 -403.9998 -5.1298839 -4.2879418 -2.4989778 -8.602732 -403.9998 0 614600 -403.9998 -403.9998 2.2152556 0.26545159 3.9900977 2.3902175 -403.9998 0 614700 -403.9998 -403.9998 0.21667404 0.2949172 -0.39105805 0.74616295 -403.9998 0 614800 -403.9998 -403.9998 0.36890471 -0.084740014 -0.21342158 1.4048757 -403.9998 0 614900 -403.9998 -403.9998 0.27210424 0.0085740775 -0.0025157952 0.81025445 -403.9998 0 614993 -403.9998 -403.9998 -0.12070672 -0.12192295 -0.11434531 -0.12585189 -403.9998 0 Loop time of 12.4777 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 = -403.99966815 -403.999800627 -403.999800627 Force two-norm initial, final = 0.19558 0.00018601 Force max component initial, final = 0.161693 0.000107646 Final line search alpha, max atom move = 1 0.000107646 Iterations, force evaluations = 605 1210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.18 | 11.18 | 11.18 | 0.0 | 89.60 Neigh | 0.22788 | 0.22788 | 0.22788 | 0.0 | 1.83 Comm | 0.34688 | 0.34688 | 0.34688 | 0.0 | 2.78 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.00 Modify | 0.0014038 | 0.0014038 | 0.0014038 | 0.0 | 0.01 Other | | 0.7214 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43526 ave 43526 max 43526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43526 Ave neighs/atom = 375.224 Neighbor list builds = 40 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 : 614993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 614993 -404.04564 -404.04564 -86.871544 218.30948 -31.993954 -446.93015 -404.04564 0 615000 -404.04603 -404.04603 -40.196422 -62.74318 -37.278822 -20.567265 -404.04603 0 615100 -404.04619 -404.04619 -2.3063559 -3.5935002 4.9669176 -8.2924851 -404.04619 0 615200 -404.04619 -404.04619 -1.6145165 2.4804853 -5.8255512 -1.4984837 -404.04619 0 615300 -404.0462 -404.0462 -0.22104627 -0.70049273 0.28133068 -0.24397675 -404.0462 0 615400 -404.0462 -404.0462 0.23200004 0.18780217 1.2587425 -0.75054454 -404.0462 0 615500 -404.0462 -404.0462 0.0040236196 -0.17362173 0.15911519 0.026577398 -404.0462 0 615600 -404.0462 -404.0462 0.010276881 0.0069489582 0.014607658 0.009274028 -404.0462 0 615700 -404.0462 -404.0462 -0.007428559 -0.0048811171 -0.0069380176 -0.010466542 -404.0462 0 615800 -404.0462 -404.0462 -2.0436136e-05 -2.885247e-05 -6.9119978e-05 3.666404e-05 -404.0462 0 615900 -404.0462 -404.0462 -1.2685042e-07 4.2379428e-07 6.2209305e-07 -1.4264386e-06 -404.0462 0 616000 -404.0462 -404.0462 -1.2206737e-08 -2.7685982e-08 -2.9089063e-08 2.0154833e-08 -404.0462 0 616100 -404.0462 -404.0462 7.7388121e-09 2.7956848e-09 2.2233846e-08 -1.8130949e-09 -404.0462 0 616113 -404.0462 -404.0462 -1.6814889e-09 -4.944955e-09 -5.0469304e-10 4.0518127e-10 -404.0462 0 Loop time of 22.9811 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 = -404.045638134 -404.046195666 -404.046195666 Force two-norm initial, final = 0.443719 5.73829e-12 Force max component initial, final = 0.382257 4.22869e-12 Final line search alpha, max atom move = 1 4.22869e-12 Iterations, force evaluations = 1120 2240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.577 | 20.577 | 20.577 | 0.0 | 89.54 Neigh | 0.49592 | 0.49592 | 0.49592 | 0.0 | 2.16 Comm | 0.6072 | 0.6072 | 0.6072 | 0.0 | 2.64 Output | 0.00057578 | 0.00057578 | 0.00057578 | 0.0 | 0.00 Modify | 0.0026147 | 0.0026147 | 0.0026147 | 0.0 | 0.01 Other | | 1.297 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43324 ave 43324 max 43324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43324 Ave neighs/atom = 373.483 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 616113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616113 -404.11478 -404.11478 -128.36711 336.34477 -41.533173 -679.91292 -404.11478 0 616200 -404.11601 -404.11601 3.5587076 -1.2335481 2.0266557 9.8830152 -404.11601 0 616300 -404.11603 -404.11603 -1.6366577 -1.8441518 -4.8131401 1.7473188 -404.11603 0 616400 -404.11603 -404.11603 -1.87119 -3.1354696 -2.1692934 -0.30880715 -404.11603 0 616500 -404.11603 -404.11603 -0.56268708 0.5437198 -1.1777327 -1.0540484 -404.11603 0 616600 -404.11603 -404.11603 0.24264633 0.4722789 0.025194537 0.23046556 -404.11603 0 616700 -404.11603 -404.11603 -0.011955408 -0.049667652 -0.047315975 0.061117402 -404.11603 0 616800 -404.11603 -404.11603 -0.018863482 -0.018829376 -0.019316439 -0.018444632 -404.11603 0 616900 -404.11603 -404.11603 0.0012868542 0.0007237359 0.00040530197 0.0027315248 -404.11603 0 616939 -404.11603 -404.11603 0.0022378583 0.0007818051 0.00036616599 0.0055656037 -404.11603 0 Loop time of 17.2203 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 = linesearch alpha is zero Energy initial, next-to-last, final = -404.114776881 -404.116032876 -404.116032876 Force two-norm initial, final = 0.674826 7.11366e-06 Force max component initial, final = 0.581477 4.76021e-06 Final line search alpha, max atom move = 0.5 2.3801e-06 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.906 | 14.906 | 14.906 | 0.0 | 86.56 Neigh | 0.69925 | 0.69925 | 0.69925 | 0.0 | 4.06 Comm | 0.4868 | 0.4868 | 0.4868 | 0.0 | 2.83 Output | 0.00040483 | 0.00040483 | 0.00040483 | 0.0 | 0.00 Modify | 0.0019002 | 0.0019002 | 0.0019002 | 0.0 | 0.01 Other | | 1.126 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43320 ave 43320 max 43320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43320 Ave neighs/atom = 373.448 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 : 616939 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 616939 -404.20519 -404.20519 -189.96293 397.40909 -66.567927 -900.72995 -404.20519 0 617000 -404.2073 -404.2073 -90.521169 -54.076655 -97.363021 -120.12383 -404.2073 0 617100 -404.20736 -404.20736 1.7849614 -4.5900098 9.3416269 0.60326718 -404.20736 0 617200 -404.20736 -404.20736 1.5547685 0.52358185 1.0728432 3.0678806 -404.20736 0 617300 -404.20737 -404.20737 0.0077710949 0.22983161 -0.55258598 0.34606766 -404.20737 0 617400 -404.20737 -404.20737 -1.1900089 -1.0238103 -3.1994741 0.65325756 -404.20737 0 617500 -404.20737 -404.20737 0.089509248 -0.080396511 -0.088367592 0.43729185 -404.20737 0 617600 -404.20737 -404.20737 0.15269652 -0.032885253 -0.012613956 0.50358877 -404.20737 0 617700 -404.20737 -404.20737 0.072265508 0.0038257207 0.0050558277 0.20791498 -404.20737 0 617800 -404.20737 -404.20737 0.082789066 -0.020188554 -0.019534985 0.28809074 -404.20737 0 617900 -404.20737 -404.20737 0.010668521 -0.004164054 -0.0040655157 0.040235134 -404.20737 0 617936 -404.20737 -404.20737 0.085548619 0.0081678366 0.0087112858 0.23976674 -404.20737 0 Loop time of 20.8666 on 1 procs for 997 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.205185242 -404.207365657 -404.207365657 Force two-norm initial, final = 0.876469 0.000206194 Force max component initial, final = 0.770219 0.000205045 Final line search alpha, max atom move = 1 0.000205045 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.243 | 18.243 | 18.243 | 0.0 | 87.42 Neigh | 0.80435 | 0.80435 | 0.80435 | 0.0 | 3.85 Comm | 0.55599 | 0.55599 | 0.55599 | 0.0 | 2.66 Output | 0.0004847 | 0.0004847 | 0.0004847 | 0.0 | 0.00 Modify | 0.0023167 | 0.0023167 | 0.0023167 | 0.0 | 0.01 Other | | 1.261 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43312 ave 43312 max 43312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43312 Ave neighs/atom = 373.379 Neighbor list builds = 100 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 617936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 617936 -404.31404 -404.31404 -229.63695 464.5638 -87.670163 -1065.8045 -404.31404 0 618000 -404.31703 -404.31703 20.274738 44.591528 38.731851 -22.499167 -404.31703 0 618100 -404.31715 -404.31715 0.94193672 9.9239666 -4.1976463 -2.9005102 -404.31715 0 618200 -404.31716 -404.31716 1.4831434 0.35851813 0.98745278 3.1034594 -404.31716 0 618300 -404.31716 -404.31716 0.028155471 -0.47337023 0.092371309 0.46546534 -404.31716 0 618400 -404.31716 -404.31716 1.388194 1.6940248 1.2576721 1.212885 -404.31716 0 618500 -404.31716 -404.31716 -0.072326329 -0.012029206 -0.011909341 -0.19304044 -404.31716 0 618600 -404.31716 -404.31716 -0.046889647 0.019125434 0.017741609 -0.17753598 -404.31716 0 618700 -404.31716 -404.31716 -0.0015535829 0.0020822237 0.0016101655 -0.0083531378 -404.31716 0 618800 -404.31716 -404.31716 9.1523278e-07 7.3843592e-06 -6.4066558e-06 1.7679949e-06 -404.31716 0 618900 -404.31716 -404.31716 -2.5809748e-08 -1.3026553e-07 7.9243392e-08 -2.640711e-08 -404.31716 0 618930 -404.31716 -404.31716 3.3877823e-09 1.2403784e-08 -3.8989889e-09 1.6585516e-09 -404.31716 0 Loop time of 20.9836 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 = -404.314044409 -404.317155506 -404.317155506 Force two-norm initial, final = 1.03605 2.20912e-11 Force max component initial, final = 0.911203 1.05998e-11 Final line search alpha, max atom move = 1 1.05998e-11 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.445 | 18.445 | 18.445 | 0.0 | 87.90 Neigh | 0.75031 | 0.75031 | 0.75031 | 0.0 | 3.58 Comm | 0.49606 | 0.49606 | 0.49606 | 0.0 | 2.36 Output | 0.00047278 | 0.00047278 | 0.00047278 | 0.0 | 0.00 Modify | 0.0022333 | 0.0022333 | 0.0022333 | 0.0 | 0.01 Other | | 1.289 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43360 ave 43360 max 43360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43360 Ave neighs/atom = 373.793 Neighbor list builds = 113 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 : 618930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 618930 -404.43708 -404.43708 -241.96646 521.15777 -68.755788 -1178.3014 -404.43708 0 619000 -404.44085 -404.44085 74.239458 108.45133 44.26128 70.005759 -404.44085 0 619100 -404.44099 -404.44099 0.38733998 4.0907606 1.6259443 -4.5546849 -404.44099 0 619200 -404.44099 -404.44099 0.14565773 0.50024892 1.3173863 -1.380662 -404.44099 0 619300 -404.44099 -404.44099 -2.099933 -2.9436276 -1.6128618 -1.7433097 -404.44099 0 619400 -404.44099 -404.44099 0.33534587 0.47214295 -0.0078863533 0.54178101 -404.44099 0 619500 -404.44099 -404.44099 -0.38801538 -0.55510756 -0.41407677 -0.19486181 -404.44099 0 619600 -404.44099 -404.44099 -0.44342071 -0.52434877 -0.58809724 -0.21781612 -404.44099 0 619700 -404.44099 -404.44099 -0.021461741 0.034199509 0.032554749 -0.13113948 -404.44099 0 619800 -404.44099 -404.44099 0.29991709 -0.7778954 0.48684898 1.1907977 -404.44099 0 619900 -404.44099 -404.44099 -0.33220139 -0.39659416 -0.44743493 -0.15257508 -404.44099 0 620000 -404.44099 -404.44099 -0.021835848 -0.044193823 -0.051216343 0.029902622 -404.44099 0 620100 -404.44099 -404.44099 2.8153041 0.67412245 3.0707658 4.7010241 -404.44099 0 620200 -404.44099 -404.44099 0.12552492 -0.11107324 -0.057781941 0.54542995 -404.44099 0 620300 -404.44099 -404.44099 0.085221059 -0.020644204 0.0061381049 0.27016928 -404.44099 0 620400 -404.44099 -404.44099 0.02182881 0.027316732 -0.0058724437 0.044042142 -404.44099 0 620493 -404.44099 -404.44099 -0.0068279913 -0.023875308 -0.020238673 0.023630007 -404.44099 0 Loop time of 32.3367 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 = -404.437082887 -404.440989897 -404.440989897 Force two-norm initial, final = 1.14701 4.41898e-05 Force max component initial, final = 1.00714 2.03974e-05 Final line search alpha, max atom move = 1 2.03974e-05 Iterations, force evaluations = 1563 3126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.346 | 28.346 | 28.346 | 0.0 | 87.66 Neigh | 0.94706 | 0.94706 | 0.94706 | 0.0 | 2.93 Comm | 0.86337 | 0.86337 | 0.86337 | 0.0 | 2.67 Output | 0.00071788 | 0.00071788 | 0.00071788 | 0.0 | 0.00 Modify | 0.0035539 | 0.0035539 | 0.0035539 | 0.0 | 0.01 Other | | 2.176 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43408 ave 43408 max 43408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43408 Ave neighs/atom = 374.207 Neighbor list builds = 112 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 620493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 620493 -404.56844 -404.56844 -239.13132 559.74752 -53.742633 -1223.3989 -404.56844 0 620500 -404.57135 -404.57135 56.184585 -57.249359 166.10115 59.701961 -404.57135 0 620600 -404.57276 -404.57276 -49.525319 -61.57761 -49.909767 -37.08858 -404.57276 0 620700 -404.57283 -404.57283 3.3604435 1.5933377 9.2743898 -0.78639693 -404.57283 0 620800 -404.57283 -404.57283 -0.43581876 0.47470693 -0.49045321 -1.29171 -404.57283 0 620900 -404.57283 -404.57283 -0.45015936 0.31551015 -1.3484995 -0.31748878 -404.57283 0 621000 -404.57283 -404.57283 0.12271686 0.034061772 -0.15063861 0.48472741 -404.57283 0 621015 -404.57283 -404.57283 -0.091164295 -0.07839549 -0.19045061 -0.0046467857 -404.57283 0 Loop time of 11.7343 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 = -404.568437469 -404.572830132 -404.572830132 Force two-norm initial, final = 1.19793 0.000228659 Force max component initial, final = 1.04545 0.000162728 Final line search alpha, max atom move = 1 0.000162728 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6308 | 9.6308 | 9.6308 | 0.0 | 82.07 Neigh | 1.1506 | 1.1506 | 1.1506 | 0.0 | 9.81 Comm | 0.32554 | 0.32554 | 0.32554 | 0.0 | 2.77 Output | 0.0002985 | 0.0002985 | 0.0002985 | 0.0 | 0.00 Modify | 0.0011811 | 0.0011811 | 0.0011811 | 0.0 | 0.01 Other | | 0.6259 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43432 ave 43432 max 43432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43432 Ave neighs/atom = 374.414 Neighbor list builds = 137 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 621015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621015 -404.70125 -404.70125 -252.08327 512.77238 -51.815317 -1217.2069 -404.70125 0 621100 -404.7056 -404.7056 -10.74309 -41.98447 75.483466 -65.728266 -404.7056 0 621200 -404.7057 -404.7057 -3.1014401 -14.999566 0.10003508 5.5952103 -404.7057 0 621300 -404.70571 -404.70571 -1.6522578 -1.0316919 -4.4071556 0.48207397 -404.70571 0 621400 -404.70571 -404.70571 -1.0609928 -0.10128248 -1.6177445 -1.4639514 -404.70571 0 621500 -404.70571 -404.70571 -0.089085309 -0.15142964 -0.041313611 -0.074512676 -404.70571 0 621600 -404.70571 -404.70571 -0.042681012 -0.021065622 -0.049843815 -0.0571336 -404.70571 0 621603 -404.70571 -404.70571 0.0011099118 0.031099594 0.005445311 -0.03321517 -404.70571 0 Loop time of 12.5891 on 1 procs for 588 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.701251136 -404.705705898 -404.705705898 Force two-norm initial, final = 1.17781 4.70309e-05 Force max component initial, final = 1.03992 2.83823e-05 Final line search alpha, max atom move = 1 2.83823e-05 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.896 | 10.896 | 10.896 | 0.0 | 86.55 Neigh | 0.72183 | 0.72183 | 0.72183 | 0.0 | 5.73 Comm | 0.24794 | 0.24794 | 0.24794 | 0.0 | 1.97 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.00 Modify | 0.0013468 | 0.0013468 | 0.0013468 | 0.0 | 0.01 Other | | 0.7217 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43448 ave 43448 max 43448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43448 Ave neighs/atom = 374.552 Neighbor list builds = 84 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 621603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 621603 -404.82695 -404.82695 -243.38175 461.48644 -39.091534 -1152.5402 -404.82695 0 621700 -404.83091 -404.83091 12.407203 16.089781 8.5568578 12.57497 -404.83091 0 621800 -404.83095 -404.83095 3.6428565 4.054567 2.5681313 4.3058711 -404.83095 0 621900 -404.83095 -404.83095 0.30430609 1.3586592 2.601147 -3.0468879 -404.83095 0 622000 -404.83095 -404.83095 0.43532066 0.2226941 0.79884473 0.28442315 -404.83095 0 622100 -404.83095 -404.83095 -0.90062615 0.028854044 -0.8226583 -1.9080742 -404.83095 0 622200 -404.83095 -404.83095 0.039863952 0.25034318 -0.052551111 -0.078200217 -404.83095 0 622300 -404.83095 -404.83095 0.14047918 0.017438018 0.28738234 0.11661719 -404.83095 0 622371 -404.83095 -404.83095 -0.004766463 -0.018812967 0.00045496685 0.004058611 -404.83095 0 Loop time of 16.2369 on 1 procs for 768 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.826952351 -404.830951397 -404.830951397 Force two-norm initial, final = 1.10656 1.80691e-05 Force max component initial, final = 0.984447 1.60615e-05 Final line search alpha, max atom move = 1 1.60615e-05 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.307 | 14.307 | 14.307 | 0.0 | 88.12 Neigh | 0.6321 | 0.6321 | 0.6321 | 0.0 | 3.89 Comm | 0.30722 | 0.30722 | 0.30722 | 0.0 | 1.89 Output | 0.00033379 | 0.00033379 | 0.00033379 | 0.0 | 0.00 Modify | 0.0017631 | 0.0017631 | 0.0017631 | 0.0 | 0.01 Other | | 0.9883 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43436 ave 43436 max 43436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43436 Ave neighs/atom = 374.448 Neighbor list builds = 90 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 : 622371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 622371 -404.93578 -404.93578 -205.05102 359.02773 -6.3740239 -967.80678 -404.93578 0 622400 -404.93835 -404.93835 -5.7476595 65.894897 -22.184819 -60.953057 -404.93835 0 622500 -404.9387 -404.9387 14.117939 54.41961 -25.449479 13.383687 -404.9387 0 622600 -404.93871 -404.93871 -3.0945445 -0.62150819 -1.2974037 -7.3647215 -404.93871 0 622700 -404.93871 -404.93871 0.31513375 0.29808626 1.0851691 -0.43785409 -404.93871 0 622800 -404.93872 -404.93872 -1.0133163 -0.59961196 -1.5311361 -0.90920091 -404.93872 0 622900 -404.93872 -404.93872 0.0047283797 -0.064482732 -0.047714089 0.12638196 -404.93872 0 623000 -404.93872 -404.93872 -0.012355335 -0.00175777 0.0036848211 -0.038993057 -404.93872 0 623100 -404.93872 -404.93872 0.00017379372 -0.00099281009 0.0013277271 0.00018646418 -404.93872 0 623200 -404.93872 -404.93872 -2.1580299e-08 1.4983773e-07 -2.8518527e-07 7.0606644e-08 -404.93872 0 623300 -404.93872 -404.93872 7.9114992e-09 1.798906e-08 5.898542e-09 -1.531041e-10 -404.93872 0 623394 -404.93872 -404.93872 -3.6445338e-10 -1.005274e-09 -1.4913163e-09 1.4032302e-09 -404.93872 0 Loop time of 21.5259 on 1 procs for 1023 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.935782671 -404.938715083 -404.938715083 Force two-norm initial, final = 0.922061 3.27025e-12 Force max component initial, final = 0.826485 1.27341e-12 Final line search alpha, max atom move = 1 1.27341e-12 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.814 | 18.814 | 18.814 | 0.0 | 87.40 Neigh | 1.0085 | 1.0085 | 1.0085 | 0.0 | 4.68 Comm | 0.49357 | 0.49357 | 0.49357 | 0.0 | 2.29 Output | 0.00048184 | 0.00048184 | 0.00048184 | 0.0 | 0.00 Modify | 0.0022948 | 0.0022948 | 0.0022948 | 0.0 | 0.01 Other | | 1.207 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43404 ave 43404 max 43404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43404 Ave neighs/atom = 374.172 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 : 623394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 623394 -405.01789 -405.01789 -152.80333 221.33182 42.279753 -722.02156 -405.01789 0 623400 -405.01896 -405.01896 -134.05329 -169.2094 -161.72071 -71.229759 -405.01896 0 623500 -405.01952 -405.01952 -15.524824 -4.9015864 -28.783329 -12.889556 -405.01952 0 623600 -405.01955 -405.01955 1.4054782 4.2183651 1.4636042 -1.4655348 -405.01955 0 623700 -405.01955 -405.01955 -0.51177559 1.2527071 -2.1343857 -0.65364817 -405.01955 0 623800 -405.01955 -405.01955 0.57359501 4.0179255 -1.949135 -0.3480054 -405.01955 0 623900 -405.01955 -405.01955 -0.040918278 0.042800969 -0.14468261 -0.020873192 -405.01955 0 624000 -405.01955 -405.01955 -0.043819122 -0.064840118 0.031547173 -0.098164422 -405.01955 0 624058 -405.01955 -405.01955 -0.0046290987 -0.007241258 -0.0099406019 0.0032945638 -405.01955 0 Loop time of 14.1165 on 1 procs for 664 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.017890501 -405.019552735 -405.019552735 Force two-norm initial, final = 0.677239 1.10823e-05 Force max component initial, final = 0.616485 8.48668e-06 Final line search alpha, max atom move = 1 8.48668e-06 Iterations, force evaluations = 664 1328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.233 | 12.233 | 12.233 | 0.0 | 86.65 Neigh | 0.75671 | 0.75671 | 0.75671 | 0.0 | 5.36 Comm | 0.33616 | 0.33616 | 0.33616 | 0.0 | 2.38 Output | 0.00032878 | 0.00032878 | 0.00032878 | 0.0 | 0.00 Modify | 0.021822 | 0.021822 | 0.021822 | 0.0 | 0.15 Other | | 0.7689 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43424 ave 43424 max 43424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43424 Ave neighs/atom = 374.345 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 : 624058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624058 -405.06543 -405.06543 -92.923647 69.313802 76.224155 -424.3089 -405.06543 0 624100 -405.06595 -405.06595 46.00101 45.400754 42.531483 50.070792 -405.06595 0 624200 -405.066 -405.066 -2.628547 9.0476331 -7.4928112 -9.4404628 -405.066 0 624300 -405.066 -405.066 -0.44623781 -1.8190477 -1.8148981 2.2952324 -405.066 0 624400 -405.066 -405.066 0.047378948 0.56684796 0.058488989 -0.4832001 -405.066 0 624500 -405.066 -405.066 -0.011042169 -0.16000588 -0.10823256 0.23511194 -405.066 0 624600 -405.066 -405.066 0.086339184 0.075575085 0.13256202 0.050880449 -405.066 0 624700 -405.066 -405.066 -0.0020491896 -0.0013570171 -0.0019810764 -0.0028094754 -405.066 0 624800 -405.066 -405.066 -0.00029797679 0.00014090416 0.0061345712 -0.0071694057 -405.066 0 624900 -405.066 -405.066 5.3209609e-08 3.82303e-08 -1.4970967e-07 2.7110819e-07 -405.066 0 624992 -405.066 -405.066 -2.5103097e-09 1.8457722e-09 -1.0694506e-09 -8.3072507e-09 -405.066 0 Loop time of 19.5547 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 = -405.065425789 -405.066003957 -405.066003957 Force two-norm initial, final = 0.391624 7.63939e-12 Force max component initial, final = 0.362242 7.09261e-12 Final line search alpha, max atom move = 1 7.09261e-12 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.021 | 17.021 | 17.021 | 0.0 | 87.04 Neigh | 0.66668 | 0.66668 | 0.66668 | 0.0 | 3.41 Comm | 0.50413 | 0.50413 | 0.50413 | 0.0 | 2.58 Output | 0.00044799 | 0.00044799 | 0.00044799 | 0.0 | 0.00 Modify | 0.0021391 | 0.0021391 | 0.0021391 | 0.0 | 0.01 Other | | 1.36 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 Neighbor list builds = 89 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 : 624992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 624992 -405.07448 -405.07448 -17.331209 -105.45304 127.43799 -73.978582 -405.07448 0 625000 -405.07451 -405.07451 -6.6317182 -34.733514 -0.43272495 15.271085 -405.07451 0 625100 -405.07453 -405.07453 -1.70179 0.63699802 -3.8253017 -1.9170664 -405.07453 0 625200 -405.07453 -405.07453 -0.073663773 -1.1170459 -3.5783072 4.4743618 -405.07453 0 625300 -405.07453 -405.07453 -0.78101145 -0.52876639 -0.38121603 -1.4330519 -405.07453 0 625400 -405.07453 -405.07453 -0.02209517 -0.070643845 -0.1243456 0.12870394 -405.07453 0 625464 -405.07453 -405.07453 0.017939596 0.012978638 0.020132706 0.020707444 -405.07453 0 Loop time of 9.63388 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 = -405.074478276 -405.074530408 -405.074530408 Force two-norm initial, final = 0.158477 3.14197e-05 Force max component initial, final = 0.108788 1.76773e-05 Final line search alpha, max atom move = 1 1.76773e-05 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5452 | 8.5452 | 8.5452 | 0.0 | 88.70 Neigh | 0.14204 | 0.14204 | 0.14204 | 0.0 | 1.47 Comm | 0.29271 | 0.29271 | 0.29271 | 0.0 | 3.04 Output | 0.00023198 | 0.00023198 | 0.00023198 | 0.0 | 0.00 Modify | 0.021413 | 0.021413 | 0.021413 | 0.0 | 0.22 Other | | 0.6323 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 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 : 625464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 625464 -405.04557 -405.04557 39.793857 -307.99735 178.8322 248.54672 -405.04557 0 625500 -405.04582 -405.04582 -21.78964 -12.773916 -44.482338 -8.1126645 -405.04582 0 625600 -405.04584 -405.04584 -1.2480755 6.1182562 -3.6855009 -6.1769817 -405.04584 0 625700 -405.04584 -405.04584 -0.17197803 0.3065517 -0.10171524 -0.72077055 -405.04584 0 625800 -405.04584 -405.04584 -0.23253742 0.077064944 -0.093596193 -0.68108101 -405.04584 0 625900 -405.04584 -405.04584 -0.019675992 0.0078944507 -0.049452455 -0.017469971 -405.04584 0 626000 -405.04584 -405.04584 -0.051109841 -0.084834366 -0.058178347 -0.010316811 -405.04584 0 626100 -405.04584 -405.04584 -0.0026362483 -0.0033603536 -0.0013296779 -0.0032187136 -405.04584 0 626200 -405.04584 -405.04584 -6.2012041e-08 -2.9960681e-06 2.006275e-06 8.0375695e-07 -405.04584 0 626292 -405.04584 -405.04584 -2.721248e-08 -1.2013079e-09 -6.7757068e-08 -1.2679064e-08 -405.04584 0 Loop time of 16.9639 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 = -405.045567381 -405.045838321 -405.045838321 Force two-norm initial, final = 0.379191 8.22627e-11 Force max component initial, final = 0.262921 5.78356e-11 Final line search alpha, max atom move = 1 5.78356e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.17 | 15.17 | 15.17 | 0.0 | 89.42 Neigh | 0.20281 | 0.20281 | 0.20281 | 0.0 | 1.20 Comm | 0.48575 | 0.48575 | 0.48575 | 0.0 | 2.86 Output | 0.020741 | 0.020741 | 0.020741 | 0.0 | 0.12 Modify | 0.022299 | 0.022299 | 0.022299 | 0.0 | 0.13 Other | | 1.062 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 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 : 626292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 626292 -404.98399 -404.98399 119.35903 -412.39368 219.14044 551.33031 -404.98399 0 626300 -404.98477 -404.98477 187.38193 -0.41866933 243.55774 319.00672 -404.98477 0 626400 -404.98502 -404.98502 8.7286103 -15.908952 -10.016641 52.111424 -404.98502 0 626500 -404.98504 -404.98504 -1.3378361 -1.6598703 -4.8814545 2.5278164 -404.98504 0 626600 -404.98504 -404.98504 -0.8062275 0.57014444 -2.7338684 -0.25495851 -404.98504 0 626700 -404.98504 -404.98504 -0.28595415 -0.72669509 0.0037212102 -0.13488857 -404.98504 0 626800 -404.98504 -404.98504 -0.30140046 -0.82008813 0.12022772 -0.20434096 -404.98504 0 626900 -404.98504 -404.98504 0.043283856 0.052803244 0.07535352 0.0016948039 -404.98504 0 627000 -404.98504 -404.98504 0.0017504489 0.00027674304 0.0021609078 0.0028136958 -404.98504 0 627100 -404.98504 -404.98504 -2.4195101e-07 9.2727834e-08 3.1422137e-07 -1.1328022e-06 -404.98504 0 627200 -404.98504 -404.98504 -1.0618301e-08 2.0616946e-08 -4.8478117e-09 -4.7624038e-08 -404.98504 0 627262 -404.98504 -404.98504 4.9546695e-09 3.8448523e-09 3.3421339e-09 7.6770225e-09 -404.98504 0 Loop time of 20.5511 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 = -404.983986004 -404.985042592 -404.985042592 Force two-norm initial, final = 0.637673 9.55279e-12 Force max component initial, final = 0.470655 6.55303e-12 Final line search alpha, max atom move = 1 6.55303e-12 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.919 | 17.919 | 17.919 | 0.0 | 87.19 Neigh | 0.91645 | 0.91645 | 0.91645 | 0.0 | 4.46 Comm | 0.46979 | 0.46979 | 0.46979 | 0.0 | 2.29 Output | 0.0004828 | 0.0004828 | 0.0004828 | 0.0 | 0.00 Modify | 0.022666 | 0.022666 | 0.022666 | 0.0 | 0.11 Other | | 1.222 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43395 ave 43395 max 43395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43395 Ave neighs/atom = 374.095 Neighbor list builds = 118 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 : 627262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 627262 -404.89812 -404.89812 169.94978 -534.17872 243.6971 800.33095 -404.89812 0 627300 -404.89993 -404.89993 -5.593538 -49.827886 35.119169 -2.0718966 -404.89993 0 627400 -404.9001 -404.9001 -3.9630071 -17.249848 -5.0702412 10.431067 -404.9001 0 627500 -404.90011 -404.90011 -0.53147234 -2.3628416 -4.3366214 5.105046 -404.90011 0 627600 -404.90011 -404.90011 1.501728 2.9060897 0.66508907 0.93400512 -404.90011 0 627700 -404.90011 -404.90011 -0.1607793 -0.21813935 0.11993254 -0.3841311 -404.90011 0 627800 -404.90011 -404.90011 0.19324827 0.51891087 -0.0492354 0.11006934 -404.90011 0 627900 -404.90011 -404.90011 -0.083138869 -0.09100294 -0.061759951 -0.096653714 -404.90011 0 628000 -404.90011 -404.90011 0.0020367614 -0.015444099 -0.0033979317 0.024952315 -404.90011 0 628100 -404.90011 -404.90011 -1.9498608e-05 -1.5120689e-05 -1.340216e-05 -2.9972975e-05 -404.90011 0 628200 -404.90011 -404.90011 -8.7392166e-08 -4.2085508e-09 -1.8137592e-07 -7.659203e-08 -404.90011 0 628300 -404.90011 -404.90011 -7.2006477e-09 -9.6496365e-09 -1.1669311e-08 -2.8299506e-10 -404.90011 0 628304 -404.90011 -404.90011 3.4188797e-09 1.7899537e-08 -7.9933089e-09 3.504111e-10 -404.90011 0 Loop time of 21.9502 on 1 procs for 1042 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.89812229 -404.90011431 -404.90011431 Force two-norm initial, final = 0.877031 1.83146e-11 Force max component initial, final = 0.683286 1.52884e-11 Final line search alpha, max atom move = 1 1.52884e-11 Iterations, force evaluations = 1042 2084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.112 | 19.112 | 19.112 | 0.0 | 87.07 Neigh | 1.031 | 1.031 | 1.031 | 0.0 | 4.70 Comm | 0.57705 | 0.57705 | 0.57705 | 0.0 | 2.63 Output | 0.00050855 | 0.00050855 | 0.00050855 | 0.0 | 0.00 Modify | 0.0023365 | 0.0023365 | 0.0023365 | 0.0 | 0.01 Other | | 1.228 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43391 ave 43391 max 43391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43391 Ave neighs/atom = 374.06 Neighbor list builds = 121 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 : 628304 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 628304 -404.7979 -404.7979 199.70066 -594.33296 249.58212 943.85281 -404.7979 0 628400 -404.80056 -404.80056 -8.6408569 -4.6138439 -1.6074861 -19.701241 -404.80056 0 628500 -404.80059 -404.80059 3.7133053 -6.7528864 -1.8020707 19.694873 -404.80059 0 628600 -404.80059 -404.80059 -0.14807964 -1.1957018 1.6792127 -0.9277498 -404.80059 0 628700 -404.80059 -404.80059 -0.10495399 0.30759649 -0.30390878 -0.31854967 -404.80059 0 628800 -404.80059 -404.80059 -0.24173606 -0.13500102 -0.62176049 0.031553327 -404.80059 0 628900 -404.80059 -404.80059 -0.087334628 -0.27420931 -0.13712253 0.14932796 -404.80059 0 629000 -404.80059 -404.80059 -0.036105186 -0.043836178 -0.022933707 -0.041545674 -404.80059 0 629100 -404.80059 -404.80059 0.0029784727 -0.011344538 -0.0088638747 0.029143831 -404.80059 0 629200 -404.80059 -404.80059 2.1958265e-07 -5.725764e-06 6.1655436e-06 2.1896831e-07 -404.80059 0 629300 -404.80059 -404.80059 -4.649761e-09 3.9298192e-09 8.6251794e-09 -2.6504282e-08 -404.80059 0 629374 -404.80059 -404.80059 -7.4969591e-09 -7.0737825e-09 -2.0314848e-09 -1.338561e-08 -404.80059 0 Loop time of 22.6181 on 1 procs for 1070 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.797900891 -404.800587878 -404.800587878 Force two-norm initial, final = 1.01138 1.33592e-11 Force max component initial, final = 0.805928 1.14279e-11 Final line search alpha, max atom move = 1 1.14279e-11 Iterations, force evaluations = 1070 2140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.454 | 19.454 | 19.454 | 0.0 | 86.01 Neigh | 1.1537 | 1.1537 | 1.1537 | 0.0 | 5.10 Comm | 0.60973 | 0.60973 | 0.60973 | 0.0 | 2.70 Output | 0.00050902 | 0.00050902 | 0.00050902 | 0.0 | 0.00 Modify | 0.0024283 | 0.0024283 | 0.0024283 | 0.0 | 0.01 Other | | 1.397 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43390 ave 43390 max 43390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43390 Ave neighs/atom = 374.052 Neighbor list builds = 134 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 629374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 629374 -404.69277 -404.69277 205.75134 -630.86707 235.58609 1012.535 -404.69277 0 629400 -404.69549 -404.69549 32.700605 24.71372 25.996287 47.391809 -404.69549 0 629500 -404.69573 -404.69573 -1.824249 -8.1755379 2.9079655 -0.20517455 -404.69573 0 629600 -404.69574 -404.69574 -2.5107476 1.9504131 -9.651379 0.16872312 -404.69574 0 629700 -404.69574 -404.69574 -2.0687732 0.071062885 -3.5128237 -2.7645586 -404.69574 0 629800 -404.69574 -404.69574 0.22025347 0.1635686 0.16317621 0.33401561 -404.69574 0 629900 -404.69574 -404.69574 0.04877731 0.080115653 0.070870983 -0.0046547045 -404.69574 0 630000 -404.69574 -404.69574 0.0071582807 0.010489766 0.010194308 0.00079076744 -404.69574 0 630100 -404.69574 -404.69574 0.00049864843 0.00040861639 0.00039465751 0.00069267138 -404.69574 0 630200 -404.69574 -404.69574 -7.5741731e-08 -8.0234098e-08 -4.1591852e-08 -1.0539924e-07 -404.69574 0 630228 -404.69574 -404.69574 1.1612868e-08 -4.6476701e-08 4.0743724e-08 4.0571581e-08 -404.69574 0 Loop time of 17.8942 on 1 procs for 854 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.692774187 -404.695742115 -404.695742115 Force two-norm initial, final = 1.07552 7.09143e-11 Force max component initial, final = 0.864715 3.97109e-11 Final line search alpha, max atom move = 1 3.97109e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.592 | 15.592 | 15.592 | 0.0 | 87.13 Neigh | 0.75678 | 0.75678 | 0.75678 | 0.0 | 4.23 Comm | 0.50602 | 0.50602 | 0.50602 | 0.0 | 2.83 Output | 0.0004499 | 0.0004499 | 0.0004499 | 0.0 | 0.00 Modify | 0.001941 | 0.001941 | 0.001941 | 0.0 | 0.01 Other | | 1.037 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43370 ave 43370 max 43370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43370 Ave neighs/atom = 373.879 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 : 630228 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 630228 -404.59106 -404.59106 192.38044 -610.58596 211.97144 975.75584 -404.59106 0 630300 -404.59374 -404.59374 -10.897151 -36.060475 29.52194 -26.152917 -404.59374 0 630400 -404.5938 -404.5938 -0.65705572 -0.61535001 -6.8924141 5.5365969 -404.5938 0 630500 -404.59381 -404.59381 -2.9176396 -6.2123718 -2.9306217 0.3900747 -404.59381 0 630600 -404.59381 -404.59381 -0.45703209 -0.29015649 -0.45167873 -0.62926105 -404.59381 0 630700 -404.59381 -404.59381 -0.77144679 -2.1401053 -1.3115771 1.137342 -404.59381 0 630800 -404.59381 -404.59381 0.38430239 -0.18106446 0.81999628 0.51397535 -404.59381 0 630900 -404.59381 -404.59381 -0.067261439 -0.1192961 -0.042702183 -0.039786036 -404.59381 0 631000 -404.59381 -404.59381 0.033930169 0.045225734 0.045825451 0.010739321 -404.59381 0 631100 -404.59381 -404.59381 -0.00070115405 0.0076290606 0.0072443227 -0.016976846 -404.59381 0 631200 -404.59381 -404.59381 -0.0053353229 -0.014750926 -0.014429297 0.013174254 -404.59381 0 631300 -404.59381 -404.59381 8.1521107e-06 0.0011414685 0.0020076058 -0.0031246179 -404.59381 0 631400 -404.59381 -404.59381 9.1216631e-05 9.2992315e-05 9.8654805e-05 8.2002773e-05 -404.59381 0 631410 -404.59381 -404.59381 1.6328776e-07 5.5212686e-07 -9.1786343e-07 8.5559983e-07 -404.59381 0 Loop time of 24.3211 on 1 procs for 1182 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.591060808 -404.59381046 -404.59381046 Force two-norm initial, final = 1.03595 9.26261e-09 Force max component initial, final = 0.833453 1.98746e-09 Final line search alpha, max atom move = 1 1.98746e-09 Iterations, force evaluations = 1182 2364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.628 | 21.628 | 21.628 | 0.0 | 88.93 Neigh | 0.78777 | 0.78777 | 0.78777 | 0.0 | 3.24 Comm | 0.51618 | 0.51618 | 0.51618 | 0.0 | 2.12 Output | 0.00057364 | 0.00057364 | 0.00057364 | 0.0 | 0.00 Modify | 0.0026681 | 0.0026681 | 0.0026681 | 0.0 | 0.01 Other | | 1.386 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43350 ave 43350 max 43350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43350 Ave neighs/atom = 373.707 Neighbor list builds = 88 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 631410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 631410 -404.49944 -404.49944 180.39579 -537.90095 188.30372 890.7846 -404.49944 0 631500 -404.50164 -404.50164 -15.860319 -19.991984 1.0368922 -28.625865 -404.50164 0 631600 -404.50167 -404.50167 -2.3931415 -1.3750422 -12.348431 6.5440491 -404.50167 0 631700 -404.50168 -404.50168 -0.63890602 1.8681169 -0.1778139 -3.6070211 -404.50168 0 631800 -404.50168 -404.50168 2.962001 4.4732945 2.3928718 2.0198368 -404.50168 0 631900 -404.50168 -404.50168 0.014711523 1.2429195 -1.0066088 -0.19217611 -404.50168 0 632000 -404.50168 -404.50168 0.49150593 0.67939494 0.30037782 0.49474504 -404.50168 0 632100 -404.50168 -404.50168 -0.08755878 0.064689931 -0.2247046 -0.10266167 -404.50168 0 632200 -404.50168 -404.50168 -0.00074233017 -0.00047894748 -0.00026898849 -0.0014790545 -404.50168 0 632204 -404.50168 -404.50168 -0.00032438734 -0.00039271437 -0.00035640106 -0.00022404659 -404.50168 0 Loop time of 16.8504 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 = -404.499438974 -404.501677369 -404.501677369 Force two-norm initial, final = 0.936342 6.07353e-07 Force max component initial, final = 0.761084 3.35665e-07 Final line search alpha, max atom move = 1 3.35665e-07 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.131 | 14.131 | 14.131 | 0.0 | 83.86 Neigh | 0.99719 | 0.99719 | 0.99719 | 0.0 | 5.92 Comm | 0.53617 | 0.53617 | 0.53617 | 0.0 | 3.18 Output | 0.00037169 | 0.00037169 | 0.00037169 | 0.0 | 0.00 Modify | 0.0017877 | 0.0017877 | 0.0017877 | 0.0 | 0.01 Other | | 1.184 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43310 ave 43310 max 43310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43310 Ave neighs/atom = 373.362 Neighbor list builds = 106 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 632204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 632204 -404.42274 -404.42274 152.4627 -445.67388 153.39396 749.66802 -404.42274 0 632300 -404.42429 -404.42429 -10.505354 2.0956193 -11.798645 -21.813037 -404.42429 0 632400 -404.4243 -404.4243 0.87704625 8.2499283 -1.9386743 -3.6801152 -404.4243 0 632500 -404.42431 -404.42431 -0.19176151 1.2240898 -2.8238469 1.0244725 -404.42431 0 632600 -404.42431 -404.42431 0.87974427 0.71864468 2.1260631 -0.20547499 -404.42431 0 632700 -404.42431 -404.42431 -0.33775769 -0.53300216 -0.30347341 -0.17679749 -404.42431 0 632800 -404.42431 -404.42431 -0.04384685 0.06533002 -0.021157031 -0.17571354 -404.42431 0 632900 -404.42431 -404.42431 -0.23604681 -0.36676731 -0.075761823 -0.26561129 -404.42431 0 633000 -404.42431 -404.42431 0.0011479601 0.00013803715 0.0022673434 0.0010384999 -404.42431 0 633100 -404.42431 -404.42431 9.3569165e-06 7.942712e-06 5.7296728e-06 1.4398365e-05 -404.42431 0 633200 -404.42431 -404.42431 1.6751662e-10 1.0377309e-09 1.5226829e-08 -1.576201e-08 -404.42431 0 633260 -404.42431 -404.42431 6.1821532e-09 5.4105458e-09 6.47587e-09 6.6600437e-09 -404.42431 0 Loop time of 21.8491 on 1 procs for 1056 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.422741766 -404.424306794 -404.424306794 Force two-norm initial, final = 0.784153 1.35337e-11 Force max component initial, final = 0.640614 5.69068e-12 Final line search alpha, max atom move = 1 5.69068e-12 Iterations, force evaluations = 1056 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.034 | 19.034 | 19.034 | 0.0 | 87.11 Neigh | 0.83124 | 0.83124 | 0.83124 | 0.0 | 3.80 Comm | 0.49079 | 0.49079 | 0.49079 | 0.0 | 2.25 Output | 0.0005002 | 0.0005002 | 0.0005002 | 0.0 | 0.00 Modify | 0.0024378 | 0.0024378 | 0.0024378 | 0.0 | 0.01 Other | | 1.491 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 Neighbor list builds = 90 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 : 633260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 633260 -404.36459 -404.36459 116.68641 -333.49052 114.15737 569.39236 -404.36459 0 633300 -404.36543 -404.36543 3.1100484 -10.150743 51.16078 -31.679892 -404.36543 0 633400 -404.36548 -404.36548 6.3377424 5.681082 3.7091062 9.6230391 -404.36548 0 633500 -404.36549 -404.36549 3.7697722 2.4721202 10.059437 -1.2222404 -404.36549 0 633600 -404.36549 -404.36549 0.57990379 -2.3455218 -0.74390009 4.8291332 -404.36549 0 633700 -404.36549 -404.36549 0.19751688 0.27313753 0.1715451 0.14786801 -404.36549 0 633800 -404.36549 -404.36549 0.2699653 0.87592364 -0.68754682 0.62151908 -404.36549 0 633900 -404.36549 -404.36549 0.023173845 0.050021144 0.24386911 -0.22436872 -404.36549 0 634000 -404.36549 -404.36549 -0.0038423236 -0.0033887437 -0.0015630988 -0.0065751282 -404.36549 0 634052 -404.36549 -404.36549 -0.0043259299 -0.0087677791 0.00044925 -0.0046592606 -404.36549 0 Loop time of 16.6464 on 1 procs for 792 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.364591742 -404.365489269 -404.365489269 Force two-norm initial, final = 0.593097 1.33934e-05 Force max component initial, final = 0.486628 7.49513e-06 Final line search alpha, max atom move = 1 7.49513e-06 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.63 | 14.63 | 14.63 | 0.0 | 87.89 Neigh | 0.7444 | 0.7444 | 0.7444 | 0.0 | 4.47 Comm | 0.38815 | 0.38815 | 0.38815 | 0.0 | 2.33 Output | 0.00042009 | 0.00042009 | 0.00042009 | 0.0 | 0.00 Modify | 0.0017908 | 0.0017908 | 0.0017908 | 0.0 | 0.01 Other | | 0.8815 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 Neighbor list builds = 92 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 634052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634052 -404.32753 -404.32753 81.336151 -206.30869 78.024021 372.29313 -404.32753 0 634100 -404.32788 -404.32788 12.474494 -8.1349309 6.3473262 39.211087 -404.32788 0 634200 -404.3279 -404.3279 -1.2629266 0.18056663 3.1186465 -7.087993 -404.3279 0 634300 -404.32791 -404.32791 -1.35008 4.8536424 -5.1259041 -3.7779781 -404.32791 0 634400 -404.32791 -404.32791 -1.3850913 -1.9665959 -0.27957712 -1.909101 -404.32791 0 634500 -404.32791 -404.32791 0.31678967 0.087766987 -0.003072664 0.8656747 -404.32791 0 634600 -404.32791 -404.32791 0.076321136 0.011380999 -0.15055895 0.36814136 -404.32791 0 634700 -404.32791 -404.32791 0.033636857 0.053348474 0.0041549814 0.043407116 -404.32791 0 634800 -404.32791 -404.32791 2.8973511e-06 -6.3804731e-07 2.5320567e-06 6.798044e-06 -404.32791 0 634846 -404.32791 -404.32791 -1.1195081e-07 -4.4466237e-08 -1.8975239e-07 -1.0163382e-07 -404.32791 0 Loop time of 16.2997 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 = -404.327532136 -404.327906462 -404.327906462 Force two-norm initial, final = 0.382989 2.13974e-10 Force max component initial, final = 0.318211 1.62192e-10 Final line search alpha, max atom move = 1 1.62192e-10 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.517 | 14.517 | 14.517 | 0.0 | 89.06 Neigh | 0.3523 | 0.3523 | 0.3523 | 0.0 | 2.16 Comm | 0.36737 | 0.36737 | 0.36737 | 0.0 | 2.25 Output | 0.00036931 | 0.00036931 | 0.00036931 | 0.0 | 0.00 Modify | 0.022254 | 0.022254 | 0.022254 | 0.0 | 0.14 Other | | 1.04 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 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 : 634846 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 634846 -404.31321 -404.31321 45.217154 -60.400039 39.502254 156.54925 -404.31321 0 634900 -404.31327 -404.31327 15.600007 11.682105 26.97614 8.1417762 -404.31327 0 635000 -404.31328 -404.31328 4.7374814 3.7069304 1.0900411 9.4154726 -404.31328 0 635100 -404.31328 -404.31328 0.17122286 -0.36613686 1.6703638 -0.7905584 -404.31328 0 635200 -404.31328 -404.31328 0.20265303 0.27071774 -1.3916663 1.7289077 -404.31328 0 635300 -404.31328 -404.31328 -0.47192529 -0.66087736 -0.71986187 -0.035036635 -404.31328 0 635400 -404.31328 -404.31328 -0.20478486 0.15326783 0.16472367 -0.93234607 -404.31328 0 635500 -404.31328 -404.31328 0.029012857 0.028289445 0.029028524 0.029720601 -404.31328 0 635600 -404.31328 -404.31328 0.0016735566 -0.0017358309 -0.0010936499 0.0078501507 -404.31328 0 635700 -404.31328 -404.31328 0.0052219718 0.0022795804 0.0029391457 0.010447189 -404.31328 0 635800 -404.31328 -404.31328 0.00023430663 0.00031986438 5.4456864e-05 0.00032859864 -404.31328 0 635900 -404.31328 -404.31328 -3.0989209e-07 -4.1110401e-06 7.0787824e-06 -3.8974185e-06 -404.31328 0 636000 -404.31328 -404.31328 2.2417251e-08 3.8688647e-09 4.6350151e-08 1.7032739e-08 -404.31328 0 636100 -404.31328 -404.31328 -3.0076737e-09 1.0212427e-09 9.9435961e-09 -1.998786e-08 -404.31328 0 636118 -404.31328 -404.31328 -1.360089e-09 -6.9890531e-09 -8.9277901e-10 3.801565e-09 -404.31328 0 Loop time of 25.7577 on 1 procs for 1272 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.313208044 -404.31327727 -404.31327727 Force two-norm initial, final = 0.153275 7.17472e-12 Force max component initial, final = 0.133817 5.97458e-12 Final line search alpha, max atom move = 1 5.97458e-12 Iterations, force evaluations = 1272 2544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.044 | 23.044 | 23.044 | 0.0 | 89.47 Neigh | 0.31692 | 0.31692 | 0.31692 | 0.0 | 1.23 Comm | 0.73998 | 0.73998 | 0.73998 | 0.0 | 2.87 Output | 0.00064015 | 0.00064015 | 0.00064015 | 0.0 | 0.00 Modify | 0.0029373 | 0.0029373 | 0.0029373 | 0.0 | 0.01 Other | | 1.653 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 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 : 636118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 636118 -404.32184 -404.32184 -12.111299 51.661994 -14.657282 -73.338609 -404.32184 0 636200 -404.32187 -404.32187 1.0858855 -0.19401949 1.5678882 1.8837878 -404.32187 0 636300 -404.32187 -404.32187 -1.6130697 -3.0023192 -2.956881 1.1199913 -404.32187 0 636400 -404.32188 -404.32188 0.0050093265 1.0517625 1.0631182 -2.0998527 -404.32188 0 636500 -404.32188 -404.32188 -0.59677175 -0.85837895 -0.83581679 -0.096119497 -404.32188 0 636600 -404.32188 -404.32188 -0.049337381 0.044111742 -0.067210254 -0.12491363 -404.32188 0 636700 -404.32188 -404.32188 -0.020343688 0.067305052 -0.081045704 -0.047290412 -404.32188 0 636800 -404.32188 -404.32188 -0.037967229 0.023778095 -0.096263976 -0.041415805 -404.32188 0 636900 -404.32188 -404.32188 1.1750854e-06 4.8595587e-07 1.9903705e-06 1.0489298e-06 -404.32188 0 637000 -404.32188 -404.32188 4.5037032e-09 6.397181e-09 5.9711672e-09 1.1427615e-09 -404.32188 0 637054 -404.32188 -404.32188 9.0926701e-10 -4.7116384e-09 2.8179856e-09 4.6214539e-09 -404.32188 0 Loop time of 18.8916 on 1 procs for 936 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.321842005 -404.321875344 -404.321875344 Force two-norm initial, final = 0.0831439 6.76591e-12 Force max component initial, final = 0.0626918 4.02751e-12 Final line search alpha, max atom move = 1 4.02751e-12 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.754 | 16.754 | 16.754 | 0.0 | 88.69 Neigh | 0.23747 | 0.23747 | 0.23747 | 0.0 | 1.26 Comm | 0.60512 | 0.60512 | 0.60512 | 0.0 | 3.20 Output | 0.00041389 | 0.00041389 | 0.00041389 | 0.0 | 0.00 Modify | 0.0020943 | 0.0020943 | 0.0020943 | 0.0 | 0.01 Other | | 1.292 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43342 ave 43342 max 43342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43342 Ave neighs/atom = 373.638 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 : 637054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 637054 -404.35326 -404.35326 -59.781116 190.48462 -65.995863 -303.8321 -404.35326 0 637100 -404.35351 -404.35351 23.428819 2.502941 48.099545 19.683971 -404.35351 0 637200 -404.35353 -404.35353 1.8232183 3.912177 0.059132849 1.4983449 -404.35353 0 637300 -404.35353 -404.35353 1.7932657 1.7136824 2.8429027 0.82321189 -404.35353 0 637400 -404.35353 -404.35353 0.30662559 -0.40744064 0.59829278 0.72902463 -404.35353 0 637500 -404.35353 -404.35353 0.010111654 0.033926024 -0.017857209 0.014266147 -404.35353 0 637600 -404.35353 -404.35353 0.011361805 0.0079112474 -0.0023826268 0.028556796 -404.35353 0 637700 -404.35353 -404.35353 0.010357747 0.010225326 0.011178889 0.0096690253 -404.35353 0 637800 -404.35353 -404.35353 -0.00050939496 0.0015926772 0.0030547831 -0.0061756452 -404.35353 0 637900 -404.35353 -404.35353 -0.00064598056 -0.0017659409 0.00036410012 -0.00053610086 -404.35353 0 638000 -404.35353 -404.35353 0.00045135327 0.0005310381 -0.00075167815 0.0015746999 -404.35353 0 638100 -404.35353 -404.35353 1.2758564e-05 -3.9459308e-05 7.6947278e-05 7.877221e-07 -404.35353 0 638139 -404.35353 -404.35353 7.4534282e-06 1.9558867e-05 -4.2250041e-06 7.0264216e-06 -404.35353 0 Loop time of 22.0126 on 1 procs for 1085 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.353262011 -404.35353413 -404.35353413 Force two-norm initial, final = 0.323011 4.8838e-08 Force max component initial, final = 0.259721 1.6717e-08 Final line search alpha, max atom move = 1 1.6717e-08 Iterations, force evaluations = 1085 2170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.744 | 19.744 | 19.744 | 0.0 | 89.69 Neigh | 0.32839 | 0.32839 | 0.32839 | 0.0 | 1.49 Comm | 0.51275 | 0.51275 | 0.51275 | 0.0 | 2.33 Output | 0.00056076 | 0.00056076 | 0.00056076 | 0.0 | 0.00 Modify | 0.0025456 | 0.0025456 | 0.0025456 | 0.0 | 0.01 Other | | 1.425 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43360 ave 43360 max 43360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43360 Ave neighs/atom = 373.793 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 : 638139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 638139 -404.40616 -404.40616 -97.851838 301.93742 -99.910625 -495.5823 -404.40616 0 638200 -404.40686 -404.40686 -21.674264 -43.864953 0.87606156 -22.033901 -404.40686 0 638300 -404.4069 -404.4069 -6.6044892 -4.3964758 -11.986619 -3.4303724 -404.4069 0 638400 -404.4069 -404.4069 -1.2692093 -1.0668459 -0.70183367 -2.0389484 -404.4069 0 638500 -404.4069 -404.4069 -0.19765094 -0.15828666 -0.04613384 -0.38853232 -404.4069 0 638600 -404.4069 -404.4069 0.4027593 0.65358536 0.67229412 -0.11760157 -404.4069 0 638700 -404.4069 -404.4069 0.42902281 0.68087525 0.75581588 -0.14962271 -404.4069 0 638800 -404.4069 -404.4069 0.11237537 0.27405508 0.11891531 -0.055844275 -404.4069 0 638900 -404.4069 -404.4069 -0.0058845449 -0.010726946 -0.007542612 0.00061592369 -404.4069 0 639000 -404.4069 -404.4069 9.4519077e-05 0.00021597429 -0.0003788036 0.00044638654 -404.4069 0 639100 -404.4069 -404.4069 1.8054174e-07 1.2068351e-07 2.2928574e-07 1.9165596e-07 -404.4069 0 639117 -404.4069 -404.4069 -2.0693801e-08 -2.1713815e-08 -4.2607366e-09 -3.6106852e-08 -404.4069 0 Loop time of 20.7308 on 1 procs for 978 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 = -404.40615741 -404.406898248 -404.406898248 Force two-norm initial, final = 0.522223 1.52844e-10 Force max component initial, final = 0.423609 3.88727e-11 Final line search alpha, max atom move = 1 3.88727e-11 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.416 | 18.416 | 18.416 | 0.0 | 88.83 Neigh | 0.66087 | 0.66087 | 0.66087 | 0.0 | 3.19 Comm | 0.533 | 0.533 | 0.533 | 0.0 | 2.57 Output | 0.00048518 | 0.00048518 | 0.00048518 | 0.0 | 0.00 Modify | 0.002353 | 0.002353 | 0.002353 | 0.0 | 0.01 Other | | 1.118 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43356 ave 43356 max 43356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43356 Ave neighs/atom = 373.759 Neighbor list builds = 76 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 639117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 639117 -404.47837 -404.47837 -143.35858 395.61015 -135.84953 -689.83638 -404.47837 0 639200 -404.47971 -404.47971 -37.875492 -39.21225 -26.040996 -48.37323 -404.47971 0 639300 -404.47975 -404.47975 -5.2501142 -8.7933161 -0.44752856 -6.509498 -404.47975 0 639400 -404.47975 -404.47975 0.18363369 -1.179776 1.9256401 -0.19496308 -404.47975 0 639500 -404.47975 -404.47975 0.32434771 0.080296853 2.5308507 -1.6381044 -404.47975 0 639600 -404.47975 -404.47975 -0.12100225 -0.18355948 -0.11026519 -0.069182079 -404.47975 0 639700 -404.47975 -404.47975 -0.044129637 -0.057662024 -0.058195093 -0.016531794 -404.47975 0 639800 -404.47975 -404.47975 0.0096410112 -0.0025142608 0.02108224 0.010355054 -404.47975 0 639900 -404.47975 -404.47975 -1.5297703e-05 -8.5017485e-06 -1.2016954e-05 -2.5374407e-05 -404.47975 0 640000 -404.47975 -404.47975 5.3349311e-09 1.0036036e-08 2.8492211e-08 -2.2523454e-08 -404.47975 0 640052 -404.47975 -404.47975 3.0711363e-11 3.9605086e-09 3.68037e-09 -7.5487445e-09 -404.47975 0 Loop time of 20.844 on 1 procs for 935 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 = -404.478369571 -404.479748127 -404.479748127 Force two-norm initial, final = 0.714768 8.17216e-12 Force max component initial, final = 0.589595 6.45236e-12 Final line search alpha, max atom move = 1 6.45236e-12 Iterations, force evaluations = 935 1870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.96 | 17.96 | 17.96 | 0.0 | 86.16 Neigh | 0.95688 | 0.95688 | 0.95688 | 0.0 | 4.59 Comm | 0.58975 | 0.58975 | 0.58975 | 0.0 | 2.83 Output | 0.00043797 | 0.00043797 | 0.00043797 | 0.0 | 0.00 Modify | 0.0022702 | 0.0022702 | 0.0022702 | 0.0 | 0.01 Other | | 1.335 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43376 ave 43376 max 43376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43376 Ave neighs/atom = 373.931 Neighbor list builds = 104 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 640052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 640052 -404.56663 -404.56663 -154.2186 502.45102 -164.25153 -800.85529 -404.56663 0 640100 -404.5685 -404.5685 4.1678394 26.187121 -11.176993 -2.5066105 -404.5685 0 640200 -404.56861 -404.56861 5.4249679 -0.97365171 20.233475 -2.9849197 -404.56861 0 640300 -404.56861 -404.56861 -0.90388586 0.22908263 -1.2830703 -1.65767 -404.56861 0 640400 -404.56862 -404.56862 0.2426282 0.34705833 1.6671011 -1.2862749 -404.56862 0 640500 -404.56862 -404.56862 0.051598954 -0.27134044 -0.35822214 0.78435944 -404.56862 0 640600 -404.56862 -404.56862 -0.32813931 -0.40312626 -0.37758315 -0.20370851 -404.56862 0 640700 -404.56862 -404.56862 -0.29982643 -0.37924528 -0.35889386 -0.16134016 -404.56862 0 640800 -404.56862 -404.56862 0.0068383114 -0.0019783801 0.023973049 -0.0014797345 -404.56862 0 640900 -404.56862 -404.56862 0.0040055467 -0.017079611 -0.010712526 0.039808777 -404.56862 0 641000 -404.56862 -404.56862 -0.0011171596 -0.0017712011 -0.00041276029 -0.0011675175 -404.56862 0 641100 -404.56862 -404.56862 5.5471058e-07 1.077091e-06 -7.2823654e-07 1.3152773e-06 -404.56862 0 641200 -404.56862 -404.56862 -5.0536063e-09 -1.420906e-09 -7.5911003e-09 -6.1488125e-09 -404.56862 0 641246 -404.56862 -404.56862 -1.8839494e-08 -7.7724923e-09 -5.9687895e-09 -4.2777199e-08 -404.56862 0 Loop time of 26.1322 on 1 procs for 1194 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 = -404.566626461 -404.568615311 -404.568615311 Force two-norm initial, final = 0.850779 4.02287e-11 Force max component initial, final = 0.684391 3.65605e-11 Final line search alpha, max atom move = 1 3.65605e-11 Iterations, force evaluations = 1194 2391 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.004 | 23.004 | 23.004 | 0.0 | 88.03 Neigh | 0.89784 | 0.89784 | 0.89784 | 0.0 | 3.44 Comm | 0.61373 | 0.61373 | 0.61373 | 0.0 | 2.35 Output | 0.00058293 | 0.00058293 | 0.00058293 | 0.0 | 0.00 Modify | 0.0028272 | 0.0028272 | 0.0028272 | 0.0 | 0.01 Other | | 1.613 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43400 ave 43400 max 43400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43400 Ave neighs/atom = 374.138 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 : 641246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641246 -404.66612 -404.66612 -201.64327 545.91627 -207.68383 -943.16224 -404.66612 0 641300 -404.66869 -404.66869 21.058251 31.926134 2.5197832 28.728836 -404.66869 0 641400 -404.66876 -404.66876 -0.65753834 5.421913 -8.5569926 1.1624646 -404.66876 0 641500 -404.66876 -404.66876 1.1764392 2.3473372 1.3320244 -0.15004405 -404.66876 0 641600 -404.66876 -404.66876 -0.17312222 0.25185821 -1.2732655 0.50204061 -404.66876 0 641700 -404.66876 -404.66876 0.16496266 0.2215512 -0.18768805 0.46102483 -404.66876 0 641800 -404.66876 -404.66876 -0.0037599332 -0.0036449707 -0.0036049698 -0.0040298591 -404.66876 0 641900 -404.66876 -404.66876 6.9561445e-08 2.0082179e-07 -1.8943165e-06 1.9021791e-06 -404.66876 0 641982 -404.66876 -404.66876 1.4958783e-08 2.2485317e-08 1.4434944e-08 7.9560891e-09 -404.66876 0 Loop time of 16.4791 on 1 procs for 736 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 = -404.666124587 -404.6687642 -404.6687642 Force two-norm initial, final = 0.981566 9.20376e-11 Force max component initial, final = 0.805886 1.92016e-11 Final line search alpha, max atom move = 1 1.92016e-11 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.187 | 14.187 | 14.187 | 0.0 | 86.09 Neigh | 0.57886 | 0.57886 | 0.57886 | 0.0 | 3.51 Comm | 0.46773 | 0.46773 | 0.46773 | 0.0 | 2.84 Output | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.00 Modify | 0.0016975 | 0.0016975 | 0.0016975 | 0.0 | 0.01 Other | | 1.243 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43428 ave 43428 max 43428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43428 Ave neighs/atom = 374.379 Neighbor list builds = 86 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 641982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 641982 -404.77092 -404.77092 -209.73191 590.10835 -240.18721 -979.11687 -404.77092 0 642000 -404.77333 -404.77333 -10.280136 34.835876 -8.5502134 -57.126071 -404.77333 0 642100 -404.77378 -404.77378 0.18669064 -3.998012 -2.9534303 7.5115142 -404.77378 0 642200 -404.7738 -404.7738 -1.5081499 4.7900247 -3.3783945 -5.9360799 -404.7738 0 642300 -404.7738 -404.7738 -2.6524689 -2.9912881 -0.68327485 -4.2828438 -404.7738 0 642400 -404.7738 -404.7738 -0.42043218 -0.56014564 -0.4500069 -0.25114399 -404.7738 0 642500 -404.7738 -404.7738 -0.24416377 0.071624833 -0.55038597 -0.25373017 -404.7738 0 642600 -404.7738 -404.7738 0.066044034 -0.010565948 -0.22123124 0.42992929 -404.7738 0 642700 -404.7738 -404.7738 0.0047219323 0.039200387 -0.018857567 -0.0061770222 -404.7738 0 642800 -404.7738 -404.7738 0.017346571 -0.0065883232 0.03662432 0.022003718 -404.7738 0 642900 -404.7738 -404.7738 1.9008841e-05 2.2625434e-05 2.8216273e-05 6.1848161e-06 -404.7738 0 643000 -404.7738 -404.7738 1.9132799e-08 -1.4208882e-07 1.6709946e-07 3.2387752e-08 -404.7738 0 643030 -404.7738 -404.7738 -2.8520439e-07 -2.7034632e-07 -2.2594922e-07 -3.5931764e-07 -404.7738 0 Loop time of 23.3365 on 1 procs for 1048 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 = -404.770920338 -404.773798293 -404.773798293 Force two-norm initial, final = 1.03265 4.34886e-10 Force max component initial, final = 0.83637 3.06973e-10 Final line search alpha, max atom move = 1 3.06973e-10 Iterations, force evaluations = 1048 2096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.301 | 20.301 | 20.301 | 0.0 | 86.99 Neigh | 0.9405 | 0.9405 | 0.9405 | 0.0 | 4.03 Comm | 0.59802 | 0.59802 | 0.59802 | 0.0 | 2.56 Output | 0.00055885 | 0.00055885 | 0.00055885 | 0.0 | 0.00 Modify | 0.063633 | 0.063633 | 0.063633 | 0.0 | 0.27 Other | | 1.433 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7236 ave 7236 max 7236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43464 ave 43464 max 43464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43464 Ave neighs/atom = 374.69 Neighbor list builds = 114 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 643030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643030 -404.87294 -404.87294 -202.9748 577.435 -247.30379 -939.05562 -404.87294 0 643100 -404.8756 -404.8756 10.102395 -4.0882092 61.239838 -26.844443 -404.8756 0 643200 -404.87566 -404.87566 3.3615412 2.7181641 7.3947792 -0.028319531 -404.87566 0 643300 -404.87566 -404.87566 -1.7943587 -1.2328793 -2.9130762 -1.2371207 -404.87566 0 643400 -404.87566 -404.87566 0.53253668 0.80254267 -0.72486033 1.5199277 -404.87566 0 643500 -404.87566 -404.87566 0.2129537 0.31126935 0.34797217 -0.020380429 -404.87566 0 643600 -404.87566 -404.87566 -0.041088553 -0.11812891 -0.072501079 0.067364327 -404.87566 0 643700 -404.87566 -404.87566 0.026139799 0.0079037689 0.043910167 0.026605461 -404.87566 0 643800 -404.87566 -404.87566 2.5394074e-05 2.6075479e-05 2.4236251e-05 2.5870492e-05 -404.87566 0 643900 -404.87566 -404.87566 -4.1922722e-09 -1.2503832e-08 -7.1080211e-09 7.0350362e-09 -404.87566 0 643977 -404.87566 -404.87566 -5.371898e-09 -6.1943456e-09 -3.360383e-09 -6.5609652e-09 -404.87566 0 Loop time of 21.2418 on 1 procs for 947 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 = -404.872940676 -404.875659156 -404.875659156 Force two-norm initial, final = 0.998586 1.07096e-11 Force max component initial, final = 0.801998 5.60419e-12 Final line search alpha, max atom move = 1 5.60419e-12 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.574 | 18.574 | 18.574 | 0.0 | 87.44 Neigh | 0.81477 | 0.81477 | 0.81477 | 0.0 | 3.84 Comm | 0.71995 | 0.71995 | 0.71995 | 0.0 | 3.39 Output | 0.00043035 | 0.00043035 | 0.00043035 | 0.0 | 0.00 Modify | 0.0022278 | 0.0022278 | 0.0022278 | 0.0 | 0.01 Other | | 1.13 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7236 ave 7236 max 7236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43456 ave 43456 max 43456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43456 Ave neighs/atom = 374.621 Neighbor list builds = 105 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 643977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 643977 -404.9631 -404.9631 -177.0859 519.23118 -238.85628 -811.63262 -404.9631 0 644000 -404.96493 -404.96493 -37.960272 -75.954273 -9.3300143 -28.596529 -404.96493 0 644100 -404.96519 -404.96519 5.9616136 15.248295 -1.6897707 4.3263165 -404.96519 0 644200 -404.9652 -404.9652 -0.17228717 -1.4328107 1.2332787 -0.3173295 -404.9652 0 644300 -404.96521 -404.96521 0.25898742 -0.7298917 1.8255975 -0.31874351 -404.96521 0 644400 -404.96521 -404.96521 0.22186533 -0.37623752 0.59758787 0.44424566 -404.96521 0 644500 -404.96521 -404.96521 -0.059974129 -0.12032521 -0.10382636 0.04422918 -404.96521 0 644600 -404.96521 -404.96521 -0.028421924 0.0080669392 0.011618442 -0.10495115 -404.96521 0 644700 -404.96521 -404.96521 -0.01411585 -0.010711394 -0.017756263 -0.013879894 -404.96521 0 644800 -404.96521 -404.96521 -0.0064360136 -0.0056645599 -0.0032176081 -0.010425873 -404.96521 0 644808 -404.96521 -404.96521 -0.0015738879 0.0055803867 0.0043726874 -0.014674738 -404.96521 0 Loop time of 18.4339 on 1 procs for 831 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 = -404.96309506 -404.965205474 -404.965205474 Force two-norm initial, final = 0.877292 1.51323e-05 Force max component initial, final = 0.693055 1.25325e-05 Final line search alpha, max atom move = 1 1.25325e-05 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.434 | 16.434 | 16.434 | 0.0 | 89.15 Neigh | 0.58153 | 0.58153 | 0.58153 | 0.0 | 3.15 Comm | 0.36891 | 0.36891 | 0.36891 | 0.0 | 2.00 Output | 0.00046992 | 0.00046992 | 0.00046992 | 0.0 | 0.00 Modify | 0.018392 | 0.018392 | 0.018392 | 0.0 | 0.10 Other | | 1.03 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43436 ave 43436 max 43436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43436 Ave neighs/atom = 374.448 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 : 644808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 644808 -405.03138 -405.03138 -127.0567 434.0547 -208.48789 -606.73692 -405.03138 0 644900 -405.0326 -405.0326 -6.0886939 -7.0205388 -12.623186 1.3776429 -405.0326 0 645000 -405.03261 -405.03261 -0.91035534 -0.35531342 -2.9206262 0.54487356 -405.03261 0 645100 -405.03261 -405.03261 -2.4730429 2.4153975 -6.4337829 -3.4007433 -405.03261 0 645200 -405.03261 -405.03261 -0.12047871 -0.23014734 -0.10144721 -0.029841584 -405.03261 0 645300 -405.03261 -405.03261 0.018445247 -0.16635137 0.19671291 0.024974201 -405.03261 0 645400 -405.03261 -405.03261 -0.025163936 0.0051312871 -0.056912656 -0.023710441 -405.03261 0 645500 -405.03261 -405.03261 0.04891914 0.076797955 0.077796465 -0.0078369987 -405.03261 0 645600 -405.03261 -405.03261 -0.00010065796 -0.00010451087 -0.00010165093 -9.5812074e-05 -405.03261 0 645700 -405.03261 -405.03261 -1.9529753e-07 -1.9457307e-06 1.1411823e-07 1.2457199e-06 -405.03261 0 645718 -405.03261 -405.03261 -4.5854966e-07 -4.5863089e-07 -3.5233771e-07 -5.6468036e-07 -405.03261 0 Loop time of 20.1195 on 1 procs for 910 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 = -405.031383547 -405.032611104 -405.032611104 Force two-norm initial, final = 0.683196 7.51248e-10 Force max component initial, final = 0.518019 4.82166e-10 Final line search alpha, max atom move = 1 4.82166e-10 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.769 | 17.769 | 17.769 | 0.0 | 88.32 Neigh | 0.71188 | 0.71188 | 0.71188 | 0.0 | 3.54 Comm | 0.41566 | 0.41566 | 0.41566 | 0.0 | 2.07 Output | 0.00045919 | 0.00045919 | 0.00045919 | 0.0 | 0.00 Modify | 0.0021906 | 0.0021906 | 0.0021906 | 0.0 | 0.01 Other | | 1.221 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43420 ave 43420 max 43420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43420 Ave neighs/atom = 374.31 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 : 645718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 645718 -405.06913 -405.06913 -53.211301 331.13113 -167.95763 -322.8074 -405.06913 0 645800 -405.06952 -405.06952 -14.194873 -10.901156 -7.1405478 -24.542913 -405.06952 0 645900 -405.06952 -405.06952 -0.38249152 -2.5340714 1.8576425 -0.47104568 -405.06952 0 646000 -405.06953 -405.06953 0.33600732 -0.069753405 0.1007494 0.97702596 -405.06953 0 646100 -405.06953 -405.06953 -0.055553888 0.32401196 -0.077112379 -0.41356124 -405.06953 0 646200 -405.06953 -405.06953 0.0072353606 -0.030950324 -0.0025489341 0.05520534 -405.06953 0 646300 -405.06953 -405.06953 0.031386069 0.028107653 0.036653292 0.029397263 -405.06953 0 646400 -405.06953 -405.06953 -0.0010574596 0.0010509377 -0.0010939629 -0.0031293535 -405.06953 0 646500 -405.06953 -405.06953 6.6620882e-08 -3.1065266e-07 -2.5308371e-07 7.6359902e-07 -405.06953 0 646596 -405.06953 -405.06953 -1.3566626e-08 -2.4334579e-08 -5.6161654e-09 -1.0749132e-08 -405.06953 0 Loop time of 19.0178 on 1 procs for 878 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 = -405.069126868 -405.069525609 -405.069525609 Force two-norm initial, final = 0.430811 2.90455e-11 Force max component initial, final = 0.282682 2.07692e-11 Final line search alpha, max atom move = 1 2.07692e-11 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.831 | 16.831 | 16.831 | 0.0 | 88.50 Neigh | 0.33559 | 0.33559 | 0.33559 | 0.0 | 1.76 Comm | 0.40942 | 0.40942 | 0.40942 | 0.0 | 2.15 Output | 0.00039959 | 0.00039959 | 0.00039959 | 0.0 | 0.00 Modify | 0.042922 | 0.042922 | 0.042922 | 0.0 | 0.23 Other | | 1.399 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 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 : 646596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 646596 -405.0699 -405.0699 10.964427 159.90077 -131.30421 4.2967209 -405.0699 0 646600 -405.06992 -405.06992 11.247498 21.495555 1.8967879 10.350152 -405.06992 0 646700 -405.06993 -405.06993 -1.7201376 -0.58588459 -3.9804271 -0.59410106 -405.06993 0 646800 -405.06993 -405.06993 -0.034761909 -0.43153948 0.50382823 -0.17657447 -405.06993 0 646900 -405.06993 -405.06993 0.02197051 0.13572842 -0.20775402 0.13793712 -405.06993 0 647000 -405.06993 -405.06993 0.0077492073 0.05542779 -0.036727402 0.0045472337 -405.06993 0 647049 -405.06993 -405.06993 -0.082686422 -0.11286064 0.077603694 -0.21280232 -405.06993 0 Loop time of 9.1087 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 = -405.069896586 -405.069933452 -405.069933452 Force two-norm initial, final = 0.178725 0.000221162 Force max component initial, final = 0.136499 0.00018166 Final line search alpha, max atom move = 1 0.00018166 Iterations, force evaluations = 453 906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2609 | 8.2609 | 8.2609 | 0.0 | 90.69 Neigh | 0.04922 | 0.04922 | 0.04922 | 0.0 | 0.54 Comm | 0.27372 | 0.27372 | 0.27372 | 0.0 | 3.01 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.00 Modify | 0.0010555 | 0.0010555 | 0.0010555 | 0.0 | 0.01 Other | | 0.5235 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43382 ave 43382 max 43382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43382 Ave neighs/atom = 373.983 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 : 647049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647049 -405.0316 -405.0316 76.735966 -14.647922 -104.18949 349.04531 -405.0316 0 647100 -405.03198 -405.03198 -9.6222279 -16.036799 12.231157 -25.061041 -405.03198 0 647200 -405.032 -405.032 -1.2230512 -2.622439 1.1056518 -2.1523663 -405.032 0 647300 -405.032 -405.032 -0.11665432 1.4529955 -1.6440519 -0.15890661 -405.032 0 647400 -405.032 -405.032 -0.050363345 -0.39133296 0.15571027 0.084532658 -405.032 0 647500 -405.032 -405.032 0.055480772 -0.0048950757 0.075492931 0.09584446 -405.032 0 647600 -405.032 -405.032 -0.0024185939 0.0077099432 -0.013002551 -0.0019631737 -405.032 0 647700 -405.032 -405.032 -0.0022896377 -0.034101194 -0.0018322862 0.029064567 -405.032 0 647800 -405.032 -405.032 5.3970081e-05 0.00059191663 0.00071600606 -0.0011460124 -405.032 0 647900 -405.032 -405.032 -4.9582703e-08 -2.126325e-08 -5.4952733e-08 -7.2532125e-08 -405.032 0 647943 -405.032 -405.032 -2.9002013e-09 1.5480006e-09 -1.5492758e-08 5.2441536e-09 -405.032 0 Loop time of 18.4447 on 1 procs for 894 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.031595291 -405.032001415 -405.032001415 Force two-norm initial, final = 0.327701 1.4499e-11 Force max component initial, final = 0.297964 1.32267e-11 Final line search alpha, max atom move = 1 1.32267e-11 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.516 | 16.516 | 16.516 | 0.0 | 89.55 Neigh | 0.4385 | 0.4385 | 0.4385 | 0.0 | 2.38 Comm | 0.41279 | 0.41279 | 0.41279 | 0.0 | 2.24 Output | 0.00044465 | 0.00044465 | 0.00044465 | 0.0 | 0.00 Modify | 0.018431 | 0.018431 | 0.018431 | 0.0 | 0.10 Other | | 1.058 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43406 ave 43406 max 43406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43406 Ave neighs/atom = 374.19 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 647943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 647943 -404.95717 -404.95717 129.49539 -200.27328 -59.586657 648.34612 -404.95717 0 648000 -404.95855 -404.95855 45.017584 34.078147 62.188995 38.785611 -404.95855 0 648100 -404.95858 -404.95858 -22.868727 -5.7983584 -32.727478 -30.080344 -404.95858 0 648200 -404.95859 -404.95859 -0.82360335 1.4907976 -3.2113129 -0.75029477 -404.95859 0 648300 -404.95859 -404.95859 -0.19297471 -0.79657593 -0.66396939 0.88162119 -404.95859 0 648400 -404.95859 -404.95859 -0.20528146 0.52035442 -0.0012953186 -1.1349035 -404.95859 0 648500 -404.95859 -404.95859 -0.012056311 -0.019543815 -0.020545499 0.0039203804 -404.95859 0 648600 -404.95859 -404.95859 -0.0067884139 0.01149393 0.002664387 -0.034523558 -404.95859 0 648669 -404.95859 -404.95859 0.016971531 0.01524985 -0.0092585808 0.044923325 -404.95859 0 Loop time of 15.4126 on 1 procs for 726 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.957167087 -404.958586783 -404.958586783 Force two-norm initial, final = 0.612671 4.58547e-05 Force max component initial, final = 0.553496 3.83467e-05 Final line search alpha, max atom move = 1 3.83467e-05 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.19 | 13.19 | 13.19 | 0.0 | 85.58 Neigh | 0.80827 | 0.80827 | 0.80827 | 0.0 | 5.24 Comm | 0.51758 | 0.51758 | 0.51758 | 0.0 | 3.36 Output | 0.00035214 | 0.00035214 | 0.00035214 | 0.0 | 0.00 Modify | 0.001673 | 0.001673 | 0.001673 | 0.0 | 0.01 Other | | 0.8951 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43406 ave 43406 max 43406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43406 Ave neighs/atom = 374.19 Neighbor list builds = 100 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 648669 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 648669 -404.85388 -404.85388 200.78134 -338.28994 -7.2435753 947.87752 -404.85388 0 648700 -404.85645 -404.85645 -13.045424 72.680686 88.770989 -200.58795 -404.85645 0 648800 -404.85661 -404.85661 0.91208146 -3.9392713 1.1250579 5.5504578 -404.85661 0 648900 -404.85662 -404.85662 0.66733233 1.5958623 -2.206752 2.6128867 -404.85662 0 649000 -404.85662 -404.85662 0.34908327 2.6440449 0.75808099 -2.3548761 -404.85662 0 649100 -404.85662 -404.85662 -0.1717739 -0.73034509 -1.7922619 2.0072853 -404.85662 0 649200 -404.85662 -404.85662 -0.038875262 -0.028224613 -0.075248064 -0.013153109 -404.85662 0 649300 -404.85662 -404.85662 0.0061263955 0.0044258644 -0.010401144 0.024354466 -404.85662 0 649400 -404.85662 -404.85662 -0.01342519 -0.016494576 -0.018577671 -0.0052033224 -404.85662 0 649500 -404.85662 -404.85662 -0.017537288 -0.021120151 -0.014196897 -0.017294815 -404.85662 0 649600 -404.85662 -404.85662 -0.0050323316 -0.002864878 -0.0067833116 -0.0054488054 -404.85662 0 649700 -404.85662 -404.85662 -0.00092633182 0.00014674715 -9.5803329e-05 -0.0028299393 -404.85662 0 649800 -404.85662 -404.85662 9.2338325e-08 1.2496645e-06 1.6501196e-06 -2.6227691e-06 -404.85662 0 649900 -404.85662 -404.85662 5.1917031e-08 3.8306437e-08 6.7833999e-08 4.9610657e-08 -404.85662 0 650000 -404.85662 -404.85662 -1.3675147e-09 -8.716008e-09 4.172915e-10 4.1961723e-09 -404.85662 0 650069 -404.85662 -404.85662 3.423814e-09 6.2828963e-10 2.942526e-09 6.7006265e-09 -404.85662 0 Loop time of 28.6572 on 1 procs for 1400 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.853879722 -404.856616063 -404.856616063 Force two-norm initial, final = 0.901102 7.53978e-12 Force max component initial, final = 0.809298 5.72011e-12 Final line search alpha, max atom move = 1 5.72011e-12 Iterations, force evaluations = 1400 2800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.707 | 25.707 | 25.707 | 0.0 | 89.71 Neigh | 0.54313 | 0.54313 | 0.54313 | 0.0 | 1.90 Comm | 0.67922 | 0.67922 | 0.67922 | 0.0 | 2.37 Output | 0.00069427 | 0.00069427 | 0.00069427 | 0.0 | 0.00 Modify | 0.0032616 | 0.0032616 | 0.0032616 | 0.0 | 0.01 Other | | 1.724 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43403 ave 43403 max 43403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43403 Ave neighs/atom = 374.164 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 : 650069 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650069 -404.73114 -404.73114 228.23884 -483.13852 19.328364 1148.5267 -404.73114 0 650100 -404.73464 -404.73464 36.220405 73.389132 -57.796764 93.068848 -404.73464 0 650200 -404.73505 -404.73505 -30.894013 -11.838185 -54.015843 -26.82801 -404.73505 0 650300 -404.73506 -404.73506 0.80335097 -0.17906059 5.285277 -2.6961635 -404.73506 0 650400 -404.73506 -404.73506 0.1816177 -1.9966001 -1.5199942 4.0614474 -404.73506 0 650500 -404.73506 -404.73506 0.40638627 0.29655968 0.83918796 0.083411159 -404.73506 0 650600 -404.73506 -404.73506 0.055472291 -0.12281498 -0.007348703 0.29658055 -404.73506 0 650700 -404.73506 -404.73506 0.097320383 0.14851075 0.18639022 -0.042939829 -404.73506 0 650800 -404.73506 -404.73506 0.0015130554 0.00069861684 0.0023799941 0.0014605554 -404.73506 0 650816 -404.73506 -404.73506 0.00056074952 0.00059318034 0.00052794891 0.00056111931 -404.73506 0 Loop time of 15.5993 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 = -404.731144885 -404.735062235 -404.735062235 Force two-norm initial, final = 1.11272 1.46012e-06 Force max component initial, final = 0.980772 5.0677e-07 Final line search alpha, max atom move = 1 5.0677e-07 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.6 | 13.6 | 13.6 | 0.0 | 87.18 Neigh | 0.58566 | 0.58566 | 0.58566 | 0.0 | 3.75 Comm | 0.36145 | 0.36145 | 0.36145 | 0.0 | 2.32 Output | 0.00038528 | 0.00038528 | 0.00038528 | 0.0 | 0.00 Modify | 0.001755 | 0.001755 | 0.001755 | 0.0 | 0.01 Other | | 1.05 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43400 ave 43400 max 43400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43400 Ave neighs/atom = 374.138 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 : 650816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 650816 -404.59902 -404.59902 252.6814 -556.87963 46.119612 1268.8042 -404.59902 0 650900 -404.60357 -404.60357 4.0748153 5.3553268 4.1272407 2.7418784 -404.60357 0 651000 -404.60359 -404.60359 -0.366784 -2.4758976 3.7788608 -2.4033153 -404.60359 0 651100 -404.60359 -404.60359 -0.72373895 -3.3674131 -4.6469304 5.8431266 -404.60359 0 651200 -404.60359 -404.60359 0.1441336 0.44784156 0.97846217 -0.99390293 -404.60359 0 651300 -404.60359 -404.60359 -0.080964494 -0.4931223 -0.24357344 0.49380226 -404.60359 0 651400 -404.60359 -404.60359 -0.14030421 -0.14895073 -0.15265573 -0.11930617 -404.60359 0 651500 -404.60359 -404.60359 0.38091743 0.33934901 0.56707212 0.23633117 -404.60359 0 651600 -404.60359 -404.60359 0.051669818 0.067721784 0.052494449 0.034793221 -404.60359 0 651611 -404.60359 -404.60359 -0.045657578 -0.051608897 -0.033488788 -0.051875049 -404.60359 0 Loop time of 16.6085 on 1 procs for 795 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.599018703 -404.603594492 -404.603594492 Force two-norm initial, final = 1.23599 7.05147e-05 Force max component initial, final = 1.08369 4.42985e-05 Final line search alpha, max atom move = 1 4.42985e-05 Iterations, force evaluations = 795 1590 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.565 | 14.565 | 14.565 | 0.0 | 87.70 Neigh | 0.63347 | 0.63347 | 0.63347 | 0.0 | 3.81 Comm | 0.39084 | 0.39084 | 0.39084 | 0.0 | 2.35 Output | 0.00038385 | 0.00038385 | 0.00038385 | 0.0 | 0.00 Modify | 0.0018461 | 0.0018461 | 0.0018461 | 0.0 | 0.01 Other | | 1.017 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43382 ave 43382 max 43382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43382 Ave neighs/atom = 373.983 Neighbor list builds = 80 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 651611 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 651611 -404.5391 -404.5391 124.19808 -8.3269654 -225.84876 606.76995 -404.5391 0 651700 -404.54012 -404.54012 -6.7872083 -10.580171 7.6861169 -17.46757 -404.54012 0 651800 -404.54013 -404.54013 2.0196104 1.8209603 2.1365936 2.1012774 -404.54013 0 651900 -404.54014 -404.54014 2.6829598 -0.1020963 0.57003045 7.5809452 -404.54014 0 652000 -404.54014 -404.54014 0.19265885 -0.44527041 0.66042863 0.36281831 -404.54014 0 652100 -404.54014 -404.54014 0.012552285 -0.098864906 -0.03545495 0.17197671 -404.54014 0 652124 -404.54014 -404.54014 -0.0044800371 0.031324625 0.037352746 -0.082117482 -404.54014 0 Loop time of 10.5662 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 = -404.539100227 -404.540136181 -404.540136181 Force two-norm initial, final = 0.577786 8.29438e-05 Force max component initial, final = 0.518354 7.01462e-05 Final line search alpha, max atom move = 1 7.01462e-05 Iterations, force evaluations = 513 1026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3166 | 9.3166 | 9.3166 | 0.0 | 88.17 Neigh | 0.34324 | 0.34324 | 0.34324 | 0.0 | 3.25 Comm | 0.30997 | 0.30997 | 0.30997 | 0.0 | 2.93 Output | 0.00024176 | 0.00024176 | 0.00024176 | 0.0 | 0.00 Modify | 0.0011754 | 0.0011754 | 0.0011754 | 0.0 | 0.01 Other | | 0.5949 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 652124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 652124 -404.39584 -404.39584 271.22934 -576.24017 19.218103 1370.7101 -404.39584 0 652200 -404.40089 -404.40089 -33.108148 -38.672502 -4.0729884 -56.578953 -404.40089 0 652300 -404.40096 -404.40096 -0.59618332 1.7385955 -0.11133967 -3.4158058 -404.40096 0 652400 -404.40096 -404.40096 -6.399785 -6.4432422 -5.55806 -7.1980526 -404.40096 0 652500 -404.40096 -404.40096 0.065398957 1.8869987 -1.6821771 -0.0086247508 -404.40096 0 652600 -404.40096 -404.40096 0.56514479 0.35798068 1.9854581 -0.64800443 -404.40096 0 652700 -404.40096 -404.40096 0.037426331 -0.2129796 0.62145802 -0.29619943 -404.40096 0 652800 -404.40096 -404.40096 -0.035358815 -0.69546741 0.077170876 0.51222009 -404.40096 0 652900 -404.40096 -404.40096 -0.50211334 -0.010867341 -0.19831774 -1.2971549 -404.40096 0 653000 -404.40096 -404.40096 0.56521725 0.83635112 0.60161809 0.25768253 -404.40096 0 653100 -404.40096 -404.40096 0.030249888 -0.019157886 -0.002763706 0.11267126 -404.40096 0 653200 -404.40096 -404.40096 0.0066097311 0.0046521196 0.0069306339 0.0082464397 -404.40096 0 653300 -404.40096 -404.40096 -3.9942247e-05 0.0044336596 0.0027014286 -0.0072549149 -404.40096 0 653400 -404.40096 -404.40096 -0.0020465927 -0.0073309347 -7.0701837e-05 0.0012618585 -404.40096 0 653500 -404.40096 -404.40096 0.0054637856 0.0057269982 0.0049999882 0.0056643705 -404.40096 0 653600 -404.40096 -404.40096 1.0325298e-06 9.453208e-07 9.4042132e-07 1.2118472e-06 -404.40096 0 653690 -404.40096 -404.40096 -1.3343542e-07 -3.5761693e-08 -1.3062491e-07 -2.3391965e-07 -404.40096 0 Loop time of 32.1367 on 1 procs for 1566 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.395839975 -404.400960786 -404.400960786 Force two-norm initial, final = 1.32559 2.33513e-10 Force max component initial, final = 1.17111 1.99821e-10 Final line search alpha, max atom move = 1 1.99821e-10 Iterations, force evaluations = 1566 3132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.801 | 28.801 | 28.801 | 0.0 | 89.62 Neigh | 0.60788 | 0.60788 | 0.60788 | 0.0 | 1.89 Comm | 0.68467 | 0.68467 | 0.68467 | 0.0 | 2.13 Output | 0.00071168 | 0.00071168 | 0.00071168 | 0.0 | 0.00 Modify | 0.0035882 | 0.0035882 | 0.0035882 | 0.0 | 0.01 Other | | 2.039 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43330 ave 43330 max 43330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43330 Ave neighs/atom = 373.534 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 : 653690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 653690 -404.26563 -404.26563 262.75549 -560.23606 42.601866 1305.9007 -404.26563 0 653700 -404.26925 -404.26925 -56.279208 -35.181749 -160.7545 27.098623 -404.26925 0 653800 -404.27015 -404.27015 -16.800646 -6.6638142 -25.071188 -18.666937 -404.27015 0 653900 -404.27016 -404.27016 1.2912818 4.8592483 0.2409756 -1.2263785 -404.27016 0 654000 -404.27016 -404.27016 -0.14518519 0.038866384 0.2896355 -0.76405744 -404.27016 0 654100 -404.27016 -404.27016 0.31885924 0.76925494 -0.12985955 0.31718232 -404.27016 0 654200 -404.27016 -404.27016 0.078457411 -0.25237768 0.16846824 0.31928167 -404.27016 0 654284 -404.27016 -404.27016 0.039935722 0.0047269028 0.0020882158 0.11299205 -404.27016 0 Loop time of 12.5958 on 1 procs for 594 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.26562812 -404.27016214 -404.27016214 Force two-norm initial, final = 1.2661 9.84592e-05 Force max component initial, final = 1.11601 9.65465e-05 Final line search alpha, max atom move = 1 9.65465e-05 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.855 | 10.855 | 10.855 | 0.0 | 86.18 Neigh | 0.67289 | 0.67289 | 0.67289 | 0.0 | 5.34 Comm | 0.32945 | 0.32945 | 0.32945 | 0.0 | 2.62 Output | 0.00029373 | 0.00029373 | 0.00029373 | 0.0 | 0.00 Modify | 0.021769 | 0.021769 | 0.021769 | 0.0 | 0.17 Other | | 0.7159 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 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 : 654284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 654284 -404.14984 -404.14984 236.19132 -512.43315 46.781506 1174.2256 -404.14984 0 654300 -404.15299 -404.15299 -75.73016 -84.885467 -51.246852 -91.05816 -404.15299 0 654400 -404.15342 -404.15342 16.386096 37.679569 -0.14257897 11.621297 -404.15342 0 654500 -404.15344 -404.15344 1.4979691 3.5336966 1.8176186 -0.85740796 -404.15344 0 654600 -404.15344 -404.15344 2.4764756 1.1771016 2.395966 3.8563591 -404.15344 0 654700 -404.15344 -404.15344 0.072304909 -2.5064371 2.0978692 0.62548262 -404.15344 0 654800 -404.15344 -404.15344 0.27141617 0.16463247 -0.67789842 1.3275145 -404.15344 0 654900 -404.15344 -404.15344 0.26146043 -0.12411086 0.056477432 0.85201471 -404.15344 0 655000 -404.15344 -404.15344 -0.8572132 0.57164462 0.36706691 -3.5103511 -404.15344 0 655100 -404.15344 -404.15344 0.062955814 0.75802321 -0.50076771 -0.06838805 -404.15344 0 655200 -404.15344 -404.15344 0.063041662 0.45889291 -0.22595392 -0.043814006 -404.15344 0 655300 -404.15344 -404.15344 0.017278501 0.045819763 0.043998622 -0.037982883 -404.15344 0 655400 -404.15344 -404.15344 0.0086094277 0.2169806 0.24430666 -0.43545898 -404.15344 0 655470 -404.15344 -404.15344 0.00049220429 -0.0038047512 0.00068489386 0.0045964702 -404.15344 0 Loop time of 24.6012 on 1 procs for 1186 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -404.149840266 -404.153443446 -404.153443446 Force two-norm initial, final = 1.14104 1.17331e-05 Force max component initial, final = 1.00373 3.92859e-06 Final line search alpha, max atom move = 0.5 1.96429e-06 Iterations, force evaluations = 1186 2372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.446 | 21.446 | 21.446 | 0.0 | 87.17 Neigh | 0.79182 | 0.79182 | 0.79182 | 0.0 | 3.22 Comm | 0.74638 | 0.74638 | 0.74638 | 0.0 | 3.03 Output | 0.0006156 | 0.0006156 | 0.0006156 | 0.0 | 0.00 Modify | 0.023142 | 0.023142 | 0.023142 | 0.0 | 0.09 Other | | 1.593 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 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 : 655470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 655470 -404.05257 -404.05257 209.47045 -431.83481 57.258678 1002.9875 -404.05257 0 655500 -404.05497 -404.05497 53.786025 20.077752 34.751371 106.52895 -404.05497 0 655600 -404.05513 -404.05513 -10.250192 0.70636431 -8.1065179 -23.350422 -404.05513 0 655700 -404.05514 -404.05514 -4.4709878 -6.6096128 -2.7037894 -4.099561 -404.05514 0 655800 -404.05514 -404.05514 -5.6710118 -5.8508519 -7.5615196 -3.6006639 -404.05514 0 655900 -404.05514 -404.05514 -0.57503605 -1.8510896 -0.44780856 0.57378996 -404.05514 0 656000 -404.05514 -404.05514 -0.026739484 0.11611207 -0.072021844 -0.12430868 -404.05514 0 656100 -404.05514 -404.05514 -0.033798845 0.020139203 0.027229817 -0.14876556 -404.05514 0 656200 -404.05514 -404.05514 -0.010293682 0.017120576 -0.017004134 -0.03099749 -404.05514 0 656285 -404.05514 -404.05514 -0.0053334846 0.03111208 -0.022102938 -0.025009595 -404.05514 0 Loop time of 16.9877 on 1 procs for 815 steps with 116 atoms 98.4% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.052566473 -404.05514175 -404.05514175 Force two-norm initial, final = 0.972513 3.97904e-05 Force max component initial, final = 0.857553 2.66111e-05 Final line search alpha, max atom move = 1 2.66111e-05 Iterations, force evaluations = 815 1630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.861 | 14.861 | 14.861 | 0.0 | 87.48 Neigh | 0.71899 | 0.71899 | 0.71899 | 0.0 | 4.23 Comm | 0.45114 | 0.45114 | 0.45114 | 0.0 | 2.66 Output | 0.00039649 | 0.00039649 | 0.00039649 | 0.0 | 0.00 Modify | 0.0018494 | 0.0018494 | 0.0018494 | 0.0 | 0.01 Other | | 0.9547 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 Neighbor list builds = 100 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 656285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 656285 -403.9769 -403.9769 160.12828 -351.09445 45.814417 785.66487 -403.9769 0 656300 -403.97824 -403.97824 -15.761875 -36.831732 -3.0483178 -7.4055756 -403.97824 0 656400 -403.97846 -403.97846 11.595216 1.5018526 28.305792 4.9780036 -403.97846 0 656500 -403.97847 -403.97847 0.019842501 0.99971644 -4.7333619 3.7931729 -403.97847 0 656600 -403.97847 -403.97847 -0.4477622 -2.5181545 -0.33704215 1.51191 -403.97847 0 656700 -403.97847 -403.97847 0.41720889 0.58045849 0.52301614 0.14815203 -403.97847 0 656800 -403.97847 -403.97847 0.30284663 0.089360491 0.40975614 0.40942325 -403.97847 0 656900 -403.97847 -403.97847 0.013180767 0.0088430488 -0.0021880411 0.032887293 -403.97847 0 657000 -403.97847 -403.97847 0.00427293 0.0059608556 0.0027001807 0.0041577536 -403.97847 0 657100 -403.97847 -403.97847 0.00017833888 0.00017739697 0.00019724966 0.00016037 -403.97847 0 657113 -403.97847 -403.97847 -2.6692642e-05 3.58158e-05 -9.3435463e-05 -2.2458263e-05 -403.97847 0 Loop time of 17.4089 on 1 procs for 828 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.976895926 -403.978466305 -403.978466305 Force two-norm initial, final = 0.765862 9.07203e-08 Force max component initial, final = 0.671885 7.99111e-08 Final line search alpha, max atom move = 1 7.99111e-08 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.017 | 15.017 | 15.017 | 0.0 | 86.26 Neigh | 0.91773 | 0.91773 | 0.91773 | 0.0 | 5.27 Comm | 0.45582 | 0.45582 | 0.45582 | 0.0 | 2.62 Output | 0.00043249 | 0.00043249 | 0.00043249 | 0.0 | 0.00 Modify | 0.042646 | 0.042646 | 0.042646 | 0.0 | 0.24 Other | | 0.975 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7027 ave 7027 max 7027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43202 ave 43202 max 43202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43202 Ave neighs/atom = 372.431 Neighbor list builds = 109 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 : 657113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657113 -403.92469 -403.92469 109.62166 -239.76115 25.384716 543.24141 -403.92469 0 657200 -403.92543 -403.92543 -0.31925639 -5.9442054 12.052946 -7.0665093 -403.92543 0 657300 -403.92544 -403.92544 -0.27747935 -1.926599 3.9138494 -2.8196885 -403.92544 0 657400 -403.92544 -403.92544 0.096806979 0.10428524 0.096598544 0.089537154 -403.92544 0 657486 -403.92544 -403.92544 0.034906353 0.0274196 0.042638631 0.034660829 -403.92544 0 Loop time of 8.02717 on 1 procs for 373 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.924693829 -403.92544438 -403.92544438 Force two-norm initial, final = 0.528286 6.90453e-05 Force max component initial, final = 0.464639 3.64716e-05 Final line search alpha, max atom move = 1 3.64716e-05 Iterations, force evaluations = 373 746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9245 | 6.9245 | 6.9245 | 0.0 | 86.26 Neigh | 0.52897 | 0.52897 | 0.52897 | 0.0 | 6.59 Comm | 0.25337 | 0.25337 | 0.25337 | 0.0 | 3.16 Output | 0.00013471 | 0.00013471 | 0.00013471 | 0.0 | 0.00 Modify | 0.00084281 | 0.00084281 | 0.00084281 | 0.0 | 0.01 Other | | 0.3194 | | | 3.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 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 : 657486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 657486 -403.89713 -403.89713 72.009841 -113.51384 18.502436 311.04093 -403.89713 0 657500 -403.89732 -403.89732 -51.642977 -41.401063 -40.068845 -73.459024 -403.89732 0 657600 -403.89736 -403.89736 0.79704252 0.80848448 1.3182018 0.26444133 -403.89736 0 657700 -403.89736 -403.89736 0.093927599 0.12980818 0.55299638 -0.40102176 -403.89736 0 657800 -403.89736 -403.89736 0.061580129 0.036942758 0.16072989 -0.01293226 -403.89736 0 657900 -403.89736 -403.89736 0.02117531 0.019090128 0.035777865 0.0086579355 -403.89736 0 658000 -403.89736 -403.89736 -4.1527731e-06 2.7366043e-05 -6.9427973e-06 -3.2881565e-05 -403.89736 0 658100 -403.89736 -403.89736 -1.6579784e-06 -4.5044987e-08 -4.2814663e-07 -4.5007437e-06 -403.89736 0 658188 -403.89736 -403.89736 4.2840316e-09 1.321313e-09 6.8259771e-09 4.7048048e-09 -403.89736 0 Loop time of 14.1815 on 1 procs for 702 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.897127777 -403.897357221 -403.897357221 Force two-norm initial, final = 0.294227 1.0169e-11 Force max component initial, final = 0.266064 5.8392e-12 Final line search alpha, max atom move = 1 5.8392e-12 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.902 | 12.902 | 12.902 | 0.0 | 90.98 Neigh | 0.15031 | 0.15031 | 0.15031 | 0.0 | 1.06 Comm | 0.29528 | 0.29528 | 0.29528 | 0.0 | 2.08 Output | 0.00033259 | 0.00033259 | 0.00033259 | 0.0 | 0.00 Modify | 0.03827 | 0.03827 | 0.03827 | 0.0 | 0.27 Other | | 0.7954 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 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 : 658188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658188 -403.89475 -403.89475 15.115445 -4.5696086 8.4703578 41.445586 -403.89475 0 658200 -403.89476 -403.89476 -14.425575 -11.796023 -16.375606 -15.105096 -403.89476 0 658300 -403.89477 -403.89477 -0.53336252 -0.77916181 -0.8471211 0.026195361 -403.89477 0 658400 -403.89477 -403.89477 -0.51601147 -1.2013114 0.46731103 -0.81403407 -403.89477 0 658500 -403.89477 -403.89477 -0.014620486 0.062995995 -0.0033182746 -0.10353918 -403.89477 0 658600 -403.89477 -403.89477 -0.1570684 -0.14321555 -0.38414286 0.056153212 -403.89477 0 658700 -403.89477 -403.89477 0.18009809 0.16704625 -0.021806786 0.3950548 -403.89477 0 658757 -403.89477 -403.89477 -0.0042642708 -0.0014196696 -0.006529293 -0.0048438498 -403.89477 0 Loop time of 11.3939 on 1 procs for 569 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.894750928 -403.894769642 -403.894769642 Force two-norm initial, final = 0.0420268 9.00348e-06 Force max component initial, final = 0.0354549 5.58557e-06 Final line search alpha, max atom move = 1 5.58557e-06 Iterations, force evaluations = 569 1138 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.351 | 10.351 | 10.351 | 0.0 | 90.84 Neigh | 0.11579 | 0.11579 | 0.11579 | 0.0 | 1.02 Comm | 0.24644 | 0.24644 | 0.24644 | 0.0 | 2.16 Output | 0.00026536 | 0.00026536 | 0.00026536 | 0.0 | 0.00 Modify | 0.0012743 | 0.0012743 | 0.0012743 | 0.0 | 0.01 Other | | 0.6795 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43300 ave 43300 max 43300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43300 Ave neighs/atom = 373.276 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 : 658757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 658757 -403.91766 -403.91766 -41.668513 105.51467 -10.073356 -220.44686 -403.91766 0 658800 -403.9178 -403.9178 -5.8825334 -0.64925313 -3.6031618 -13.395185 -403.9178 0 658900 -403.91781 -403.91781 5.8198633 4.3288717 1.824828 11.30589 -403.91781 0 659000 -403.91781 -403.91781 1.6932854 3.0012323 3.4788869 -1.400263 -403.91781 0 659100 -403.91781 -403.91781 0.0323636 -0.89427121 -0.89295783 1.8843198 -403.91781 0 659200 -403.91781 -403.91781 0.36128219 -0.86209639 0.10376327 1.8421797 -403.91781 0 659300 -403.91781 -403.91781 0.011412961 0.05036674 0.041274382 -0.05740224 -403.91781 0 659400 -403.91781 -403.91781 0.017036163 0.014094356 0.050755971 -0.013741839 -403.91781 0 659500 -403.91781 -403.91781 3.1961824e-05 -0.00016911244 -0.00017267328 0.00043767119 -403.91781 0 659600 -403.91781 -403.91781 -1.5417674e-06 -1.9109445e-06 1.8382293e-07 -2.8981807e-06 -403.91781 0 659679 -403.91781 -403.91781 -1.6252758e-09 -1.0331752e-09 -2.6993084e-09 -1.1433437e-09 -403.91781 0 Loop time of 19.2422 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 = -403.917662112 -403.917814167 -403.917814167 Force two-norm initial, final = 0.218959 5.21428e-12 Force max component initial, final = 0.188585 2.30911e-12 Final line search alpha, max atom move = 1 2.30911e-12 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.655 | 16.655 | 16.655 | 0.0 | 86.56 Neigh | 0.79841 | 0.79841 | 0.79841 | 0.0 | 4.15 Comm | 0.40332 | 0.40332 | 0.40332 | 0.0 | 2.10 Output | 0.00044823 | 0.00044823 | 0.00044823 | 0.0 | 0.00 Modify | 0.0020759 | 0.0020759 | 0.0020759 | 0.0 | 0.01 Other | | 1.383 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43308 ave 43308 max 43308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43308 Ave neighs/atom = 373.345 Neighbor list builds = 102 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 659679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 659679 -403.9654 -403.9654 -90.724477 216.9187 -21.264501 -467.82763 -403.9654 0 659700 -403.96596 -403.96596 -70.813442 -115.6201 -98.153029 1.3328043 -403.96596 0 659800 -403.966 -403.966 -3.6197276 -8.9962639 -0.75740302 -1.105516 -403.966 0 659900 -403.966 -403.966 1.594889 2.1168866 3.6825357 -1.0147553 -403.966 0 660000 -403.96601 -403.96601 1.0884501 2.7708128 1.1895631 -0.69502567 -403.96601 0 660100 -403.96601 -403.96601 0.31880825 -0.19890569 0.13340717 1.0219233 -403.96601 0 660200 -403.96601 -403.96601 -0.24081159 -0.26734034 -0.2417011 -0.21339333 -403.96601 0 660254 -403.96601 -403.96601 0.043857828 0.0084663431 -0.0080847094 0.13119185 -403.96601 0 Loop time of 12.2686 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 = -403.965403818 -403.966005391 -403.966005391 Force two-norm initial, final = 0.459685 0.000139002 Force max component initial, final = 0.400194 0.00011223 Final line search alpha, max atom move = 1 0.00011223 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.441 | 10.441 | 10.441 | 0.0 | 85.11 Neigh | 0.82561 | 0.82561 | 0.82561 | 0.0 | 6.73 Comm | 0.31329 | 0.31329 | 0.31329 | 0.0 | 2.55 Output | 0.00030971 | 0.00030971 | 0.00030971 | 0.0 | 0.00 Modify | 0.0012691 | 0.0012691 | 0.0012691 | 0.0 | 0.01 Other | | 0.6869 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43324 ave 43324 max 43324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43324 Ave neighs/atom = 373.483 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 : 660254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 660254 -404.03679 -404.03679 -130.17737 340.8966 -29.728509 -701.70022 -404.03679 0 660300 -404.03808 -404.03808 -10.77923 -7.6759347 62.048771 -86.710527 -404.03808 0 660400 -404.03814 -404.03814 3.3157681 1.3158058 -3.5479451 12.179444 -404.03814 0 660500 -404.03815 -404.03815 1.3172466 0.30531341 2.4145105 1.2319158 -404.03815 0 660600 -404.03815 -404.03815 -0.29151326 1.6949129 -1.8858422 -0.68361046 -404.03815 0 660700 -404.03815 -404.03815 0.043162866 0.14749408 0.092009438 -0.11001492 -404.03815 0 660800 -404.03815 -404.03815 0.29142531 0.14066645 0.032213836 0.70139564 -404.03815 0 660900 -404.03815 -404.03815 -0.046644028 -0.079370888 -0.013789983 -0.046771213 -404.03815 0 661000 -404.03815 -404.03815 -0.047495186 -0.094511784 -0.06665559 0.018681817 -404.03815 0 661100 -404.03815 -404.03815 0.010162601 -0.0011799251 -0.0033426074 0.035010334 -404.03815 0 661200 -404.03815 -404.03815 0.0048022463 0.0027540366 0.0014527786 0.010199924 -404.03815 0 661300 -404.03815 -404.03815 0.0039958326 0.0043262558 0.0051443528 0.0025168892 -404.03815 0 661400 -404.03815 -404.03815 1.0127923e-07 2.9684512e-06 -1.7737361e-06 -8.9087733e-07 -404.03815 0 661441 -404.03815 -404.03815 -2.7276804e-07 -1.1323461e-07 -3.9259517e-07 -3.1247434e-07 -404.03815 0 Loop time of 24.794 on 1 procs for 1187 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.036787488 -404.038146673 -404.038146673 Force two-norm initial, final = 0.693968 4.42228e-10 Force max component initial, final = 0.600201 3.35781e-10 Final line search alpha, max atom move = 1 3.35781e-10 Iterations, force evaluations = 1187 2374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.355 | 21.355 | 21.355 | 0.0 | 86.13 Neigh | 1.0329 | 1.0329 | 1.0329 | 0.0 | 4.17 Comm | 0.55686 | 0.55686 | 0.55686 | 0.0 | 2.25 Output | 0.00059223 | 0.00059223 | 0.00059223 | 0.0 | 0.00 Modify | 0.019073 | 0.019073 | 0.019073 | 0.0 | 0.08 Other | | 1.83 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43328 ave 43328 max 43328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43328 Ave neighs/atom = 373.517 Neighbor list builds = 114 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 : 661441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 661441 -404.1302 -404.1302 -190.32282 391.30452 -37.073371 -925.19959 -404.1302 0 661500 -404.13235 -404.13235 21.663441 87.811813 7.5156959 -30.337187 -404.13235 0 661600 -404.13249 -404.13249 2.0771341 6.8459893 5.7619538 -6.3765408 -404.13249 0 661700 -404.1325 -404.1325 5.8829952 9.785466 1.2947655 6.5687542 -404.1325 0 661800 -404.1325 -404.1325 0.52518941 -2.119333 0.77988757 2.9150136 -404.1325 0 661900 -404.1325 -404.1325 -1.0597684 -1.499288 -1.6978733 0.017856001 -404.1325 0 662000 -404.1325 -404.1325 -1.5819983 -2.2154686 -1.0065779 -1.5239483 -404.1325 0 662100 -404.1325 -404.1325 0.17561993 0.016710872 -0.0023963346 0.51254525 -404.1325 0 662200 -404.1325 -404.1325 0.037478314 -0.19518383 -0.21218617 0.51980494 -404.1325 0 662280 -404.1325 -404.1325 -0.091708493 -0.11290241 -0.11296317 -0.049259898 -404.1325 0 Loop time of 17.8453 on 1 procs for 839 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.130196651 -404.132497791 -404.132497791 Force two-norm initial, final = 0.893904 0.00014472 Force max component initial, final = 0.791264 9.65981e-05 Final line search alpha, max atom move = 1 9.65981e-05 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.556 | 15.556 | 15.556 | 0.0 | 87.17 Neigh | 0.92326 | 0.92326 | 0.92326 | 0.0 | 5.17 Comm | 0.43125 | 0.43125 | 0.43125 | 0.0 | 2.42 Output | 0.020824 | 0.020824 | 0.020824 | 0.0 | 0.12 Modify | 0.022303 | 0.022303 | 0.022303 | 0.0 | 0.12 Other | | 0.8917 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43332 ave 43332 max 43332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43332 Ave neighs/atom = 373.552 Neighbor list builds = 117 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 : 662280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 662280 -404.24285 -404.24285 -231.69522 459.86435 -46.240625 -1108.7094 -404.24285 0 662300 -404.24579 -404.24579 -9.2854651 1.063048 -3.5377733 -25.38167 -404.24579 0 662400 -404.24616 -404.24616 -5.9608501 -11.202789 -25.860782 19.181021 -404.24616 0 662500 -404.24617 -404.24617 2.6276763 1.1567008 5.7094187 1.0169093 -404.24617 0 662600 -404.24617 -404.24617 0.013388922 -0.35603356 0.73324498 -0.33704465 -404.24617 0 662700 -404.24617 -404.24617 0.011915527 0.052150295 0.069778984 -0.086182697 -404.24617 0 662800 -404.24617 -404.24617 0.25563744 0.34181135 0.32574982 0.099351163 -404.24617 0 662900 -404.24617 -404.24617 0.16636176 0.21928371 0.22508373 0.054717822 -404.24617 0 663000 -404.24617 -404.24617 0.0544698 -0.021915253 0.066915683 0.11840897 -404.24617 0 663100 -404.24617 -404.24617 -0.0072810044 -0.00085877673 -0.000580612 -0.020403624 -404.24617 0 663200 -404.24617 -404.24617 0.0010269685 0.0011121375 0.0018849399 8.382827e-05 -404.24617 0 663218 -404.24617 -404.24617 0.00092329681 0.0010868962 0.00069285497 0.00099013921 -404.24617 0 Loop time of 19.6921 on 1 procs for 938 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.242849037 -404.246174323 -404.246174323 Force two-norm initial, final = 1.06793 1.61959e-06 Force max component initial, final = 0.948015 9.28964e-07 Final line search alpha, max atom move = 1 9.28964e-07 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.237 | 17.237 | 17.237 | 0.0 | 87.53 Neigh | 0.75972 | 0.75972 | 0.75972 | 0.0 | 3.86 Comm | 0.56671 | 0.56671 | 0.56671 | 0.0 | 2.88 Output | 0.020934 | 0.020934 | 0.020934 | 0.0 | 0.11 Modify | 0.0021806 | 0.0021806 | 0.0021806 | 0.0 | 0.01 Other | | 1.106 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43340 ave 43340 max 43340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43340 Ave neighs/atom = 373.621 Neighbor list builds = 88 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 663218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 663218 -404.37091 -404.37091 -249.27826 513.30543 -32.768695 -1228.3715 -404.37091 0 663300 -404.37506 -404.37506 14.789948 -16.729379 48.740351 12.358874 -404.37506 0 663400 -404.37512 -404.37512 -7.155053 3.2019448 -20.168888 -4.4982161 -404.37512 0 663500 -404.37513 -404.37513 -2.1929629 -0.66594877 -6.3576206 0.44468071 -404.37513 0 663600 -404.37513 -404.37513 -0.54229132 -0.50117085 -0.62159442 -0.50410869 -404.37513 0 663700 -404.37513 -404.37513 0.6913144 0.77694588 0.41203397 0.88496334 -404.37513 0 663800 -404.37513 -404.37513 -0.51202174 -0.58561559 -0.081987812 -0.86846182 -404.37513 0 663900 -404.37513 -404.37513 -0.77657811 -0.82171532 -1.5740143 0.065995261 -404.37513 0 664000 -404.37513 -404.37513 0.043811321 0.081052842 0.0063198997 0.044061221 -404.37513 0 664100 -404.37513 -404.37513 -0.019678021 -0.020102379 -0.0161904 -0.022741282 -404.37513 0 664200 -404.37513 -404.37513 0.0021094166 -0.019803673 -0.023170668 0.049302591 -404.37513 0 664300 -404.37513 -404.37513 9.3326824e-07 -6.3716502e-06 7.0991886e-06 2.0722664e-06 -404.37513 0 664394 -404.37513 -404.37513 -9.5348538e-08 2.3151491e-09 -1.0294457e-07 -1.8541619e-07 -404.37513 0 Loop time of 24.8595 on 1 procs for 1176 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.370914815 -404.375128106 -404.375128106 Force two-norm initial, final = 1.18487 2.17261e-10 Force max component initial, final = 1.05009 1.58531e-10 Final line search alpha, max atom move = 1 1.58531e-10 Iterations, force evaluations = 1176 2352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.449 | 21.449 | 21.449 | 0.0 | 86.28 Neigh | 1.1985 | 1.1985 | 1.1985 | 0.0 | 4.82 Comm | 0.52068 | 0.52068 | 0.52068 | 0.0 | 2.09 Output | 0.000561 | 0.000561 | 0.000561 | 0.0 | 0.00 Modify | 0.002615 | 0.002615 | 0.002615 | 0.0 | 0.01 Other | | 1.688 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43364 ave 43364 max 43364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43364 Ave neighs/atom = 373.828 Neighbor list builds = 130 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 664394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 664394 -404.5088 -404.5088 -249.19693 546.45078 -13.788066 -1280.2535 -404.5088 0 664400 -404.51198 -404.51198 -218.04841 -321.92635 -268.62031 -63.598592 -404.51198 0 664500 -404.51355 -404.51355 23.981703 41.55766 6.1127093 24.274738 -404.51355 0 664600 -404.5136 -404.5136 1.0386726 -0.94357845 -1.4961159 5.555712 -404.5136 0 664700 -404.5136 -404.5136 -1.4392853 -4.3732695 -2.5374483 2.5928619 -404.5136 0 664800 -404.51361 -404.51361 -1.6196896 -1.3807688 -2.7883144 -0.68998566 -404.51361 0 664900 -404.51361 -404.51361 0.09662212 0.12457455 0.50176145 -0.33646964 -404.51361 0 665000 -404.51361 -404.51361 -0.011824402 -0.024586511 -0.026359965 0.015473269 -404.51361 0 665100 -404.51361 -404.51361 0.033763576 0.051590445 -0.029807222 0.079507505 -404.51361 0 665200 -404.51361 -404.51361 -0.02989303 -0.04200882 -0.04135879 -0.0063114808 -404.51361 0 665300 -404.51361 -404.51361 -0.023177992 -0.0367379 -0.036581483 0.0037854068 -404.51361 0 665400 -404.51361 -404.51361 -0.017963976 -0.031903231 -0.036878226 0.014889528 -404.51361 0 665500 -404.51361 -404.51361 0.00025520559 0.00049353952 0.00061997095 -0.00034789372 -404.51361 0 665533 -404.51361 -404.51361 -0.00016335911 -0.00014135949 -0.00018576181 -0.00016295603 -404.51361 0 Loop time of 24.0867 on 1 procs for 1139 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.508804757 -404.513605586 -404.513605586 Force two-norm initial, final = 1.24013 2.43629e-07 Force max component initial, final = 1.09417 1.58736e-07 Final line search alpha, max atom move = 1 1.58736e-07 Iterations, force evaluations = 1139 2278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.97 | 20.97 | 20.97 | 0.0 | 87.06 Neigh | 1.0759 | 1.0759 | 1.0759 | 0.0 | 4.47 Comm | 0.52213 | 0.52213 | 0.52213 | 0.0 | 2.17 Output | 0.00057483 | 0.00057483 | 0.00057483 | 0.0 | 0.00 Modify | 0.0026174 | 0.0026174 | 0.0026174 | 0.0 | 0.01 Other | | 1.515 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43416 ave 43416 max 43416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43416 Ave neighs/atom = 374.276 Neighbor list builds = 142 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 665533 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 665533 -404.65 -404.65 -268.35883 506.20955 -7.7586595 -1303.5274 -404.65 0 665600 -404.65484 -404.65484 123.31686 147.22622 82.670726 140.05364 -404.65484 0 665700 -404.65502 -404.65502 -1.8279596 1.1646409 6.0173473 -12.665867 -404.65502 0 665800 -404.65502 -404.65502 0.28228439 0.14517986 1.8602757 -1.1586024 -404.65502 0 665900 -404.65502 -404.65502 -0.85092336 -1.0833408 -0.41840779 -1.0510215 -404.65502 0 666000 -404.65502 -404.65502 -0.54354037 -0.20238129 -0.30677769 -1.1214621 -404.65502 0 666100 -404.65502 -404.65502 0.0089511841 0.068067165 0.024481572 -0.065695185 -404.65502 0 666200 -404.65502 -404.65502 0.01641258 0.016564026 0.021810011 0.010863703 -404.65502 0 666300 -404.65502 -404.65502 -7.7274154e-06 -6.2356697e-05 -5.6559066e-05 9.5733516e-05 -404.65502 0 666400 -404.65502 -404.65502 -2.8848242e-08 5.7335992e-09 -5.5288439e-08 -3.6989885e-08 -404.65502 0 666402 -404.65502 -404.65502 -4.997535e-08 -2.0086043e-07 6.7715602e-08 -1.6781223e-08 -404.65502 0 Loop time of 18.9164 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 = -404.649996825 -404.655023196 -404.655023196 Force two-norm initial, final = 1.24663 1.91007e-10 Force max component initial, final = 1.11378 1.71534e-10 Final line search alpha, max atom move = 1 1.71534e-10 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.749 | 15.749 | 15.749 | 0.0 | 83.25 Neigh | 1.5677 | 1.5677 | 1.5677 | 0.0 | 8.29 Comm | 0.52399 | 0.52399 | 0.52399 | 0.0 | 2.77 Output | 0.00042868 | 0.00042868 | 0.00042868 | 0.0 | 0.00 Modify | 0.0020187 | 0.0020187 | 0.0020187 | 0.0 | 0.01 Other | | 1.074 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43424 ave 43424 max 43424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43424 Ave neighs/atom = 374.345 Neighbor list builds = 168 Dangerous builds = 111 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 666402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 666402 -404.78613 -404.78613 -259.78395 457.81206 12.010578 -1249.1745 -404.78613 0 666500 -404.79074 -404.79074 37.426101 124.49575 0.17719141 -12.394641 -404.79074 0 666600 -404.79079 -404.79079 5.2123349 3.8312695 9.2329167 2.5728184 -404.79079 0 666700 -404.7908 -404.7908 1.868861 1.4769643 0.11928112 4.0103376 -404.7908 0 666800 -404.7908 -404.7908 0.29770423 1.6178093 -0.041101006 -0.68359562 -404.7908 0 666900 -404.7908 -404.7908 0.099104574 -0.13569545 0.58060499 -0.14759581 -404.7908 0 667000 -404.7908 -404.7908 -0.16986563 -0.084931282 -0.27731868 -0.14734692 -404.7908 0 667015 -404.7908 -404.7908 -0.0033105731 -0.023905082 -0.025348983 0.039322346 -404.7908 0 Loop time of 13.0771 on 1 procs for 613 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.786130518 -404.790796975 -404.790796975 Force two-norm initial, final = 1.18636 5.47608e-05 Force max component initial, final = 1.06708 3.35966e-05 Final line search alpha, max atom move = 1 3.35966e-05 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.262 | 11.262 | 11.262 | 0.0 | 86.12 Neigh | 0.69901 | 0.69901 | 0.69901 | 0.0 | 5.35 Comm | 0.32268 | 0.32268 | 0.32268 | 0.0 | 2.47 Output | 0.00030828 | 0.00030828 | 0.00030828 | 0.0 | 0.00 Modify | 0.0013855 | 0.0013855 | 0.0013855 | 0.0 | 0.01 Other | | 0.7918 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43420 ave 43420 max 43420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43420 Ave neighs/atom = 374.31 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 : 667015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667015 -404.90765 -404.90765 -231.37341 348.9105 43.372538 -1086.4033 -404.90765 0 667100 -404.91122 -404.91122 -52.218126 -52.95119 -120.12589 16.422705 -404.91122 0 667200 -404.9113 -404.9113 -2.9983614 5.0642436 4.68176 -18.741088 -404.9113 0 667300 -404.91131 -404.91131 0.051961788 1.5476017 1.6932441 -3.0849605 -404.91131 0 667400 -404.91131 -404.91131 0.49211846 0.75512673 4.1174542 -3.3962256 -404.91131 0 667500 -404.91131 -404.91131 -1.5838811 -4.0491303 -1.108453 0.40594 -404.91131 0 667600 -404.91131 -404.91131 0.019194627 0.031187733 0.10899273 -0.082596585 -404.91131 0 667700 -404.91131 -404.91131 -0.010418006 -0.009882094 -0.024924479 0.0035525543 -404.91131 0 667800 -404.91131 -404.91131 6.1133618e-06 0.00015177434 -0.00010058973 -3.2844524e-05 -404.91131 0 667817 -404.91131 -404.91131 4.6844341e-06 0.00015629788 -0.00017578285 3.3538272e-05 -404.91131 0 Loop time of 17.9498 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 = -404.907650779 -404.911311859 -404.911311859 Force two-norm initial, final = 1.02082 3.08625e-07 Force max component initial, final = 0.927825 1.50102e-07 Final line search alpha, max atom move = 1 1.50102e-07 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.673 | 14.673 | 14.673 | 0.0 | 81.75 Neigh | 1.71 | 1.71 | 1.71 | 0.0 | 9.53 Comm | 0.55065 | 0.55065 | 0.55065 | 0.0 | 3.07 Output | 0.00041461 | 0.00041461 | 0.00041461 | 0.0 | 0.00 Modify | 0.0018444 | 0.0018444 | 0.0018444 | 0.0 | 0.01 Other | | 1.014 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43408 ave 43408 max 43408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43408 Ave neighs/atom = 374.207 Neighbor list builds = 203 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 667817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 667817 -405.00463 -405.00463 -182.79071 209.31362 95.573594 -853.25935 -405.00463 0 667900 -405.00688 -405.00688 8.3820919 6.8404589 16.481855 1.8239614 -405.00688 0 668000 -405.00694 -405.00694 2.0012968 0.053957729 5.6042326 0.34570006 -405.00694 0 668100 -405.00694 -405.00694 1.7599875 4.4731783 1.2495382 -0.44275393 -405.00694 0 668200 -405.00694 -405.00694 0.5487869 0.39174853 0.079901132 1.174711 -405.00694 0 668300 -405.00694 -405.00694 0.3261828 0.29737122 0.3348005 0.34637668 -405.00694 0 668400 -405.00694 -405.00694 -0.11073402 -0.13678197 -0.020991093 -0.174429 -405.00694 0 668500 -405.00694 -405.00694 0.014104473 -0.018761983 -0.043038586 0.10411399 -405.00694 0 668600 -405.00694 -405.00694 0.014479951 0.04742246 0.013596433 -0.017579041 -405.00694 0 668700 -405.00694 -405.00694 0.0037570266 0.00051453704 0.008151437 0.0026051057 -405.00694 0 668800 -405.00694 -405.00694 1.794096e-05 1.8690477e-05 7.5010024e-06 2.76314e-05 -405.00694 0 668900 -405.00694 -405.00694 5.9087125e-07 7.0166115e-07 5.0688024e-07 5.6407236e-07 -405.00694 0 669000 -405.00694 -405.00694 5.1638512e-09 1.6694623e-08 -1.0339262e-08 9.1361927e-09 -405.00694 0 669100 -405.00694 -405.00694 3.8388215e-09 8.3904136e-09 5.1718681e-09 -2.0458173e-09 -405.00694 0 669138 -405.00694 -405.00694 9.7716793e-10 -7.3602003e-09 2.3544979e-09 7.9372062e-09 -405.00694 0 Loop time of 27.2913 on 1 procs for 1321 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.004625463 -405.006940507 -405.006940507 Force two-norm initial, final = 0.791897 9.90375e-12 Force max component initial, final = 0.728566 6.77828e-12 Final line search alpha, max atom move = 1 6.77828e-12 Iterations, force evaluations = 1321 2642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.092 | 24.092 | 24.092 | 0.0 | 88.28 Neigh | 0.57984 | 0.57984 | 0.57984 | 0.0 | 2.12 Comm | 0.80351 | 0.80351 | 0.80351 | 0.0 | 2.94 Output | 0.00060678 | 0.00060678 | 0.00060678 | 0.0 | 0.00 Modify | 0.0030153 | 0.0030153 | 0.0030153 | 0.0 | 0.01 Other | | 1.812 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43412 ave 43412 max 43412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43412 Ave neighs/atom = 374.241 Neighbor list builds = 76 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 669138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 669138 -405.06867 -405.06867 -119.89829 59.686552 148.66583 -568.04725 -405.06867 0 669200 -405.06965 -405.06965 -9.1746116 -27.514298 -17.527339 17.517803 -405.06965 0 669300 -405.06968 -405.06968 0.067427659 -1.9475494 -0.065025737 2.2148581 -405.06968 0 669400 -405.06968 -405.06968 -0.24749617 -0.14745088 -1.3506897 0.75565204 -405.06968 0 669500 -405.06968 -405.06968 -0.068177948 0.49543915 -0.23603875 -0.46393424 -405.06968 0 669600 -405.06968 -405.06968 -0.1895972 -0.45584755 0.016126687 -0.12907075 -405.06968 0 669700 -405.06968 -405.06968 0.03483177 0.029424983 0.018163101 0.056907227 -405.06968 0 669800 -405.06968 -405.06968 0.0047153179 0.042599423 0.0026427726 -0.031096242 -405.06968 0 669900 -405.06968 -405.06968 -0.00070512541 0.00032091767 -0.00034448197 -0.0020918119 -405.06968 0 670000 -405.06968 -405.06968 9.9825262e-06 6.1025589e-06 1.0656657e-05 1.3188362e-05 -405.06968 0 670062 -405.06968 -405.06968 -1.6673016e-07 -3.7152647e-07 -3.125624e-07 1.838984e-07 -405.06968 0 Loop time of 19.3412 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 = -405.068669436 -405.069684184 -405.069684184 Force two-norm initial, final = 0.528431 4.47554e-10 Force max component initial, final = 0.484957 3.17134e-10 Final line search alpha, max atom move = 1 3.17134e-10 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.825 | 16.825 | 16.825 | 0.0 | 86.99 Neigh | 0.55577 | 0.55577 | 0.55577 | 0.0 | 2.87 Comm | 0.67354 | 0.67354 | 0.67354 | 0.0 | 3.48 Output | 0.00042295 | 0.00042295 | 0.00042295 | 0.0 | 0.00 Modify | 0.02254 | 0.02254 | 0.02254 | 0.0 | 0.12 Other | | 1.264 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43432 ave 43432 max 43432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43432 Ave neighs/atom = 374.414 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 : 670062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670062 -405.09466 -405.09466 -42.020792 -112.11203 203.48366 -217.434 -405.09466 0 670100 -405.09484 -405.09484 3.2062015 14.611792 4.0006989 -8.9938868 -405.09484 0 670200 -405.09485 -405.09485 0.45431955 1.934099 -1.4031203 0.83198 -405.09485 0 670300 -405.09485 -405.09485 0.65891129 0.3292669 0.63726914 1.0101978 -405.09485 0 670400 -405.09485 -405.09485 -0.55088374 -1.1912085 0.3151743 -0.77661701 -405.09485 0 670500 -405.09485 -405.09485 -0.12122815 -0.37312205 -0.24427771 0.25371531 -405.09485 0 670600 -405.09485 -405.09485 0.0025719672 0.095856612 -0.083629756 -0.0045109547 -405.09485 0 670700 -405.09485 -405.09485 0.003201508 0.032046958 0.052066295 -0.074508729 -405.09485 0 670800 -405.09485 -405.09485 -1.2523179e-05 1.6445688e-06 -2.1602967e-05 -1.7611139e-05 -405.09485 0 670900 -405.09485 -405.09485 -1.5065173e-07 -3.7282356e-08 -1.3257244e-07 -2.8210038e-07 -405.09485 0 670931 -405.09485 -405.09485 2.1358415e-07 8.7911239e-08 2.6935288e-07 2.8348832e-07 -405.09485 0 Loop time of 18.055 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 = -405.094662522 -405.094850958 -405.094850958 Force two-norm initial, final = 0.279978 3.53297e-10 Force max component initial, final = 0.185611 2.42009e-10 Final line search alpha, max atom move = 1 2.42009e-10 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.484 | 15.484 | 15.484 | 0.0 | 85.76 Neigh | 0.5512 | 0.5512 | 0.5512 | 0.0 | 3.05 Comm | 0.56192 | 0.56192 | 0.56192 | 0.0 | 3.11 Output | 0.0004158 | 0.0004158 | 0.0004158 | 0.0 | 0.00 Modify | 0.0019155 | 0.0019155 | 0.0019155 | 0.0 | 0.01 Other | | 1.455 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 670931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 670931 -405.08216 -405.08216 0.052205453 -325.35701 228.47496 97.038667 -405.08216 0 671000 -405.08227 -405.08227 2.7270078 2.5537921 4.3359729 1.2912583 -405.08227 0 671100 -405.08227 -405.08227 2.9074393 -1.0398477 3.1850612 6.5771045 -405.08227 0 671200 -405.08227 -405.08227 0.5066477 0.13855248 -0.051630203 1.4330208 -405.08227 0 671300 -405.08227 -405.08227 -0.14611915 -0.15704822 0.01416154 -0.29547077 -405.08227 0 671400 -405.08227 -405.08227 0.10749176 0.097288729 0.13297814 0.092208415 -405.08227 0 671500 -405.08227 -405.08227 -0.024651858 -0.040933865 0.0036597314 -0.036681441 -405.08227 0 671600 -405.08227 -405.08227 0.01858266 0.0026093071 0.032524732 0.020613942 -405.08227 0 671694 -405.08227 -405.08227 0.0050268402 0.018111098 -0.0022859486 -0.00074462903 -405.08227 0 Loop time of 15.5195 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 = -405.082163797 -405.08227212 -405.08227212 Force two-norm initial, final = 0.351926 1.5687e-05 Force max component initial, final = 0.27773 1.54628e-05 Final line search alpha, max atom move = 1 1.54628e-05 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.146 | 14.146 | 14.146 | 0.0 | 91.15 Neigh | 0.1587 | 0.1587 | 0.1587 | 0.0 | 1.02 Comm | 0.40943 | 0.40943 | 0.40943 | 0.0 | 2.64 Output | 0.00037909 | 0.00037909 | 0.00037909 | 0.0 | 0.00 Modify | 0.0017149 | 0.0017149 | 0.0017149 | 0.0 | 0.01 Other | | 0.8031 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43422 ave 43422 max 43422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43422 Ave neighs/atom = 374.328 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 : 671694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 671694 -405.03537 -405.03537 79.128488 -423.44173 269.02569 391.80151 -405.03537 0 671700 -405.0358 -405.0358 30.680657 -14.239745 70.156881 36.124833 -405.0358 0 671800 -405.036 -405.036 -5.2859198 -5.4169127 -2.3941912 -8.0466556 -405.036 0 671900 -405.03601 -405.03601 -1.0815758 -4.5817159 1.4306285 -0.093640132 -405.03601 0 672000 -405.03601 -405.03601 -0.52170522 0.21493044 -1.0808104 -0.69923569 -405.03601 0 672100 -405.03601 -405.03601 -0.043955986 -0.021352397 -0.011380864 -0.099134697 -405.03601 0 672200 -405.03601 -405.03601 -0.0025475415 -0.0083697541 0.00022150534 0.00050562426 -405.03601 0 672300 -405.03601 -405.03601 -0.022041104 -0.018046356 -0.034616367 -0.013460589 -405.03601 0 672400 -405.03601 -405.03601 0.013972594 0.013448004 0.014874221 0.013595556 -405.03601 0 672500 -405.03601 -405.03601 6.7761843e-07 5.4565474e-05 4.9297587e-05 -0.00010183021 -405.03601 0 672570 -405.03601 -405.03601 -1.1710163e-06 -1.3971727e-06 -8.2864083e-07 -1.2872353e-06 -405.03601 0 Loop time of 17.9874 on 1 procs for 876 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.035367456 -405.03601127 -405.03601127 Force two-norm initial, final = 0.557229 1.92949e-09 Force max component initial, final = 0.361459 1.19303e-09 Final line search alpha, max atom move = 1 1.19303e-09 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.958 | 15.958 | 15.958 | 0.0 | 88.72 Neigh | 0.28984 | 0.28984 | 0.28984 | 0.0 | 1.61 Comm | 0.48297 | 0.48297 | 0.48297 | 0.0 | 2.69 Output | 0.00044084 | 0.00044084 | 0.00044084 | 0.0 | 0.00 Modify | 0.022484 | 0.022484 | 0.022484 | 0.0 | 0.12 Other | | 1.234 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43391 ave 43391 max 43391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43391 Ave neighs/atom = 374.06 Neighbor list builds = 38 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 672570 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 672570 -404.96213 -404.96213 129.89565 -552.22505 287.20388 654.70814 -404.96213 0 672600 -404.96348 -404.96348 -17.715689 -13.839559 -40.047988 0.74047966 -404.96348 0 672700 -404.9636 -404.9636 -1.0949969 -3.5351274 1.3013898 -1.051253 -404.9636 0 672800 -404.9636 -404.9636 -2.6655876 0.044414592 -7.6924374 -0.34874004 -404.9636 0 672900 -404.9636 -404.9636 -1.3011377 -1.9284352 -0.89170684 -1.0832711 -404.9636 0 673000 -404.9636 -404.9636 -0.057681355 -0.50480458 -0.10280152 0.43456204 -404.9636 0 673100 -404.9636 -404.9636 -0.05896567 -0.02848885 -0.023640838 -0.12476732 -404.9636 0 673200 -404.9636 -404.9636 -0.1296971 -0.035328625 -0.12487147 -0.22889121 -404.9636 0 673300 -404.9636 -404.9636 0.00037788737 0.0012777322 0.0017496099 -0.00189368 -404.9636 0 673400 -404.9636 -404.9636 1.6756936e-05 9.1079465e-06 2.6116186e-05 1.5046675e-05 -404.9636 0 673500 -404.9636 -404.9636 -2.9359055e-08 -5.9310008e-08 1.9652595e-08 -4.8419752e-08 -404.9636 0 673600 -404.9636 -404.9636 -7.5995253e-10 -2.7783839e-09 -2.3003533e-09 2.7988796e-09 -404.9636 0 673612 -404.9636 -404.9636 6.2376846e-10 1.8984484e-09 1.0222986e-09 -1.0494417e-09 -404.9636 0 Loop time of 21.7539 on 1 procs for 1042 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.962133819 -404.963603871 -404.963603871 Force two-norm initial, final = 0.794491 3.80331e-12 Force max component initial, final = 0.558912 1.62133e-12 Final line search alpha, max atom move = 1 1.62133e-12 Iterations, force evaluations = 1042 2084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.089 | 19.089 | 19.089 | 0.0 | 87.75 Neigh | 0.54479 | 0.54479 | 0.54479 | 0.0 | 2.50 Comm | 0.65496 | 0.65496 | 0.65496 | 0.0 | 3.01 Output | 0.00051689 | 0.00051689 | 0.00051689 | 0.0 | 0.00 Modify | 0.0023947 | 0.0023947 | 0.0023947 | 0.0 | 0.01 Other | | 1.463 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43379 ave 43379 max 43379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43379 Ave neighs/atom = 373.957 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 : 673612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 673612 -404.87217 -404.87217 182.16995 -604.16251 310.99814 839.67423 -404.87217 0 673700 -404.87433 -404.87433 4.5061332 -10.106868 13.508589 10.116678 -404.87433 0 673800 -404.87436 -404.87436 -1.7421686 -2.4237018 -2.576207 -0.22659693 -404.87436 0 673900 -404.87436 -404.87436 0.99170902 1.2417066 -0.68473246 2.4181529 -404.87436 0 674000 -404.87436 -404.87436 1.5780722 2.0921547 0.89545898 1.7466029 -404.87436 0 674100 -404.87436 -404.87436 0.19720505 0.23289005 0.14243897 0.21628613 -404.87436 0 674200 -404.87436 -404.87436 0.015769196 0.089423556 -0.048378666 0.0062626988 -404.87436 0 674300 -404.87436 -404.87436 0.10923866 -0.044421195 0.17609984 0.19603733 -404.87436 0 674400 -404.87436 -404.87436 -0.039655419 -0.055319131 0.0014713847 -0.065118511 -404.87436 0 674500 -404.87436 -404.87436 0.062441657 0.047024345 0.040237676 0.10006295 -404.87436 0 674549 -404.87436 -404.87436 0.0077885766 0.0026965239 0.012776463 0.0078927428 -404.87436 0 Loop time of 19.3872 on 1 procs for 937 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.872166324 -404.874362517 -404.874362517 Force two-norm initial, final = 0.952219 1.79459e-05 Force max component initial, final = 0.716891 1.09078e-05 Final line search alpha, max atom move = 1 1.09078e-05 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.265 | 17.265 | 17.265 | 0.0 | 89.06 Neigh | 0.60239 | 0.60239 | 0.60239 | 0.0 | 3.11 Comm | 0.39189 | 0.39189 | 0.39189 | 0.0 | 2.02 Output | 0.00041819 | 0.00041819 | 0.00041819 | 0.0 | 0.00 Modify | 0.0022042 | 0.0022042 | 0.0022042 | 0.0 | 0.01 Other | | 1.125 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 674549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 674549 -404.77511 -404.77511 186.14328 -653.91151 291.69576 920.64559 -404.77511 0 674600 -404.77759 -404.77759 6.471676 4.8589477 9.8119954 4.7440849 -404.77759 0 674700 -404.77767 -404.77767 2.8749356 3.448692 3.0141236 2.1619911 -404.77767 0 674800 -404.77768 -404.77768 -5.2682558 -6.0689176 -12.966125 3.2302755 -404.77768 0 674900 -404.77768 -404.77768 0.35166761 0.24213434 0.53661676 0.27625174 -404.77768 0 675000 -404.77768 -404.77768 0.026131424 0.22879032 0.24660621 -0.39700225 -404.77768 0 675100 -404.77768 -404.77768 -0.085757668 0.34713964 -0.29643354 -0.30797911 -404.77768 0 675200 -404.77768 -404.77768 -0.023009325 -0.034116745 0.03438805 -0.069299281 -404.77768 0 675300 -404.77768 -404.77768 -0.00010208973 -0.00041769917 0.00013631173 -2.4881747e-05 -404.77768 0 675400 -404.77768 -404.77768 -3.3687597e-06 -5.1990457e-06 -1.4728176e-06 -3.4344158e-06 -404.77768 0 675500 -404.77768 -404.77768 -3.2123764e-10 1.6948929e-08 4.5880493e-08 -6.3793135e-08 -404.77768 0 675541 -404.77768 -404.77768 3.0058566e-09 1.1292948e-08 7.9752748e-09 -1.0250653e-08 -404.77768 0 Loop time of 21.0428 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 = -404.775110574 -404.777683819 -404.777683819 Force two-norm initial, final = 1.02845 1.55261e-11 Force max component initial, final = 0.786147 9.64912e-12 Final line search alpha, max atom move = 1 9.64912e-12 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.115 | 18.115 | 18.115 | 0.0 | 86.09 Neigh | 1.0302 | 1.0302 | 1.0302 | 0.0 | 4.90 Comm | 0.59625 | 0.59625 | 0.59625 | 0.0 | 2.83 Output | 0.020932 | 0.020932 | 0.020932 | 0.0 | 0.10 Modify | 0.0023155 | 0.0023155 | 0.0023155 | 0.0 | 0.01 Other | | 1.278 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43374 ave 43374 max 43374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43374 Ave neighs/atom = 373.914 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 : 675541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 675541 -404.67976 -404.67976 178.97841 -624.1893 256.73036 904.39418 -404.67976 0 675600 -404.68207 -404.68207 2.9659329 67.037698 17.534842 -75.674741 -404.68207 0 675700 -404.68218 -404.68218 4.1900925 17.534253 0.22481017 -5.1887857 -404.68218 0 675800 -404.68219 -404.68219 6.0398 6.7853074 3.4762524 7.8578401 -404.68219 0 675900 -404.68219 -404.68219 1.3106815 0.72615068 2.6699724 0.53592156 -404.68219 0 676000 -404.68219 -404.68219 -0.21482385 -0.64172098 1.0035142 -1.0062648 -404.68219 0 676100 -404.68219 -404.68219 0.20875236 0.40348671 0.27002143 -0.047251065 -404.68219 0 676200 -404.68219 -404.68219 -0.023300016 0.13206947 0.16489021 -0.36685974 -404.68219 0 676300 -404.68219 -404.68219 0.010997004 0.017013506 0.018635423 -0.002657915 -404.68219 0 676346 -404.68219 -404.68219 -0.0030902874 -0.0019002487 -0.0042934045 -0.0030772089 -404.68219 0 Loop time of 17.2103 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 = -404.679764388 -404.68218858 -404.68218858 Force two-norm initial, final = 0.996531 4.80497e-06 Force max component initial, final = 0.772479 3.66716e-06 Final line search alpha, max atom move = 1 3.66716e-06 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.712 | 14.712 | 14.712 | 0.0 | 85.48 Neigh | 1.0348 | 1.0348 | 1.0348 | 0.0 | 6.01 Comm | 0.46201 | 0.46201 | 0.46201 | 0.0 | 2.68 Output | 0.00039887 | 0.00039887 | 0.00039887 | 0.0 | 0.00 Modify | 0.022278 | 0.022278 | 0.022278 | 0.0 | 0.13 Other | | 0.979 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43362 ave 43362 max 43362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43362 Ave neighs/atom = 373.81 Neighbor list builds = 124 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 676346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 676346 -404.59287 -404.59287 173.39736 -549.72861 223.80592 846.11478 -404.59287 0 676400 -404.59483 -404.59483 -13.765184 -35.487454 5.0712091 -10.879306 -404.59483 0 676500 -404.59489 -404.59489 -13.470812 -3.0502262 -27.005177 -10.357035 -404.59489 0 676600 -404.5949 -404.5949 -2.6003606 -0.894888 -1.7884465 -5.1177474 -404.5949 0 676700 -404.5949 -404.5949 2.6624263 2.6292579 2.9113577 2.4466633 -404.5949 0 676800 -404.5949 -404.5949 0.16613167 0.30313885 0.51472324 -0.31946706 -404.5949 0 676900 -404.5949 -404.5949 0.029122291 -0.073019517 0.12091774 0.039468646 -404.5949 0 677000 -404.5949 -404.5949 0.0073071126 0.0089904606 0.0072693039 0.0056615734 -404.5949 0 677011 -404.5949 -404.5949 -0.0096498908 -0.01071864 -0.0085431972 -0.0096878355 -404.5949 0 Loop time of 14.2346 on 1 procs for 665 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.592868348 -404.594897584 -404.594897584 Force two-norm initial, final = 0.9128 1.64631e-05 Force max component initial, final = 0.722811 9.16021e-06 Final line search alpha, max atom move = 1 9.16021e-06 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.098 | 12.098 | 12.098 | 0.0 | 84.99 Neigh | 0.76755 | 0.76755 | 0.76755 | 0.0 | 5.39 Comm | 0.43206 | 0.43206 | 0.43206 | 0.0 | 3.04 Output | 0.00033116 | 0.00033116 | 0.00033116 | 0.0 | 0.00 Modify | 0.021916 | 0.021916 | 0.021916 | 0.0 | 0.15 Other | | 0.9142 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43350 ave 43350 max 43350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43350 Ave neighs/atom = 373.707 Neighbor list builds = 102 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 677011 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677011 -404.5198 -404.5198 144.58163 -454.85345 182.45199 706.14634 -404.5198 0 677100 -404.5212 -404.5212 1.9012187 6.3619241 -20.407257 19.748989 -404.5212 0 677200 -404.52122 -404.52122 5.2561112 7.068928 -0.75258619 9.4519918 -404.52122 0 677300 -404.52122 -404.52122 0.37487302 -1.6384883 2.9103233 -0.14721585 -404.52122 0 677400 -404.52122 -404.52122 0.47848237 0.79197973 -0.72925755 1.3727249 -404.52122 0 677500 -404.52122 -404.52122 1.0922476 -0.79993805 2.1009655 1.9757153 -404.52122 0 677600 -404.52122 -404.52122 0.52464495 0.50650487 0.48882164 0.57860834 -404.52122 0 677700 -404.52122 -404.52122 0.023287085 0.019239475 0.010695361 0.039926417 -404.52122 0 677800 -404.52122 -404.52122 -0.0058591262 -0.0071169853 -0.027476981 0.017016588 -404.52122 0 677843 -404.52122 -404.52122 -0.0029286081 -0.019734256 -0.0037937438 0.014742175 -404.52122 0 Loop time of 17.5992 on 1 procs for 832 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.519802451 -404.521222606 -404.521222606 Force two-norm initial, final = 0.759778 2.79354e-05 Force max component initial, final = 0.603328 1.68662e-05 Final line search alpha, max atom move = 1 1.68662e-05 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.996 | 14.996 | 14.996 | 0.0 | 85.21 Neigh | 0.91414 | 0.91414 | 0.91414 | 0.0 | 5.19 Comm | 0.417 | 0.417 | 0.417 | 0.0 | 2.37 Output | 0.016679 | 0.016679 | 0.016679 | 0.0 | 0.09 Modify | 0.018189 | 0.018189 | 0.018189 | 0.0 | 0.10 Other | | 1.237 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43342 ave 43342 max 43342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43342 Ave neighs/atom = 373.638 Neighbor list builds = 108 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 677843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 677843 -404.46431 -404.46431 110.91481 -339.09358 134.77784 537.06016 -404.46431 0 677900 -404.46508 -404.46508 -39.511262 -37.056736 -41.425592 -40.051457 -404.46508 0 678000 -404.46512 -404.46512 3.8358927 -5.0560279 4.3423409 12.221365 -404.46512 0 678100 -404.46512 -404.46512 5.2878628 3.9432793 5.9973674 5.9229417 -404.46512 0 678200 -404.46513 -404.46513 -0.17665467 -0.01582593 -0.079306412 -0.43483168 -404.46513 0 678300 -404.46513 -404.46513 -0.045744175 -0.21969228 -0.13008094 0.21254069 -404.46513 0 678400 -404.46513 -404.46513 -0.044468445 -0.48525134 0.65895527 -0.30710927 -404.46513 0 678500 -404.46513 -404.46513 -0.063230949 -0.10531937 -0.0005724017 -0.083801072 -404.46513 0 678600 -404.46513 -404.46513 6.7228621e-06 0.00047345023 0.00036682423 -0.00082010587 -404.46513 0 678700 -404.46513 -404.46513 2.3477034e-08 1.1318519e-08 6.7978436e-08 -8.865854e-09 -404.46513 0 678779 -404.46513 -404.46513 1.9045454e-09 1.5793603e-10 6.133173e-09 -5.7747301e-10 -404.46513 0 Loop time of 20.0346 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 = -404.464309577 -404.465125601 -404.465125601 Force two-norm initial, final = 0.574108 9.69703e-12 Force max component initial, final = 0.458919 5.24092e-12 Final line search alpha, max atom move = 1 5.24092e-12 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.166 | 17.166 | 17.166 | 0.0 | 85.68 Neigh | 1.2119 | 1.2119 | 1.2119 | 0.0 | 6.05 Comm | 0.49526 | 0.49526 | 0.49526 | 0.0 | 2.47 Output | 0.00043917 | 0.00043917 | 0.00043917 | 0.0 | 0.00 Modify | 0.034766 | 0.034766 | 0.034766 | 0.0 | 0.17 Other | | 1.126 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43318 ave 43318 max 43318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43318 Ave neighs/atom = 373.431 Neighbor list builds = 149 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 : 678779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 678779 -404.42903 -404.42903 71.596627 -212.51683 82.075847 345.23087 -404.42903 0 678800 -404.4293 -404.4293 23.676549 130.62069 -42.457181 -17.133861 -404.4293 0 678900 -404.42936 -404.42936 -1.3542633 -2.1455372 -5.41407 3.4968173 -404.42936 0 679000 -404.42937 -404.42937 1.1645557 3.7531832 -1.2614251 1.001909 -404.42937 0 679100 -404.42937 -404.42937 0.70005285 2.5545139 -0.027701884 -0.42665348 -404.42937 0 679200 -404.42937 -404.42937 1.0870904 1.6965338 1.8324086 -0.2676711 -404.42937 0 679300 -404.42937 -404.42937 -0.0095273997 0.13257028 -0.14158452 -0.019567955 -404.42937 0 679400 -404.42937 -404.42937 -7.5606612e-08 -7.3514369e-06 -1.8138782e-06 8.9384953e-06 -404.42937 0 679441 -404.42937 -404.42937 -8.2357674e-06 -3.6998457e-06 -1.8452409e-05 -2.5550471e-06 -404.42937 0 Loop time of 13.8566 on 1 procs for 662 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.429030784 -404.429367531 -404.429367531 Force two-norm initial, final = 0.365654 8.22458e-08 Force max component initial, final = 0.295029 2.46343e-08 Final line search alpha, max atom move = 1 2.46343e-08 Iterations, force evaluations = 662 1323 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.998 | 11.998 | 11.998 | 0.0 | 86.59 Neigh | 0.60489 | 0.60489 | 0.60489 | 0.0 | 4.37 Comm | 0.31862 | 0.31862 | 0.31862 | 0.0 | 2.30 Output | 0.00031805 | 0.00031805 | 0.00031805 | 0.0 | 0.00 Modify | 0.0014875 | 0.0014875 | 0.0014875 | 0.0 | 0.01 Other | | 0.9334 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 Neighbor list builds = 74 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 679441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 679441 -404.41579 -404.41579 34.034796 -69.842719 39.721617 132.22549 -404.41579 0 679500 -404.41585 -404.41585 -5.472904 4.6839431 -11.340842 -9.7618134 -404.41585 0 679600 -404.41585 -404.41585 0.058464408 0.049926921 -1.0003275 1.1257938 -404.41585 0 679700 -404.41585 -404.41585 -4.0397991 -3.2982564 -4.3428311 -4.4783097 -404.41585 0 679800 -404.41585 -404.41585 -0.13069749 0.28904753 1.0333006 -1.7144406 -404.41585 0 679900 -404.41585 -404.41585 -0.053196768 -0.014317664 0.079153186 -0.22442583 -404.41585 0 680000 -404.41585 -404.41585 -0.018100314 -0.018691946 -0.042818094 0.0072090995 -404.41585 0 680100 -404.41585 -404.41585 0.0020377566 -0.020330619 0.029566415 -0.0031225262 -404.41585 0 680200 -404.41585 -404.41585 4.2488684e-07 -4.9854992e-06 2.532032e-05 -1.906016e-05 -404.41585 0 680300 -404.41585 -404.41585 4.1940458e-09 -3.7069572e-08 2.7438525e-08 2.2213185e-08 -404.41585 0 680400 -404.41585 -404.41585 -8.4858872e-10 -2.1296772e-08 4.352003e-08 -2.4769025e-08 -404.41585 0 680500 -404.41585 -404.41585 5.7358578e-09 9.9931967e-09 -2.9340695e-09 1.0148446e-08 -404.41585 0 680507 -404.41585 -404.41585 3.7493473e-10 -1.0084201e-09 -1.5854245e-10 2.2917667e-09 -404.41585 0 Loop time of 21.4553 on 1 procs for 1066 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.415792161 -404.415847374 -404.415847374 Force two-norm initial, final = 0.137573 3.86109e-12 Force max component initial, final = 0.113005 1.95862e-12 Final line search alpha, max atom move = 1 1.95862e-12 Iterations, force evaluations = 1066 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.386 | 19.386 | 19.386 | 0.0 | 90.35 Neigh | 0.14037 | 0.14037 | 0.14037 | 0.0 | 0.65 Comm | 0.76483 | 0.76483 | 0.76483 | 0.0 | 3.56 Output | 0.016812 | 0.016812 | 0.016812 | 0.0 | 0.08 Modify | 0.0024738 | 0.0024738 | 0.0024738 | 0.0 | 0.01 Other | | 1.145 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43346 ave 43346 max 43346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43346 Ave neighs/atom = 373.672 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 : 680507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 680507 -404.425 -404.425 -10.118062 64.577142 -21.421104 -73.510224 -404.425 0 680600 -404.42503 -404.42503 2.7005823 -2.8997448 7.1099647 3.8915271 -404.42503 0 680700 -404.42504 -404.42504 1.9955606 -2.0113472 4.1773845 3.8206445 -404.42504 0 680800 -404.42504 -404.42504 -0.20413835 -1.8176812 -0.16511328 1.3703794 -404.42504 0 680900 -404.42504 -404.42504 -0.6338222 -0.009570789 -0.92318995 -0.96870586 -404.42504 0 681000 -404.42504 -404.42504 -0.042368594 -0.29160331 -0.023884163 0.18838169 -404.42504 0 681100 -404.42504 -404.42504 -0.016421873 -0.021113081 -0.041294336 0.013141798 -404.42504 0 681119 -404.42504 -404.42504 -0.014269349 -0.070265803 0.010480527 0.016977231 -404.42504 0 Loop time of 12.3907 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 = -404.425000066 -404.425035798 -404.425035798 Force two-norm initial, final = 0.0908813 6.27175e-05 Force max component initial, final = 0.0628268 6.00517e-05 Final line search alpha, max atom move = 1 6.00517e-05 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.238 | 11.238 | 11.238 | 0.0 | 90.70 Neigh | 0.16517 | 0.16517 | 0.16517 | 0.0 | 1.33 Comm | 0.3 | 0.3 | 0.3 | 0.0 | 2.42 Output | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.00 Modify | 0.0013919 | 0.0013919 | 0.0013919 | 0.0 | 0.01 Other | | 0.6857 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 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 : 681119 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 681119 -404.4563 -404.4563 -53.213805 205.24287 -67.501485 -297.3828 -404.4563 0 681200 -404.45656 -404.45656 -19.258727 -15.756955 -19.236413 -22.782813 -404.45656 0 681300 -404.45656 -404.45656 1.7129945 2.2581461 0.88769676 1.9931406 -404.45656 0 681400 -404.45656 -404.45656 0.32484805 0.5988804 0.0099153674 0.3657484 -404.45656 0 681500 -404.45656 -404.45656 -0.017281015 -0.02053547 0.025992464 -0.057300041 -404.45656 0 681600 -404.45656 -404.45656 0.013038318 0.022692641 -0.010115703 0.026538016 -404.45656 0 681700 -404.45656 -404.45656 -0.0013750777 0.0051794073 0.0084047759 -0.017709416 -404.45656 0 681800 -404.45656 -404.45656 -0.00084075545 -0.0079044198 0.0021519947 0.0032301588 -404.45656 0 681900 -404.45656 -404.45656 -1.8185993e-06 -3.4065429e-06 -3.016328e-06 9.67073e-07 -404.45656 0 682000 -404.45656 -404.45656 7.7395673e-09 -8.0772196e-09 3.8280939e-08 -6.9850172e-09 -404.45656 0 682100 -404.45656 -404.45656 -1.0334051e-08 -2.4973978e-08 -6.668973e-09 6.4079918e-10 -404.45656 0 682112 -404.45656 -404.45656 -5.7666775e-09 -6.1874691e-09 -3.9629345e-09 -7.149629e-09 -404.45656 0 Loop time of 20.3166 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 = -404.456295436 -404.456561511 -404.456561511 Force two-norm initial, final = 0.325057 1.08253e-11 Force max component initial, final = 0.254161 6.11075e-12 Final line search alpha, max atom move = 1 6.11075e-12 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.659 | 17.659 | 17.659 | 0.0 | 86.92 Neigh | 0.61384 | 0.61384 | 0.61384 | 0.0 | 3.02 Comm | 0.54794 | 0.54794 | 0.54794 | 0.0 | 2.70 Output | 0.00048804 | 0.00048804 | 0.00048804 | 0.0 | 0.00 Modify | 0.06342 | 0.06342 | 0.06342 | 0.0 | 0.31 Other | | 1.432 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43388 ave 43388 max 43388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43388 Ave neighs/atom = 374.034 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 682112 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682112 -404.50811 -404.50811 -110.65166 291.09105 -122.54508 -500.50096 -404.50811 0 682200 -404.50883 -404.50883 -3.0387189 -18.352646 3.5309066 5.7055832 -404.50883 0 682300 -404.50884 -404.50884 -0.019540199 1.6410375 0.57428061 -2.2739387 -404.50884 0 682400 -404.50884 -404.50884 -0.22410282 0.30212506 -1.2712092 0.2967757 -404.50884 0 682500 -404.50884 -404.50884 0.033068373 0.2765864 -0.28485429 0.10747301 -404.50884 0 682600 -404.50884 -404.50884 0.09853601 0.11570711 0.029380483 0.15052044 -404.50884 0 682644 -404.50884 -404.50884 -0.060682681 -0.13491624 0.0073775516 -0.054509353 -404.50884 0 Loop time of 11.1945 on 1 procs for 532 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.508114687 -404.508839377 -404.508839377 Force two-norm initial, final = 0.523907 0.000126125 Force max component initial, final = 0.427736 0.000115276 Final line search alpha, max atom move = 1 0.000115276 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6419 | 9.6419 | 9.6419 | 0.0 | 86.13 Neigh | 0.43925 | 0.43925 | 0.43925 | 0.0 | 3.92 Comm | 0.30347 | 0.30347 | 0.30347 | 0.0 | 2.71 Output | 0.00023103 | 0.00023103 | 0.00023103 | 0.0 | 0.00 Modify | 0.0012407 | 0.0012407 | 0.0012407 | 0.0 | 0.01 Other | | 0.8084 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43412 ave 43412 max 43412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43412 Ave neighs/atom = 374.241 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 682644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 682644 -404.57813 -404.57813 -138.49593 414.38836 -167.86107 -662.01509 -404.57813 0 682700 -404.57938 -404.57938 -14.251737 12.078879 -66.516773 11.682682 -404.57938 0 682800 -404.57942 -404.57942 -0.06791449 2.1619178 2.2345673 -4.6002286 -404.57942 0 682900 -404.57943 -404.57943 1.2037446 2.1371386 1.044182 0.42991317 -404.57943 0 683000 -404.57943 -404.57943 -0.4498843 0.18679709 -0.75660835 -0.77984164 -404.57943 0 683100 -404.57943 -404.57943 0.11841503 0.17001311 0.10839043 0.076841559 -404.57943 0 683200 -404.57943 -404.57943 0.0072566904 -0.051053098 -0.10678197 0.17960514 -404.57943 0 683300 -404.57943 -404.57943 -0.0093257584 -0.063240386 -0.053049269 0.08831238 -404.57943 0 683400 -404.57943 -404.57943 -1.5278021e-06 -1.2503551e-06 -1.1495202e-06 -2.1835311e-06 -404.57943 0 683472 -404.57943 -404.57943 -2.834678e-08 -2.0982348e-08 -3.252035e-08 -3.1537643e-08 -404.57943 0 Loop time of 17.1124 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 = -404.578131868 -404.579425649 -404.579425649 Force two-norm initial, final = 0.706437 6.43306e-11 Force max component initial, final = 0.565713 2.7789e-11 Final line search alpha, max atom move = 1 2.7789e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.146 | 15.146 | 15.146 | 0.0 | 88.51 Neigh | 0.46246 | 0.46246 | 0.46246 | 0.0 | 2.70 Comm | 0.45352 | 0.45352 | 0.45352 | 0.0 | 2.65 Output | 0.00041151 | 0.00041151 | 0.00041151 | 0.0 | 0.00 Modify | 0.0018435 | 0.0018435 | 0.0018435 | 0.0 | 0.01 Other | | 1.048 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43420 ave 43420 max 43420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43420 Ave neighs/atom = 374.31 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 683472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 683472 -404.66263 -404.66263 -161.50624 515.47789 -215.80536 -784.19126 -404.66263 0 683500 -404.66423 -404.66423 -43.136178 -16.590759 1.0097001 -113.82748 -404.66423 0 683600 -404.66449 -404.66449 9.3857736 21.797241 -20.177272 26.537351 -404.66449 0 683700 -404.6645 -404.6645 -1.4894522 -4.0660528 -1.0863411 0.68403742 -404.6645 0 683800 -404.6645 -404.6645 0.34651643 -1.3497655 3.2766316 -0.88731684 -404.6645 0 683900 -404.6645 -404.6645 2.0339833 0.76025978 2.4707111 2.8709788 -404.6645 0 684000 -404.6645 -404.6645 0.030544296 0.081413297 0.057255321 -0.04703573 -404.6645 0 684100 -404.6645 -404.6645 0.0051544855 0.0031563905 0.0036459778 0.0086610881 -404.6645 0 684200 -404.6645 -404.6645 -1.7271705e-05 -0.00019232952 -0.00025043188 0.00039094629 -404.6645 0 684290 -404.6645 -404.6645 1.4501715e-06 -3.9251535e-06 1.5565603e-06 6.7191077e-06 -404.6645 0 Loop time of 17.2373 on 1 procs for 818 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.662628317 -404.664501654 -404.664501654 Force two-norm initial, final = 0.850991 7.03242e-09 Force max component initial, final = 0.670035 5.74162e-09 Final line search alpha, max atom move = 1 5.74162e-09 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.977 | 14.977 | 14.977 | 0.0 | 86.89 Neigh | 0.67068 | 0.67068 | 0.67068 | 0.0 | 3.89 Comm | 0.51284 | 0.51284 | 0.51284 | 0.0 | 2.98 Output | 0.00036502 | 0.00036502 | 0.00036502 | 0.0 | 0.00 Modify | 0.0018857 | 0.0018857 | 0.0018857 | 0.0 | 0.01 Other | | 1.075 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43424 ave 43424 max 43424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43424 Ave neighs/atom = 374.345 Neighbor list builds = 92 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 684290 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 684290 -404.75669 -404.75669 -193.67052 568.25686 -265.82375 -883.44469 -404.75669 0 684300 -404.75811 -404.75811 -286.37382 93.147889 -473.97661 -478.29273 -404.75811 0 684400 -404.75902 -404.75902 63.145203 96.697622 93.340903 -0.60291592 -404.75902 0 684500 -404.75905 -404.75905 3.3903868 9.4905939 -6.8662151 7.5467816 -404.75905 0 684600 -404.75905 -404.75905 -0.49536771 -0.1339272 -2.6559909 1.303815 -404.75905 0 684700 -404.75905 -404.75905 -0.24935712 -0.2568328 -0.38465705 -0.10658151 -404.75905 0 684800 -404.75905 -404.75905 0.042240636 -0.04871186 0.090512334 0.084921435 -404.75905 0 684900 -404.75905 -404.75905 -0.034449705 0.0083952344 -0.21084271 0.09909836 -404.75905 0 685000 -404.75905 -404.75905 0.11121449 0.07619225 0.18957231 0.067878904 -404.75905 0 685029 -404.75905 -404.75905 -0.016573989 -0.018377129 -0.0072345095 -0.024110328 -404.75905 0 Loop time of 15.6796 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 = energy tolerance Energy initial, next-to-last, final = -404.756692665 -404.759048769 -404.759048769 Force two-norm initial, final = 0.956381 4.64601e-05 Force max component initial, final = 0.754731 2.06001e-05 Final line search alpha, max atom move = 1 2.06001e-05 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.323 | 13.323 | 13.323 | 0.0 | 84.97 Neigh | 0.98662 | 0.98662 | 0.98662 | 0.0 | 6.29 Comm | 0.35603 | 0.35603 | 0.35603 | 0.0 | 2.27 Output | 0.0003655 | 0.0003655 | 0.0003655 | 0.0 | 0.00 Modify | 0.0016766 | 0.0016766 | 0.0016766 | 0.0 | 0.01 Other | | 1.012 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43456 ave 43456 max 43456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43456 Ave neighs/atom = 374.621 Neighbor list builds = 104 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 : 685029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685029 -404.85372 -404.85372 -185.52664 619.9872 -286.27935 -890.28777 -404.85372 0 685100 -404.85617 -404.85617 -9.3713772 15.380504 -34.424385 -9.07025 -404.85617 0 685200 -404.85622 -404.85622 1.277937 -4.087353 5.3153555 2.6058085 -404.85622 0 685300 -404.85622 -404.85622 -0.74253784 -7.0509837 6.1355811 -1.312211 -404.85622 0 685400 -404.85622 -404.85622 -1.2843206 -0.7847776 -1.9908657 -1.0773184 -404.85622 0 685500 -404.85622 -404.85622 -0.076318152 -0.52702094 0.2024159 0.095650579 -404.85622 0 685600 -404.85622 -404.85622 -0.13103942 -0.1071882 -0.30986136 0.023931294 -404.85622 0 685700 -404.85622 -404.85622 0.0032635538 0.00039198731 0.010405145 -0.0010064705 -404.85622 0 685800 -404.85622 -404.85622 0.0005516514 -0.0052679786 0.0079344499 -0.0010115171 -404.85622 0 685900 -404.85622 -404.85622 -0.0013862258 0.00034293869 -0.0037948157 -0.00070680038 -404.85622 0 685921 -404.85622 -404.85622 -0.0013769828 -0.0035232224 0.0002392323 -0.00084695828 -404.85622 0 Loop time of 18.6021 on 1 procs for 892 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.853718883 -404.856220268 -404.856220268 Force two-norm initial, final = 0.989236 3.71781e-06 Force max component initial, final = 0.760449 3.00756e-06 Final line search alpha, max atom move = 1 3.00756e-06 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.348 | 16.348 | 16.348 | 0.0 | 87.88 Neigh | 0.68482 | 0.68482 | 0.68482 | 0.0 | 3.68 Comm | 0.45588 | 0.45588 | 0.45588 | 0.0 | 2.45 Output | 0.00042272 | 0.00042272 | 0.00042272 | 0.0 | 0.00 Modify | 0.022337 | 0.022337 | 0.022337 | 0.0 | 0.12 Other | | 1.091 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7236 ave 7236 max 7236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43480 ave 43480 max 43480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43480 Ave neighs/atom = 374.828 Neighbor list builds = 82 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 685921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 685921 -404.94531 -404.94531 -171.08438 592.92102 -287.25883 -818.91534 -404.94531 0 686000 -404.94744 -404.94744 2.8808839 -32.695532 8.3547613 32.983422 -404.94744 0 686100 -404.94749 -404.94749 -2.9367986 -1.2840653 -3.1334931 -4.3928373 -404.94749 0 686200 -404.94749 -404.94749 2.7555524 2.227939 0.77858606 5.2601322 -404.94749 0 686300 -404.94749 -404.94749 0.32872852 0.34248226 0.076981868 0.56672144 -404.94749 0 686400 -404.94749 -404.94749 0.02389657 -0.23176515 -0.64952954 0.95298441 -404.94749 0 686500 -404.94749 -404.94749 0.015880778 0.03557766 0.012468389 -0.00040371325 -404.94749 0 686600 -404.94749 -404.94749 -0.11880088 -0.11555608 -0.13662315 -0.10422341 -404.94749 0 686700 -404.94749 -404.94749 -0.011018388 -0.0061671034 -0.016039899 -0.010848162 -404.94749 0 686737 -404.94749 -404.94749 0.0034167805 0.0056598798 0.0026953348 0.0018951267 -404.94749 0 Loop time of 17.4741 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 = -404.945311507 -404.947489744 -404.947489744 Force two-norm initial, final = 0.92646 6.92432e-06 Force max component initial, final = 0.6993 4.83088e-06 Final line search alpha, max atom move = 1 4.83088e-06 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.338 | 15.338 | 15.338 | 0.0 | 87.78 Neigh | 0.93464 | 0.93464 | 0.93464 | 0.0 | 5.35 Comm | 0.4425 | 0.4425 | 0.4425 | 0.0 | 2.53 Output | 0.00040531 | 0.00040531 | 0.00040531 | 0.0 | 0.00 Modify | 0.0018239 | 0.0018239 | 0.0018239 | 0.0 | 0.01 Other | | 0.7564 | | | 4.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7236 ave 7236 max 7236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43476 ave 43476 max 43476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43476 Ave neighs/atom = 374.793 Neighbor list builds = 124 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 686737 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 686737 -405.02186 -405.02186 -148.78959 534.00295 -293.77479 -686.59694 -405.02186 0 686800 -405.02336 -405.02336 -0.19093392 -19.820858 26.777416 -7.5293598 -405.02336 0 686900 -405.02342 -405.02342 1.1646859 1.9883099 3.1645051 -1.6587573 -405.02342 0 687000 -405.02342 -405.02342 1.1300831 0.92616898 1.5738384 0.89024193 -405.02342 0 687100 -405.02342 -405.02342 -1.6117617 0.62368577 1.3574715 -6.8164425 -405.02342 0 687200 -405.02342 -405.02342 0.68996652 0.35927157 -0.025429152 1.7360572 -405.02342 0 687300 -405.02342 -405.02342 0.061486331 -0.19344285 0.23174719 0.14615465 -405.02342 0 687400 -405.02342 -405.02342 -0.08773506 -0.056110039 -0.13459801 -0.07249713 -405.02342 0 687500 -405.02342 -405.02342 -0.020876947 -0.0077905617 0.019417268 -0.074257549 -405.02342 0 687600 -405.02342 -405.02342 -0.017507752 -0.035515916 -0.022478508 0.0054711663 -405.02342 0 687700 -405.02342 -405.02342 -0.0033911875 0.0038477808 0.02206985 -0.036091193 -405.02342 0 687768 -405.02342 -405.02342 -0.012595496 -0.018201465 -0.023598978 0.0040139566 -405.02342 0 Loop time of 21.2931 on 1 procs for 1031 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.021860622 -405.023421618 -405.023421618 Force two-norm initial, final = 0.807066 2.70148e-05 Force max component initial, final = 0.586221 2.01502e-05 Final line search alpha, max atom move = 1 2.01502e-05 Iterations, force evaluations = 1031 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.906 | 18.906 | 18.906 | 0.0 | 88.79 Neigh | 0.57072 | 0.57072 | 0.57072 | 0.0 | 2.68 Comm | 0.55507 | 0.55507 | 0.55507 | 0.0 | 2.61 Output | 0.00048304 | 0.00048304 | 0.00048304 | 0.0 | 0.00 Modify | 0.02263 | 0.02263 | 0.02263 | 0.0 | 0.11 Other | | 1.239 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43456 ave 43456 max 43456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43456 Ave neighs/atom = 374.621 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 : 687768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 687768 -405.0737 -405.0737 -99.937383 440.04298 -279.3273 -460.52782 -405.0737 0 687800 -405.0744 -405.0744 -5.4295385 -7.7009337 2.6213495 -11.209031 -405.0744 0 687900 -405.07446 -405.07446 -1.9228426 -4.8727283 7.8081683 -8.7039677 -405.07446 0 688000 -405.07446 -405.07446 -0.087916191 1.6474388 -1.016731 -0.89445645 -405.07446 0 688100 -405.07446 -405.07446 0.085563295 -0.42568141 -0.074178046 0.75654934 -405.07446 0 688200 -405.07446 -405.07446 -1.4153785 -1.6098466 -0.95234823 -1.6839405 -405.07446 0 688300 -405.07446 -405.07446 0.16694043 0.17757206 0.071861719 0.2513875 -405.07446 0 688400 -405.07446 -405.07446 -0.076318446 -0.038020761 -0.14027893 -0.050655643 -405.07446 0 688500 -405.07446 -405.07446 -0.0033175529 0.0063232863 0.0043785696 -0.020654515 -405.07446 0 688600 -405.07446 -405.07446 -2.7921758e-05 -2.4472701e-05 -1.6347261e-05 -4.2945311e-05 -405.07446 0 688700 -405.07446 -405.07446 -2.7127635e-08 -9.0026463e-08 -2.8026775e-08 3.6670332e-08 -405.07446 0 688743 -405.07446 -405.07446 3.2900504e-08 -5.84703e-09 3.9148443e-08 6.5400098e-08 -405.07446 0 Loop time of 19.9336 on 1 procs for 975 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.07370205 -405.074459869 -405.074459869 Force two-norm initial, final = 0.608096 6.696e-11 Force max component initial, final = 0.393153 5.58366e-11 Final line search alpha, max atom move = 1 5.58366e-11 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.831 | 17.831 | 17.831 | 0.0 | 89.45 Neigh | 0.40893 | 0.40893 | 0.40893 | 0.0 | 2.05 Comm | 0.43747 | 0.43747 | 0.43747 | 0.0 | 2.19 Output | 0.00049186 | 0.00049186 | 0.00049186 | 0.0 | 0.00 Modify | 0.022613 | 0.022613 | 0.022613 | 0.0 | 0.11 Other | | 1.233 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43452 ave 43452 max 43452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43452 Ave neighs/atom = 374.586 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 : 688743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 688743 -405.09264 -405.09264 -27.725542 332.27736 -249.05778 -166.39621 -405.09264 0 688800 -405.09278 -405.09278 0.2367779 -2.8690953 -10.987696 14.567125 -405.09278 0 688900 -405.09279 -405.09279 -2.0836191 -2.6659819 -3.3666261 -0.21824925 -405.09279 0 689000 -405.09279 -405.09279 -1.210241 -1.7199478 -3.3925241 1.481749 -405.09279 0 689100 -405.09279 -405.09279 -0.03057355 0.13422245 -0.085064331 -0.14087877 -405.09279 0 689200 -405.09279 -405.09279 0.067124048 0.25381778 0.17173729 -0.22418293 -405.09279 0 689300 -405.09279 -405.09279 0.025308732 0.066187823 0.055302561 -0.045564187 -405.09279 0 689400 -405.09279 -405.09279 -0.0033335823 -0.0037705379 -0.0049962367 -0.0012339721 -405.09279 0 689500 -405.09279 -405.09279 0.0021493986 0.0020068169 0.0018876867 0.0025536921 -405.09279 0 689600 -405.09279 -405.09279 2.1719006e-09 1.7794728e-09 5.8901932e-09 -1.1539641e-09 -405.09279 0 689694 -405.09279 -405.09279 3.3696541e-09 1.856498e-09 4.2013882e-09 4.0510761e-09 -405.09279 0 Loop time of 19.6141 on 1 procs for 951 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.092637668 -405.092793491 -405.092793491 Force two-norm initial, final = 0.385565 6.25871e-12 Force max component initial, final = 0.283642 3.58688e-12 Final line search alpha, max atom move = 1 3.58688e-12 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.54 | 17.54 | 17.54 | 0.0 | 89.42 Neigh | 0.54252 | 0.54252 | 0.54252 | 0.0 | 2.77 Comm | 0.50749 | 0.50749 | 0.50749 | 0.0 | 2.59 Output | 0.00042629 | 0.00042629 | 0.00042629 | 0.0 | 0.00 Modify | 0.0021949 | 0.0021949 | 0.0021949 | 0.0 | 0.01 Other | | 1.022 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43418 ave 43418 max 43418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43418 Ave neighs/atom = 374.293 Neighbor list builds = 62 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 689694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 689694 -405.07351 -405.07351 47.910431 155.87139 -191.78462 179.64452 -405.07351 0 689700 -405.0736 -405.0736 -19.94795 -11.674086 -18.075621 -30.094143 -405.0736 0 689800 -405.07365 -405.07365 -1.7281239 -6.9019594 0.53286595 1.1847217 -405.07365 0 689900 -405.07365 -405.07365 -0.29926064 -0.85890719 -2.1735532 2.1346785 -405.07365 0 690000 -405.07365 -405.07365 0.055998784 0.26343953 0.16253941 -0.25798259 -405.07365 0 690100 -405.07365 -405.07365 -0.37001198 -0.24243178 -0.78631203 -0.081292141 -405.07365 0 690200 -405.07365 -405.07365 0.024528987 0.088027166 0.029246902 -0.043687106 -405.07365 0 690251 -405.07365 -405.07365 0.063023428 0.10158193 0.059431552 0.028056802 -405.07365 0 Loop time of 11.3644 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 = -405.073508349 -405.07365127 -405.07365127 Force two-norm initial, final = 0.267069 0.000104222 Force max component initial, final = 0.163709 8.6708e-05 Final line search alpha, max atom move = 1 8.6708e-05 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.176 | 10.176 | 10.176 | 0.0 | 89.54 Neigh | 0.2222 | 0.2222 | 0.2222 | 0.0 | 1.96 Comm | 0.25146 | 0.25146 | 0.25146 | 0.0 | 2.21 Output | 0.00027704 | 0.00027704 | 0.00027704 | 0.0 | 0.00 Modify | 0.017521 | 0.017521 | 0.017521 | 0.0 | 0.15 Other | | 0.6973 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43386 ave 43386 max 43386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43386 Ave neighs/atom = 374.017 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 690251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 690251 -405.01573 -405.01573 119.74021 -13.108119 -143.21512 515.54386 -405.01573 0 690300 -405.01657 -405.01657 -48.877625 -63.209512 -35.527739 -47.895625 -405.01657 0 690400 -405.01661 -405.01661 5.3591839 3.2805074 5.0954647 7.7015796 -405.01661 0 690500 -405.01661 -405.01661 1.3045704 1.1351588 0.23544145 2.5431111 -405.01661 0 690600 -405.01661 -405.01661 0.67402538 0.8355616 0.81070576 0.3758088 -405.01661 0 690700 -405.01661 -405.01661 -0.089835805 -0.055820359 -0.10999947 -0.10368759 -405.01661 0 690800 -405.01661 -405.01661 -0.048473585 -0.070630666 -0.084022245 0.0092321571 -405.01661 0 690900 -405.01661 -405.01661 -0.016022767 -0.015139246 -0.015916048 -0.017013005 -405.01661 0 691000 -405.01661 -405.01661 -0.00017310282 0.00062108249 -0.00089898155 -0.00024140939 -405.01661 0 691100 -405.01661 -405.01661 2.3714303e-05 -4.0744598e-05 -0.00012164957 0.00023353708 -405.01661 0 691200 -405.01661 -405.01661 1.3449637e-07 5.2878373e-08 1.6921113e-07 1.8139961e-07 -405.01661 0 691300 -405.01661 -405.01661 1.0409336e-08 8.6536432e-10 2.0702679e-08 9.6599652e-09 -405.01661 0 691362 -405.01661 -405.01661 -1.028384e-08 -1.0301379e-08 -1.2468236e-08 -8.0819039e-09 -405.01661 0 Loop time of 22.9397 on 1 procs for 1111 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 = -405.015726795 -405.016608545 -405.016608545 Force two-norm initial, final = 0.481142 1.71594e-11 Force max component initial, final = 0.44009 1.0645e-11 Final line search alpha, max atom move = 1 1.0645e-11 Iterations, force evaluations = 1111 2222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.545 | 20.545 | 20.545 | 0.0 | 89.56 Neigh | 0.48541 | 0.48541 | 0.48541 | 0.0 | 2.12 Comm | 0.56033 | 0.56033 | 0.56033 | 0.0 | 2.44 Output | 0.000525 | 0.000525 | 0.000525 | 0.0 | 0.00 Modify | 0.0025547 | 0.0025547 | 0.0025547 | 0.0 | 0.01 Other | | 1.345 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43410 ave 43410 max 43410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43410 Ave neighs/atom = 374.224 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 691362 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691362 -404.92365 -404.92365 172.78929 -198.06306 -108.70127 825.13219 -404.92365 0 691400 -404.9257 -404.9257 72.537959 119.28888 62.257196 36.067798 -404.9257 0 691500 -404.92581 -404.92581 -4.0287783 1.3135267 2.295432 -15.695294 -404.92581 0 691600 -404.92582 -404.92582 -13.192308 -18.604734 -7.5370226 -13.435168 -404.92582 0 691700 -404.92582 -404.92582 0.052577089 -1.313672 1.0919219 0.37948136 -404.92582 0 691800 -404.92582 -404.92582 -0.27826593 -0.26838152 0.0029826735 -0.56939895 -404.92582 0 691900 -404.92582 -404.92582 0.14473142 0.038090833 0.021037856 0.37506556 -404.92582 0 691975 -404.92582 -404.92582 0.06414916 -0.00073426819 0.1346306 0.05855115 -404.92582 0 Loop time of 13.0562 on 1 procs for 613 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 = -404.923646956 -404.925816512 -404.925816512 Force two-norm initial, final = 0.768627 0.00012713 Force max component initial, final = 0.704435 0.000114955 Final line search alpha, max atom move = 1 0.000114955 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.288 | 11.288 | 11.288 | 0.0 | 86.46 Neigh | 0.67639 | 0.67639 | 0.67639 | 0.0 | 5.18 Comm | 0.17645 | 0.17645 | 0.17645 | 0.0 | 1.35 Output | 0.00028729 | 0.00028729 | 0.00028729 | 0.0 | 0.00 Modify | 0.038097 | 0.038097 | 0.038097 | 0.0 | 0.29 Other | | 0.8765 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43410 ave 43410 max 43410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43410 Ave neighs/atom = 374.224 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 691975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 691975 -404.80543 -404.80543 227.56257 -345.80162 -65.35463 1093.844 -404.80543 0 692000 -404.80871 -404.80871 18.89719 24.592088 21.33333 10.766152 -404.80871 0 692100 -404.80899 -404.80899 -0.5710275 2.5311239 7.7573512 -12.001558 -404.80899 0 692200 -404.809 -404.809 -1.2007569 -1.4993906 -4.0821662 1.9792862 -404.809 0 692300 -404.809 -404.809 -1.0551891 -0.11062066 -1.530811 -1.5241357 -404.809 0 692400 -404.809 -404.809 -0.25548994 -0.074981524 -0.66422998 -0.027258314 -404.809 0 692500 -404.809 -404.809 0.13211074 0.11922619 0.20420141 0.072904633 -404.809 0 692600 -404.809 -404.809 0.0038044439 -0.0018817511 0.0085330587 0.0047620241 -404.809 0 692700 -404.809 -404.809 -5.6022931e-06 -0.00017026244 -0.00012547832 0.00027893388 -404.809 0 692800 -404.809 -404.809 2.7221768e-07 -4.6276082e-07 4.0714164e-08 1.2386997e-06 -404.809 0 692826 -404.809 -404.809 5.414234e-08 3.2931132e-07 3.2145127e-07 -4.8833557e-07 -404.809 0 Loop time of 17.7917 on 1 procs for 851 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.805427761 -404.809001957 -404.809001957 Force two-norm initial, final = 1.02937 5.86903e-10 Force max component initial, final = 0.933977 4.16891e-10 Final line search alpha, max atom move = 1 4.16891e-10 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.45 | 15.45 | 15.45 | 0.0 | 86.84 Neigh | 0.8464 | 0.8464 | 0.8464 | 0.0 | 4.76 Comm | 0.43305 | 0.43305 | 0.43305 | 0.0 | 2.43 Output | 0.00043511 | 0.00043511 | 0.00043511 | 0.0 | 0.00 Modify | 0.022357 | 0.022357 | 0.022357 | 0.0 | 0.13 Other | | 1.039 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43435 ave 43435 max 43435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43435 Ave neighs/atom = 374.44 Neighbor list builds = 99 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 692826 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 692826 -404.67075 -404.67075 253.1056 -488.8085 -33.688922 1281.8142 -404.67075 0 692900 -404.67541 -404.67541 -11.539417 -32.703697 23.970834 -25.885388 -404.67541 0 693000 -404.67547 -404.67547 -2.781525 5.3386909 -3.8429559 -9.84031 -404.67547 0 693100 -404.67547 -404.67547 1.0739339 3.2386665 3.7745863 -3.7914511 -404.67547 0 693200 -404.67547 -404.67547 0.08613655 0.25284285 -0.38220729 0.3877741 -404.67547 0 693300 -404.67547 -404.67547 -0.26258906 -0.27211073 -0.28199745 -0.233659 -404.67547 0 693400 -404.67547 -404.67547 0.32344862 0.25878898 0.24588101 0.46567586 -404.67547 0 693500 -404.67547 -404.67547 0.21320449 0.088232945 0.42286873 0.12851178 -404.67547 0 693600 -404.67547 -404.67547 0.044759348 0.030526749 0.031067402 0.072683894 -404.67547 0 693700 -404.67547 -404.67547 0.012814578 0.0039686865 0.0057531835 0.028721863 -404.67547 0 693800 -404.67547 -404.67547 0.0093072649 0.022995207 0.0056895225 -0.00076293448 -404.67547 0 693900 -404.67547 -404.67547 -0.00053360539 -0.00096094997 -3.6293312e-05 -0.00060357287 -404.67547 0 693957 -404.67547 -404.67547 -2.6760491e-06 -7.3046805e-05 2.5630232e-05 3.9388425e-05 -404.67547 0 Loop time of 23.3003 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 = energy tolerance Energy initial, next-to-last, final = -404.670745433 -404.675471545 -404.675471545 Force two-norm initial, final = 1.22552 3.98798e-07 Force max component initial, final = 1.09468 9.84312e-08 Final line search alpha, max atom move = 1 9.84312e-08 Iterations, force evaluations = 1131 2262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.612 | 20.612 | 20.612 | 0.0 | 88.46 Neigh | 0.61199 | 0.61199 | 0.61199 | 0.0 | 2.63 Comm | 0.54391 | 0.54391 | 0.54391 | 0.0 | 2.33 Output | 0.00052452 | 0.00052452 | 0.00052452 | 0.0 | 0.00 Modify | 0.059714 | 0.059714 | 0.059714 | 0.0 | 0.26 Other | | 1.472 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43404 ave 43404 max 43404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43404 Ave neighs/atom = 374.172 Neighbor list builds = 80 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 693957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 693957 -404.52971 -404.52971 262.77406 -557.94789 -4.9857249 1351.2558 -404.52971 0 694000 -404.53471 -404.53471 -31.434068 42.445584 -47.843448 -88.90434 -404.53471 0 694100 -404.53488 -404.53488 -13.136527 -22.951374 -15.226417 -1.2317905 -404.53488 0 694200 -404.53489 -404.53489 -0.12805109 -1.27296 1.4856525 -0.59684577 -404.53489 0 694300 -404.53489 -404.53489 2.5783633 0.75539005 2.9264564 4.0532435 -404.53489 0 694400 -404.53489 -404.53489 -0.26781976 -0.056997121 -0.20488049 -0.54158168 -404.53489 0 694500 -404.53489 -404.53489 0.022639532 0.023090158 0.15608328 -0.11125484 -404.53489 0 694600 -404.53489 -404.53489 0.014407554 0.0084023655 0.021891082 0.012929214 -404.53489 0 694700 -404.53489 -404.53489 -0.0027928533 -0.0073801412 -0.0047318248 0.0037334062 -404.53489 0 694800 -404.53489 -404.53489 -0.0013101448 -0.0035651955 0.00043257099 -0.00079780986 -404.53489 0 694900 -404.53489 -404.53489 -0.00058853741 -0.00040904366 -0.00052829433 -0.00082827422 -404.53489 0 695000 -404.53489 -404.53489 -0.00059312585 0.00079089399 -0.0014749349 -0.0010953366 -404.53489 0 695100 -404.53489 -404.53489 -9.6376272e-10 -4.7448084e-08 3.4604764e-08 9.9520322e-09 -404.53489 0 695200 -404.53489 -404.53489 1.3867959e-08 4.3671462e-09 2.7364067e-08 9.8726641e-09 -404.53489 0 695211 -404.53489 -404.53489 -6.7126728e-09 5.1768859e-08 -2.9691027e-08 -4.2215851e-08 -404.53489 0 Loop time of 25.9583 on 1 procs for 1254 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.529713387 -404.534892498 -404.534892498 Force two-norm initial, final = 1.3052 6.28913e-11 Force max component initial, final = 1.15423 4.42428e-11 Final line search alpha, max atom move = 1 4.42428e-11 Iterations, force evaluations = 1254 2508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.748 | 22.748 | 22.748 | 0.0 | 87.63 Neigh | 0.82748 | 0.82748 | 0.82748 | 0.0 | 3.19 Comm | 0.74282 | 0.74282 | 0.74282 | 0.0 | 2.86 Output | 0.00062513 | 0.00062513 | 0.00062513 | 0.0 | 0.00 Modify | 0.080346 | 0.080346 | 0.080346 | 0.0 | 0.31 Other | | 1.559 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 93 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 695211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 695211 -404.47484 -404.47484 112.82525 -9.3098946 -231.46528 579.25093 -404.47484 0 695300 -404.47574 -404.47574 -11.081765 -8.5270284 -29.598015 4.8797482 -404.47574 0 695400 -404.47575 -404.47575 1.766873 4.4521716 6.2634932 -5.4150457 -404.47575 0 695500 -404.47575 -404.47575 0.63170398 0.46037887 0.60735706 0.82737601 -404.47575 0 695600 -404.47575 -404.47575 0.010566952 0.11094945 -0.3574178 0.27816921 -404.47575 0 695700 -404.47575 -404.47575 0.21631251 0.28555313 0.03323708 0.33014731 -404.47575 0 695800 -404.47575 -404.47575 0.018442056 0.01522313 0.014989363 0.025113675 -404.47575 0 695900 -404.47575 -404.47575 -0.0002467442 -0.0002960565 -0.00029514673 -0.00014902936 -404.47575 0 696000 -404.47575 -404.47575 -1.3135925e-07 -1.246573e-07 -1.0029216e-07 -1.6912828e-07 -404.47575 0 696100 -404.47575 -404.47575 -2.0134422e-08 -2.8592537e-08 -2.1300923e-08 -1.0509808e-08 -404.47575 0 696127 -404.47575 -404.47575 -1.2569528e-08 -1.7082629e-08 -9.7002065e-09 -1.0925747e-08 -404.47575 0 Loop time of 19.0454 on 1 procs for 916 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.474836988 -404.475750029 -404.475750029 Force two-norm initial, final = 0.555332 2.44411e-11 Force max component initial, final = 0.494904 1.45966e-11 Final line search alpha, max atom move = 1 1.45966e-11 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.568 | 16.568 | 16.568 | 0.0 | 86.99 Neigh | 0.63688 | 0.63688 | 0.63688 | 0.0 | 3.34 Comm | 0.42921 | 0.42921 | 0.42921 | 0.0 | 2.25 Output | 0.04111 | 0.04111 | 0.04111 | 0.0 | 0.22 Modify | 0.0021498 | 0.0021498 | 0.0021498 | 0.0 | 0.01 Other | | 1.368 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43362 ave 43362 max 43362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43362 Ave neighs/atom = 373.81 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 : 696127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 696127 -404.32524 -404.32524 284.13066 -563.78199 -11.95868 1428.1326 -404.32524 0 696200 -404.33066 -404.33066 -44.208604 -48.86086 -17.56287 -66.202083 -404.33066 0 696300 -404.33078 -404.33078 -10.918629 -4.1159148 -13.776374 -14.863597 -404.33078 0 696400 -404.33078 -404.33078 -1.3422247 -5.0942538 -2.4588252 3.526405 -404.33078 0 696500 -404.33078 -404.33078 -0.32755546 -0.066482568 -0.82344629 -0.092737533 -404.33078 0 696600 -404.33078 -404.33078 -0.047711571 0.22338687 -0.063169476 -0.30335211 -404.33078 0 696700 -404.33078 -404.33078 -0.29742736 0.01080427 -0.24591213 -0.65717422 -404.33078 0 696800 -404.33078 -404.33078 -0.099156812 0.0096134071 0.012739845 -0.31982369 -404.33078 0 696900 -404.33078 -404.33078 -0.022671038 0.0046407455 0.0059335124 -0.078587373 -404.33078 0 697000 -404.33078 -404.33078 0.053204093 -0.0040189767 -0.0065581054 0.17018936 -404.33078 0 697100 -404.33078 -404.33078 0.19229113 0.15853836 0.15670854 0.26162648 -404.33078 0 697138 -404.33078 -404.33078 0.0081067809 0.010747849 0.010966354 0.0026061401 -404.33078 0 Loop time of 21.3589 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 = -404.325238542 -404.330784273 -404.330784273 Force two-norm initial, final = 1.37024 1.47722e-05 Force max component initial, final = 1.22031 9.37225e-06 Final line search alpha, max atom move = 1 9.37225e-06 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.313 | 18.313 | 18.313 | 0.0 | 85.74 Neigh | 1.166 | 1.166 | 1.166 | 0.0 | 5.46 Comm | 0.54431 | 0.54431 | 0.54431 | 0.0 | 2.55 Output | 0.00054216 | 0.00054216 | 0.00054216 | 0.0 | 0.00 Modify | 0.03897 | 0.03897 | 0.03897 | 0.0 | 0.18 Other | | 1.296 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 140 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 : 697138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 697138 -404.19134 -404.19134 268.52653 -551.26983 7.4605678 1349.3888 -404.19134 0 697200 -404.19598 -404.19598 -104.37643 -146.6339 -161.65353 -4.84187 -404.19598 0 697300 -404.19614 -404.19614 1.9764001 -3.4827808 9.7922447 -0.38026364 -404.19614 0 697400 -404.19615 -404.19615 -1.7297022 -1.946009 3.9588559 -7.2019534 -404.19615 0 697500 -404.19615 -404.19615 0.77637314 1.4414043 0.11934888 0.76836628 -404.19615 0 697600 -404.19615 -404.19615 -0.25299744 -1.2392068 -0.85050286 1.3307173 -404.19615 0 697700 -404.19615 -404.19615 -0.18192245 -0.30789358 -0.27823433 0.040360549 -404.19615 0 697800 -404.19615 -404.19615 -0.21668298 -0.33058013 -0.3657653 0.046296477 -404.19615 0 697900 -404.19615 -404.19615 -0.0064952865 -0.25701125 -0.24707437 0.48459976 -404.19615 0 698000 -404.19615 -404.19615 -0.01455044 -0.0088452031 -0.011244945 -0.023561171 -404.19615 0 698026 -404.19615 -404.19615 0.013722636 -0.016127612 -0.00044403211 0.057739552 -404.19615 0 Loop time of 18.6114 on 1 procs for 888 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.19133893 -404.196150725 -404.196150725 Force two-norm initial, final = 1.29914 5.32276e-05 Force max component initial, final = 1.15334 4.93433e-05 Final line search alpha, max atom move = 1 4.93433e-05 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.045 | 16.045 | 16.045 | 0.0 | 86.21 Neigh | 0.75539 | 0.75539 | 0.75539 | 0.0 | 4.06 Comm | 0.3958 | 0.3958 | 0.3958 | 0.0 | 2.13 Output | 0.00046968 | 0.00046968 | 0.00046968 | 0.0 | 0.00 Modify | 0.042817 | 0.042817 | 0.042817 | 0.0 | 0.23 Other | | 1.372 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 Neighbor list builds = 91 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 : 698026 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698026 -404.07328 -404.07328 238.90619 -501.98481 11.9764 1206.727 -404.07328 0 698100 -404.07693 -404.07693 -7.9643255 32.67284 -26.597441 -29.968375 -404.07693 0 698200 -404.07703 -404.07703 -4.4455967 -0.84798933 -2.3978628 -10.090938 -404.07703 0 698300 -404.07703 -404.07703 -4.1774273 0.92834814 -1.8368229 -11.623807 -404.07703 0 698400 -404.07704 -404.07704 -5.7268742 -8.5192163 -7.0880892 -1.5733171 -404.07704 0 698500 -404.07704 -404.07704 -0.96063649 -2.5619163 0.36387614 -0.68386925 -404.07704 0 698600 -404.07704 -404.07704 0.28086579 0.14647965 0.017145821 0.67897191 -404.07704 0 698700 -404.07704 -404.07704 0.03943266 0.08252784 0.080131252 -0.044361111 -404.07704 0 698800 -404.07704 -404.07704 -0.0011879535 -0.00098426702 0.0041562728 -0.0067358663 -404.07704 0 698900 -404.07704 -404.07704 -3.9829617e-08 -1.3425302e-07 -2.0020272e-07 2.1496689e-07 -404.07704 0 698960 -404.07704 -404.07704 -8.7770633e-09 -3.3944082e-09 6.3561722e-08 -8.6498504e-08 -404.07704 0 Loop time of 19.6742 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 = -404.073283349 -404.077037185 -404.077037185 Force two-norm initial, final = 1.1638 1.21245e-10 Force max component initial, final = 1.03167 7.3941e-11 Final line search alpha, max atom move = 1 7.3941e-11 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.015 | 17.015 | 17.015 | 0.0 | 86.49 Neigh | 1.0631 | 1.0631 | 1.0631 | 0.0 | 5.40 Comm | 0.55771 | 0.55771 | 0.55771 | 0.0 | 2.83 Output | 0.00044489 | 0.00044489 | 0.00044489 | 0.0 | 0.00 Modify | 0.0021574 | 0.0021574 | 0.0021574 | 0.0 | 0.01 Other | | 1.035 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 122 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 : 698960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 698960 -403.97485 -403.97485 203.41042 -426.68778 18.923857 1017.9952 -403.97485 0 699000 -403.97732 -403.97732 -55.488988 -24.121052 -64.299543 -78.04637 -403.97732 0 699100 -403.97748 -403.97748 9.7824579 15.426652 8.0543848 5.8663365 -403.97748 0 699200 -403.97748 -403.97748 0.25152102 1.9808572 0.49530966 -1.7216038 -403.97748 0 699300 -403.97748 -403.97748 -1.6221267 -3.96968 -3.0245289 2.1278287 -403.97748 0 699400 -403.97748 -403.97748 0.68391202 1.822372 1.1063779 -0.87701381 -403.97748 0 699500 -403.97748 -403.97748 0.21704647 -0.15295853 0.49575059 0.30834735 -403.97748 0 699600 -403.97748 -403.97748 0.0014963094 -0.05578159 0.014492473 0.045778045 -403.97748 0 699700 -403.97748 -403.97748 0.12644269 0.092665523 0.032258199 0.25440436 -403.97748 0 699800 -403.97748 -403.97748 -0.0021267412 -0.0018655911 -0.0019680052 -0.0025466274 -403.97748 0 699900 -403.97748 -403.97748 -3.0159722e-05 -4.2697265e-05 -2.2675007e-05 -2.5106895e-05 -403.97748 0 699971 -403.97748 -403.97748 3.2249898e-08 -1.417579e-07 9.0730496e-08 1.4777709e-07 -403.97748 0 Loop time of 20.9508 on 1 procs for 1011 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.974851357 -403.977479823 -403.977479823 Force two-norm initial, final = 0.982335 3.15887e-10 Force max component initial, final = 0.870522 1.26357e-10 Final line search alpha, max atom move = 1 1.26357e-10 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.364 | 18.364 | 18.364 | 0.0 | 87.65 Neigh | 0.75975 | 0.75975 | 0.75975 | 0.0 | 3.63 Comm | 0.71615 | 0.71615 | 0.71615 | 0.0 | 3.42 Output | 0.00047851 | 0.00047851 | 0.00047851 | 0.0 | 0.00 Modify | 0.043011 | 0.043011 | 0.043011 | 0.0 | 0.21 Other | | 1.067 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 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 : 699971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 699971 -403.89878 -403.89878 161.42954 -334.08807 20.70082 797.67586 -403.89878 0 700000 -403.90025 -403.90025 15.440247 69.861858 -78.72223 55.181112 -403.90025 0 700100 -403.90037 -403.90037 1.0988164 16.152068 -0.28362317 -12.571996 -403.90037 0 700200 -403.90037 -403.90037 -2.4913021 -1.4555474 -3.3014454 -2.7169136 -403.90037 0 700300 -403.90037 -403.90037 0.083720121 0.51693487 0.33976794 -0.60554246 -403.90037 0 700400 -403.90037 -403.90037 0.47173167 -0.26845061 0.1492772 1.5343684 -403.90037 0 700500 -403.90037 -403.90037 0.061734847 0.10142108 0.057072637 0.02671082 -403.90037 0 700600 -403.90037 -403.90037 0.0035526652 0.0404745 -0.17260302 0.14278651 -403.90037 0 700700 -403.90037 -403.90037 -0.019295191 -0.023199239 -0.020052257 -0.014634078 -403.90037 0 700800 -403.90037 -403.90037 0.0057999154 -0.010054174 0.01285981 0.01459411 -403.90037 0 700900 -403.90037 -403.90037 -0.012949509 -0.0039540456 -0.019173636 -0.015720847 -403.90037 0 701000 -403.90037 -403.90037 0.0043804119 0.0046495916 0.0075064003 0.00098524386 -403.90037 0 701100 -403.90037 -403.90037 -7.3387888e-05 -0.00011641893 -0.00010306277 -6.8196514e-07 -403.90037 0 701200 -403.90037 -403.90037 -6.0218471e-08 -3.0950908e-08 -7.0068843e-08 -7.9635662e-08 -403.90037 0 701222 -403.90037 -403.90037 -1.1186635e-07 -1.0638626e-07 -1.4873004e-07 -8.0482752e-08 -403.90037 0 Loop time of 25.85 on 1 procs for 1251 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.898780092 -403.900374537 -403.900374537 Force two-norm initial, final = 0.769167 1.87928e-10 Force max component initial, final = 0.68225 1.27221e-10 Final line search alpha, max atom move = 1 1.27221e-10 Iterations, force evaluations = 1251 2502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.837 | 22.837 | 22.837 | 0.0 | 88.34 Neigh | 0.89359 | 0.89359 | 0.89359 | 0.0 | 3.46 Comm | 0.52381 | 0.52381 | 0.52381 | 0.0 | 2.03 Output | 0.00064254 | 0.00064254 | 0.00064254 | 0.0 | 0.00 Modify | 0.0027821 | 0.0027821 | 0.0027821 | 0.0 | 0.01 Other | | 1.592 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 Neighbor list builds = 114 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 : 701222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701222 -403.84676 -403.84676 106.50878 -231.51209 10.866096 540.17233 -403.84676 0 701300 -403.8475 -403.8475 -2.5872358 -9.2892859 -3.0771575 4.604736 -403.8475 0 701400 -403.8475 -403.8475 1.187206 -0.30516063 0.85474062 3.012038 -403.8475 0 701500 -403.8475 -403.8475 0.025243471 0.25398079 0.51404048 -0.69229086 -403.8475 0 701600 -403.8475 -403.8475 0.11240258 -0.99088044 0.15781683 1.1702714 -403.8475 0 701700 -403.8475 -403.8475 -0.030641376 0.024830029 -0.15696058 0.040206425 -403.8475 0 701800 -403.8475 -403.8475 -0.013957743 0.0024607608 -0.026620952 -0.017713036 -403.8475 0 701862 -403.8475 -403.8475 -0.0075639797 -0.0082284749 -0.024503972 0.010040508 -403.8475 0 Loop time of 13.1854 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 = -403.846758023 -403.847502262 -403.847502262 Force two-norm initial, final = 0.523026 2.54654e-05 Force max component initial, final = 0.462085 2.09631e-05 Final line search alpha, max atom move = 1 2.09631e-05 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.595 | 11.595 | 11.595 | 0.0 | 87.94 Neigh | 0.32113 | 0.32113 | 0.32113 | 0.0 | 2.44 Comm | 0.35452 | 0.35452 | 0.35452 | 0.0 | 2.69 Output | 0.00031543 | 0.00031543 | 0.00031543 | 0.0 | 0.00 Modify | 0.0014641 | 0.0014641 | 0.0014641 | 0.0 | 0.01 Other | | 0.9126 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 Neighbor list builds = 46 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 701862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 701862 -403.81978 -403.81978 73.973759 -105.69423 15.004403 312.6111 -403.81978 0 701900 -403.81999 -403.81999 2.8914007 6.8833991 1.7113603 0.079442554 -403.81999 0 702000 -403.82001 -403.82001 0.8461085 2.1342888 1.4803999 -1.0763632 -403.82001 0 702100 -403.82001 -403.82001 -0.80106527 -1.2091208 -1.8777399 0.68366483 -403.82001 0 702200 -403.82001 -403.82001 0.04481577 0.046540488 -0.018568866 0.10647569 -403.82001 0 702300 -403.82001 -403.82001 0.009368897 0.28348119 0.19002266 -0.44539717 -403.82001 0 702400 -403.82001 -403.82001 0.016225931 0.015574155 -0.0021892388 0.035292877 -403.82001 0 702500 -403.82001 -403.82001 0.013222984 0.040293946 -0.0087155753 0.0080905807 -403.82001 0 702600 -403.82001 -403.82001 -0.00092995261 -0.0024999316 0.0022200567 -0.0025099829 -403.82001 0 702700 -403.82001 -403.82001 9.4771156e-08 1.3195684e-07 7.9544033e-08 7.2812597e-08 -403.82001 0 702744 -403.82001 -403.82001 -5.4457297e-09 -4.05694e-09 -1.7865589e-09 -1.049369e-08 -403.82001 0 Loop time of 18.0449 on 1 procs for 882 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.81977765 -403.820006098 -403.820006098 Force two-norm initial, final = 0.292966 1.9402e-11 Force max component initial, final = 0.267448 8.97749e-12 Final line search alpha, max atom move = 1 8.97749e-12 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.084 | 16.084 | 16.084 | 0.0 | 89.13 Neigh | 0.47526 | 0.47526 | 0.47526 | 0.0 | 2.63 Comm | 0.41034 | 0.41034 | 0.41034 | 0.0 | 2.27 Output | 0.0004189 | 0.0004189 | 0.0004189 | 0.0 | 0.00 Modify | 0.0019925 | 0.0019925 | 0.0019925 | 0.0 | 0.01 Other | | 1.073 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 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 : 702744 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 702744 -403.81837 -403.81837 3.8893196 -3.2357157 -0.68029023 15.583965 -403.81837 0 702800 -403.81838 -403.81838 2.5448815 4.3097027 -0.11345813 3.4383998 -403.81838 0 702900 -403.81838 -403.81838 -0.33613077 -1.4138587 -0.34480458 0.75027099 -403.81838 0 703000 -403.81838 -403.81838 -0.10575429 -0.43946784 0.060580188 0.061624775 -403.81838 0 703100 -403.81838 -403.81838 0.0092411145 -0.012604158 0.028209033 0.012118468 -403.81838 0 703200 -403.81838 -403.81838 -0.0025367703 -0.020681156 0.006553787 0.0065170583 -403.81838 0 703300 -403.81838 -403.81838 -0.00048489588 -1.3901958e-05 -0.0016090993 0.00016831359 -403.81838 0 703400 -403.81838 -403.81838 -0.000826344 -0.00047111047 -0.0011393339 -0.00086858761 -403.81838 0 703500 -403.81838 -403.81838 -3.7003162e-07 -4.3045431e-07 -5.9970579e-06 5.3174173e-06 -403.81838 0 703600 -403.81838 -403.81838 1.3126036e-09 -4.9792958e-08 3.875122e-08 1.4979549e-08 -403.81838 0 703700 -403.81838 -403.81838 2.3361105e-09 -4.8565151e-09 3.9804754e-09 7.884371e-09 -403.81838 0 703708 -403.81838 -403.81838 -1.7627487e-09 -1.6385972e-09 -4.6462811e-09 9.9663214e-10 -403.81838 0 Loop time of 19.2797 on 1 procs for 964 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.81836722 -403.818381729 -403.818381729 Force two-norm initial, final = 0.0242065 4.83708e-12 Force max component initial, final = 0.0133334 3.97531e-12 Final line search alpha, max atom move = 1 3.97531e-12 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.493 | 17.493 | 17.493 | 0.0 | 90.73 Neigh | 0.046368 | 0.046368 | 0.046368 | 0.0 | 0.24 Comm | 0.42049 | 0.42049 | 0.42049 | 0.0 | 2.18 Output | 0.00047994 | 0.00047994 | 0.00047994 | 0.0 | 0.00 Modify | 0.0021815 | 0.0021815 | 0.0021815 | 0.0 | 0.01 Other | | 1.317 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43300 ave 43300 max 43300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43300 Ave neighs/atom = 373.276 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 : 703708 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 703708 -403.84256 -403.84256 -35.260181 118.32528 -5.3054454 -218.80038 -403.84256 0 703800 -403.84272 -403.84272 -1.8297734 -7.627013 0.29323352 1.8444592 -403.84272 0 703900 -403.84272 -403.84272 -0.86187027 -1.022752 -0.36334441 -1.1995144 -403.84272 0 704000 -403.84272 -403.84272 -0.52004919 -0.92984844 0.097610802 -0.72790993 -403.84272 0 704100 -403.84272 -403.84272 0.22936234 0.36507926 0.5062186 -0.18321084 -403.84272 0 704200 -403.84272 -403.84272 -0.035239651 -0.054516755 0.022113532 -0.073315729 -403.84272 0 704300 -403.84272 -403.84272 0.0048388 -0.0012334187 -0.0065054863 0.022255305 -403.84272 0 704400 -403.84272 -403.84272 0.001409835 0.010006084 0.004075115 -0.0098516935 -403.84272 0 704500 -403.84272 -403.84272 -1.5281177e-05 3.6048235e-06 -2.0282836e-05 -2.9165519e-05 -403.84272 0 704576 -403.84272 -403.84272 -9.7170965e-08 3.8688035e-08 8.831841e-08 -4.1851934e-07 -403.84272 0 Loop time of 17.7332 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 = -403.842562349 -403.842721058 -403.842721058 Force two-norm initial, final = 0.223272 5.09912e-10 Force max component initial, final = 0.187204 3.58089e-10 Final line search alpha, max atom move = 1 3.58089e-10 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.728 | 15.728 | 15.728 | 0.0 | 88.69 Neigh | 0.41438 | 0.41438 | 0.41438 | 0.0 | 2.34 Comm | 0.43026 | 0.43026 | 0.43026 | 0.0 | 2.43 Output | 0.00038075 | 0.00038075 | 0.00038075 | 0.0 | 0.00 Modify | 0.0019953 | 0.0019953 | 0.0019953 | 0.0 | 0.01 Other | | 1.158 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43316 ave 43316 max 43316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43316 Ave neighs/atom = 373.414 Neighbor list builds = 48 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 704576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 704576 -403.89196 -403.89196 -103.66729 204.71878 -11.674977 -504.04567 -403.89196 0 704600 -403.89255 -403.89255 -9.2072212 -39.168872 -22.025848 33.573056 -403.89255 0 704700 -403.89261 -403.89261 2.1179191 2.2962832 1.7998627 2.2576113 -403.89261 0 704800 -403.89262 -403.89262 3.723376 6.0338411 -1.7096326 6.8459195 -403.89262 0 704900 -403.89262 -403.89262 0.84585127 2.7559697 -1.7812134 1.5627975 -403.89262 0 705000 -403.89262 -403.89262 1.231118 1.3386754 1.7240878 0.63059078 -403.89262 0 705100 -403.89262 -403.89262 0.40796227 0.046047364 0.1498592 1.0279803 -403.89262 0 705200 -403.89262 -403.89262 0.068595 0.12973011 0.028653429 0.04740146 -403.89262 0 705300 -403.89262 -403.89262 -0.014337201 -0.014193514 -0.047683171 0.018865082 -403.89262 0 705400 -403.89262 -403.89262 -0.00089275559 -0.0025637781 -0.0004230084 0.00030851975 -403.89262 0 705402 -403.89262 -403.89262 -0.0051341046 -0.0030597147 -0.0072311521 -0.0051114469 -403.89262 0 Loop time of 17.8809 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 = -403.891956334 -403.892619109 -403.892619109 Force two-norm initial, final = 0.484257 9.41719e-06 Force max component initial, final = 0.43124 6.18625e-06 Final line search alpha, max atom move = 1 6.18625e-06 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.049 | 15.049 | 15.049 | 0.0 | 84.16 Neigh | 1.1984 | 1.1984 | 1.1984 | 0.0 | 6.70 Comm | 0.49497 | 0.49497 | 0.49497 | 0.0 | 2.77 Output | 0.00043154 | 0.00043154 | 0.00043154 | 0.0 | 0.00 Modify | 0.0019746 | 0.0019746 | 0.0019746 | 0.0 | 0.01 Other | | 1.136 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43332 ave 43332 max 43332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43332 Ave neighs/atom = 373.552 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 : 705402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 705402 -403.96555 -403.96555 -141.35357 329.76334 -19.43877 -734.38528 -403.96555 0 705500 -403.96697 -403.96697 11.713682 8.6409381 30.265933 -3.7658246 -403.96697 0 705600 -403.96698 -403.96698 -1.6710037 0.25913655 1.9952006 -7.2673483 -403.96698 0 705700 -403.96699 -403.96699 2.5249548 3.8393412 1.5745801 2.1609431 -403.96699 0 705800 -403.96699 -403.96699 0.36818003 0.072378659 -0.08641058 1.118572 -403.96699 0 705900 -403.96699 -403.96699 -0.091934868 -0.34914385 0.087292218 -0.013952971 -403.96699 0 706000 -403.96699 -403.96699 -0.018961875 -0.015324483 -0.019153878 -0.022407265 -403.96699 0 706100 -403.96699 -403.96699 0.0022289535 0.00080089272 -0.0033573894 0.0092433571 -403.96699 0 706200 -403.96699 -403.96699 -7.0498636e-06 -4.6673469e-06 -2.169292e-06 -1.4312952e-05 -403.96699 0 706300 -403.96699 -403.96699 -2.2579959e-09 -7.3269885e-09 -2.497925e-09 3.0509258e-09 -403.96699 0 706355 -403.96699 -403.96699 -3.1971213e-09 -5.7085141e-09 -2.1416757e-09 -1.7411741e-09 -403.96699 0 Loop time of 19.89 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 = -403.965549776 -403.966986122 -403.966986122 Force two-norm initial, final = 0.715971 6.13059e-12 Force max component initial, final = 0.628245 4.8821e-12 Final line search alpha, max atom move = 1 4.8821e-12 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.27 | 17.27 | 17.27 | 0.0 | 86.83 Neigh | 0.64252 | 0.64252 | 0.64252 | 0.0 | 3.23 Comm | 0.5761 | 0.5761 | 0.5761 | 0.0 | 2.90 Output | 0.00044513 | 0.00044513 | 0.00044513 | 0.0 | 0.00 Modify | 0.042991 | 0.042991 | 0.042991 | 0.0 | 0.22 Other | | 1.358 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43348 ave 43348 max 43348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43348 Ave neighs/atom = 373.69 Neighbor list builds = 86 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 : 706355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 706355 -404.06164 -404.06164 -205.34829 381.64057 -19.253903 -978.43154 -404.06164 0 706400 -404.06395 -404.06395 -13.885986 -71.788164 -2.3917722 32.521977 -404.06395 0 706500 -404.0641 -404.0641 -6.3047924 -1.2567643 -17.594992 -0.062620777 -404.0641 0 706600 -404.06412 -404.06412 -5.2249862 -6.5337789 -3.7453192 -5.3958605 -404.06412 0 706700 -404.06412 -404.06412 0.47774634 -1.2193708 0.97649031 1.6761195 -404.06412 0 706800 -404.06412 -404.06412 0.91087105 1.0269061 1.0807069 0.62500014 -404.06412 0 706900 -404.06412 -404.06412 -2.3065019 -2.3788232 -2.3042918 -2.2363907 -404.06412 0 707000 -404.06412 -404.06412 2.2055595 2.8538136 2.0509846 1.7118802 -404.06412 0 707100 -404.06412 -404.06412 0.0078530975 -0.02360313 -0.0049013334 0.052063755 -404.06412 0 707200 -404.06412 -404.06412 0.0035617121 0.0072791546 -0.0059599774 0.0093659592 -404.06412 0 707300 -404.06412 -404.06412 0.0068731036 0.0069627482 0.0077106748 0.0059458879 -404.06412 0 707400 -404.06412 -404.06412 0.00065302455 -0.0010533023 0.0033083844 -0.00029600842 -404.06412 0 707500 -404.06412 -404.06412 -6.5068879e-08 4.6741082e-08 8.816589e-08 -3.3011361e-07 -404.06412 0 707551 -404.06412 -404.06412 4.6646563e-08 3.6688405e-08 4.8247242e-08 5.5004043e-08 -404.06412 0 Loop time of 25.508 on 1 procs for 1196 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.061638727 -404.06411988 -404.06411988 Force two-norm initial, final = 0.933462 9.96915e-11 Force max component initial, final = 0.836894 4.70514e-11 Final line search alpha, max atom move = 1 4.70514e-11 Iterations, force evaluations = 1196 2392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.62 | 21.62 | 21.62 | 0.0 | 84.76 Neigh | 1.5055 | 1.5055 | 1.5055 | 0.0 | 5.90 Comm | 0.68071 | 0.68071 | 0.68071 | 0.0 | 2.67 Output | 0.016927 | 0.016927 | 0.016927 | 0.0 | 0.07 Modify | 0.0027275 | 0.0027275 | 0.0027275 | 0.0 | 0.01 Other | | 1.682 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43320 ave 43320 max 43320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43320 Ave neighs/atom = 373.448 Neighbor list builds = 178 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 707551 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 707551 -404.17795 -404.17795 -224.03957 461.2831 -4.802875 -1128.5989 -404.17795 0 707600 -404.18131 -404.18131 8.4640859 15.205067 21.576937 -11.389746 -404.18131 0 707700 -404.18143 -404.18143 3.1463863 6.5726905 -2.8700988 5.7365672 -404.18143 0 707800 -404.18144 -404.18144 -1.3044689 -1.3225435 -0.84141182 -1.7494514 -404.18144 0 707900 -404.18144 -404.18144 0.59697925 1.6011348 -0.23554102 0.42534397 -404.18144 0 708000 -404.18144 -404.18144 0.19099963 0.5407149 0.42745082 -0.39516684 -404.18144 0 708100 -404.18144 -404.18144 0.12318864 0.027277937 0.52572315 -0.18343515 -404.18144 0 708200 -404.18144 -404.18144 -0.026330839 -0.076654056 -0.089423161 0.087084699 -404.18144 0 708300 -404.18144 -404.18144 0.051656773 0.035651904 0.035148058 0.084170357 -404.18144 0 708320 -404.18144 -404.18144 0.0060052929 0.0035075732 0.0034649608 0.011043345 -404.18144 0 Loop time of 16.4046 on 1 procs for 769 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.177954658 -404.181435809 -404.181435809 Force two-norm initial, final = 1.08535 1.15148e-05 Force max component initial, final = 0.965144 9.44513e-06 Final line search alpha, max atom move = 1 9.44513e-06 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.513 | 14.513 | 14.513 | 0.0 | 88.47 Neigh | 0.69863 | 0.69863 | 0.69863 | 0.0 | 4.26 Comm | 0.35052 | 0.35052 | 0.35052 | 0.0 | 2.14 Output | 0.00038266 | 0.00038266 | 0.00038266 | 0.0 | 0.00 Modify | 0.02211 | 0.02211 | 0.02211 | 0.0 | 0.13 Other | | 0.82 | | | 5.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43316 ave 43316 max 43316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43316 Ave neighs/atom = 373.414 Neighbor list builds = 103 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 : 708320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 708320 -404.31055 -404.31055 -255.69733 505.66703 4.8999713 -1277.659 -404.31055 0 708400 -404.31496 -404.31496 31.398134 99.926578 -16.095371 10.363196 -404.31496 0 708500 -404.31506 -404.31506 -6.3625626 1.1374121 -9.1997031 -11.025397 -404.31506 0 708600 -404.31506 -404.31506 -0.55511788 -0.35379463 4.0497301 -5.3612892 -404.31506 0 708700 -404.31506 -404.31506 0.66461738 -0.19577784 2.4947858 -0.30515579 -404.31506 0 708800 -404.31506 -404.31506 -0.0090491603 0.1189304 0.29870085 -0.44477873 -404.31506 0 708900 -404.31506 -404.31506 -0.010252349 0.22960319 0.0011665492 -0.26152678 -404.31506 0 709000 -404.31506 -404.31506 0.10776142 0.071704307 0.32165912 -0.070079151 -404.31506 0 709100 -404.31506 -404.31506 0.018923947 -0.012377836 -0.0127098 0.081859478 -404.31506 0 709200 -404.31506 -404.31506 -0.00097138895 0.030145129 0.029007822 -0.062067117 -404.31506 0 709300 -404.31506 -404.31506 0.018219119 -0.00627304 0.012518766 0.04841163 -404.31506 0 709400 -404.31506 -404.31506 0.0024902907 0.046187351 -0.025459966 -0.013256513 -404.31506 0 709500 -404.31506 -404.31506 0.00023002401 0.00036327302 0.00015308355 0.00017371546 -404.31506 0 709600 -404.31506 -404.31506 1.0320374e-06 5.8722324e-07 1.5809304e-06 9.2795857e-07 -404.31506 0 709693 -404.31506 -404.31506 1.6524181e-08 3.725366e-08 1.0211217e-08 2.1076657e-09 -404.31506 0 Loop time of 28.5558 on 1 procs for 1373 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.310546234 -404.315062965 -404.315062965 Force two-norm initial, final = 1.22315 3.42558e-11 Force max component initial, final = 1.09236 3.1835e-11 Final line search alpha, max atom move = 1 3.1835e-11 Iterations, force evaluations = 1373 2745 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.921 | 24.921 | 24.921 | 0.0 | 87.27 Neigh | 1.0005 | 1.0005 | 1.0005 | 0.0 | 3.50 Comm | 0.824 | 0.824 | 0.824 | 0.0 | 2.89 Output | 0.0006628 | 0.0006628 | 0.0006628 | 0.0 | 0.00 Modify | 0.003175 | 0.003175 | 0.003175 | 0.0 | 0.01 Other | | 1.807 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43332 ave 43332 max 43332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43332 Ave neighs/atom = 373.552 Neighbor list builds = 124 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 709693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 709693 -404.45438 -404.45438 -276.48666 518.31172 4.1754465 -1351.9471 -404.45438 0 709700 -404.45788 -404.45788 106.48618 -8.9937495 62.866671 265.58561 -404.45788 0 709800 -404.45956 -404.45956 -12.337568 5.7648128 -48.285552 5.508036 -404.45956 0 709900 -404.45962 -404.45962 -1.1677389 -0.01789636 0.24811643 -3.7334368 -404.45962 0 710000 -404.45963 -404.45963 0.12633007 -2.8268663 1.2487957 1.9570609 -404.45963 0 710100 -404.45963 -404.45963 -0.75697269 -1.267775 -0.15844255 -0.84470048 -404.45963 0 710200 -404.45963 -404.45963 -0.054897939 -0.36081557 -0.65236501 0.84848676 -404.45963 0 710300 -404.45963 -404.45963 0.54714022 0.22084364 0.35127473 1.0693023 -404.45963 0 710400 -404.45963 -404.45963 0.20323324 0.48920519 0.11758986 0.0029046688 -404.45963 0 710500 -404.45963 -404.45963 0.68409317 -0.20960808 1.1394251 1.1224625 -404.45963 0 710600 -404.45963 -404.45963 0.0078495003 0.01030354 0.050851747 -0.037606786 -404.45963 0 710601 -404.45963 -404.45963 -0.016937532 -0.031999427 -0.049530529 0.03071736 -404.45963 0 Loop time of 19.3092 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 = -404.4543775 -404.459629243 -404.459629243 Force two-norm initial, final = 1.29064 7.65532e-05 Force max component initial, final = 1.15557 4.23281e-05 Final line search alpha, max atom move = 1 4.23281e-05 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.741 | 16.741 | 16.741 | 0.0 | 86.70 Neigh | 0.87184 | 0.87184 | 0.87184 | 0.0 | 4.52 Comm | 0.52247 | 0.52247 | 0.52247 | 0.0 | 2.71 Output | 0.000489 | 0.000489 | 0.000489 | 0.0 | 0.00 Modify | 0.0021288 | 0.0021288 | 0.0021288 | 0.0 | 0.01 Other | | 1.172 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43388 ave 43388 max 43388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43388 Ave neighs/atom = 374.034 Neighbor list builds = 122 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 710601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 710601 -404.60319 -404.60319 -289.17176 488.9216 32.134838 -1388.5717 -404.60319 0 710700 -404.60869 -404.60869 20.994167 31.689177 -7.1805976 38.473921 -404.60869 0 710800 -404.60879 -404.60879 -5.5744625 -8.5197192 -6.5982887 -1.6053795 -404.60879 0 710900 -404.60879 -404.60879 -3.3727031 -3.2852498 -8.7713123 1.9384527 -404.60879 0 711000 -404.60879 -404.60879 0.72639623 -0.25095746 1.5407247 0.88942144 -404.60879 0 711100 -404.60879 -404.60879 -0.023553503 -0.038020986 -0.02701734 -0.005622183 -404.60879 0 711200 -404.60879 -404.60879 0.13180448 0.098245819 0.13680641 0.1603612 -404.60879 0 711300 -404.60879 -404.60879 -0.030622619 -0.045103932 0.019592387 -0.066356312 -404.60879 0 711400 -404.60879 -404.60879 -3.6371339e-06 1.5979266e-05 1.8742061e-05 -4.5632728e-05 -404.60879 0 711500 -404.60879 -404.60879 -1.2837156e-07 3.493753e-07 -1.0135168e-06 2.7902687e-07 -404.60879 0 711548 -404.60879 -404.60879 1.9603434e-08 1.0956419e-08 3.1848509e-08 1.6005374e-08 -404.60879 0 Loop time of 19.9702 on 1 procs for 947 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.603187511 -404.60878979 -404.60878979 Force two-norm initial, final = 1.31307 3.36716e-11 Force max component initial, final = 1.18655 2.72098e-11 Final line search alpha, max atom move = 1 2.72098e-11 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.504 | 17.504 | 17.504 | 0.0 | 87.65 Neigh | 0.75647 | 0.75647 | 0.75647 | 0.0 | 3.79 Comm | 0.60461 | 0.60461 | 0.60461 | 0.0 | 3.03 Output | 0.000422 | 0.000422 | 0.000422 | 0.0 | 0.00 Modify | 0.0021813 | 0.0021813 | 0.0021813 | 0.0 | 0.01 Other | | 1.102 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43392 ave 43392 max 43392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43392 Ave neighs/atom = 374.069 Neighbor list builds = 102 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 711548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 711548 -404.74894 -404.74894 -271.58708 452.40161 67.148477 -1334.3113 -404.74894 0 711600 -404.754 -404.754 56.63523 97.782679 30.439564 41.683447 -404.754 0 711700 -404.75428 -404.75428 -6.3001172 -6.8197507 8.9953155 -21.075916 -404.75428 0 711800 -404.75429 -404.75429 -3.9354168 -3.771047 -2.2105163 -5.8246871 -404.75429 0 711900 -404.75429 -404.75429 -0.24830372 -0.53487963 -0.57127436 0.36124282 -404.75429 0 712000 -404.75429 -404.75429 0.77067386 1.3004078 0.64726128 0.3643525 -404.75429 0 712100 -404.75429 -404.75429 -0.25310578 -0.83316529 -0.81555549 0.88940344 -404.75429 0 712200 -404.75429 -404.75429 0.0071116001 0.058910305 -0.059397655 0.021822151 -404.75429 0 712300 -404.75429 -404.75429 -0.0022724195 0.0036177237 -0.0089130597 -0.0015219225 -404.75429 0 712400 -404.75429 -404.75429 -0.00011475084 -0.00017793608 -0.00013427102 -3.2045413e-05 -404.75429 0 712500 -404.75429 -404.75429 2.1952511e-07 1.3031341e-07 4.2159805e-07 1.0666388e-07 -404.75429 0 712600 -404.75429 -404.75429 4.8070025e-09 -4.6784514e-09 4.35071e-09 1.4748749e-08 -404.75429 0 712619 -404.75429 -404.75429 3.6731784e-08 4.5396272e-08 2.8968229e-08 3.583085e-08 -404.75429 0 Loop time of 22.9713 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 = energy tolerance Energy initial, next-to-last, final = -404.748937929 -404.754294389 -404.754294389 Force two-norm initial, final = 1.25872 5.55677e-11 Force max component initial, final = 1.13989 3.87617e-11 Final line search alpha, max atom move = 1 3.87617e-11 Iterations, force evaluations = 1071 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.528 | 19.528 | 19.528 | 0.0 | 85.01 Neigh | 1.4062 | 1.4062 | 1.4062 | 0.0 | 6.12 Comm | 0.71519 | 0.71519 | 0.71519 | 0.0 | 3.11 Output | 0.00056195 | 0.00056195 | 0.00056195 | 0.0 | 0.00 Modify | 0.0024948 | 0.0024948 | 0.0024948 | 0.0 | 0.01 Other | | 1.319 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43416 ave 43416 max 43416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43416 Ave neighs/atom = 374.276 Neighbor list builds = 162 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 : 712619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 712619 -404.88226 -404.88226 -252.9107 342.02161 98.0655 -1198.8192 -404.88226 0 712700 -404.88662 -404.88662 -83.314347 -84.156965 -71.795499 -93.990575 -404.88662 0 712800 -404.88667 -404.88667 -2.099238 -4.6495348 3.4940504 -5.1422296 -404.88667 0 712900 -404.88667 -404.88667 3.1792732 6.6802362 8.9880055 -6.1304221 -404.88667 0 713000 -404.88667 -404.88667 -0.30818832 -0.51755171 -0.50080424 0.093790984 -404.88667 0 713100 -404.88667 -404.88667 -0.029275 -0.11868283 -0.016160228 0.047018062 -404.88667 0 713200 -404.88667 -404.88667 -0.024324539 -0.026789925 -0.043014395 -0.003169297 -404.88667 0 713300 -404.88667 -404.88667 -0.00023080351 -0.0033259923 -0.003290614 0.0059241958 -404.88667 0 713400 -404.88667 -404.88667 -2.8729283e-07 -3.198423e-07 -2.7783012e-07 -2.6420607e-07 -404.88667 0 713500 -404.88667 -404.88667 1.9471026e-08 -1.9649782e-08 5.8280149e-08 1.9782712e-08 -404.88667 0 713600 -404.88667 -404.88667 1.1421325e-08 -7.4765983e-09 2.434161e-08 1.7398963e-08 -404.88667 0 713616 -404.88667 -404.88667 2.5822485e-09 -7.368718e-09 1.9876227e-08 -4.7607636e-09 -404.88667 0 Loop time of 20.8801 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 = -404.882260493 -404.886672205 -404.886672205 Force two-norm initial, final = 1.1181 1.91275e-11 Force max component initial, final = 1.02388 1.69725e-11 Final line search alpha, max atom move = 1 1.69725e-11 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.397 | 18.397 | 18.397 | 0.0 | 88.11 Neigh | 0.79324 | 0.79324 | 0.79324 | 0.0 | 3.80 Comm | 0.52169 | 0.52169 | 0.52169 | 0.0 | 2.50 Output | 0.00051069 | 0.00051069 | 0.00051069 | 0.0 | 0.00 Modify | 0.0022688 | 0.0022688 | 0.0022688 | 0.0 | 0.01 Other | | 1.165 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43412 ave 43412 max 43412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43412 Ave neighs/atom = 374.241 Neighbor list builds = 94 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 713616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 713616 -404.9931 -404.9931 -207.72451 202.05126 150.07816 -975.30296 -404.9931 0 713700 -404.99603 -404.99603 23.977613 74.353824 -13.292427 10.871442 -404.99603 0 713800 -404.99609 -404.99609 -6.7382673 -20.222975 2.6458125 -2.6376393 -404.99609 0 713900 -404.9961 -404.9961 0.1795873 2.4409786 2.3302115 -4.2324283 -404.9961 0 714000 -404.9961 -404.9961 -1.3438705 -3.1992499 -1.0519298 0.21956817 -404.9961 0 714100 -404.9961 -404.9961 0.36005871 0.72921187 0.72226856 -0.37130431 -404.9961 0 714200 -404.9961 -404.9961 0.15730872 0.23131439 0.27044949 -0.029837726 -404.9961 0 714300 -404.9961 -404.9961 0.055917327 0.58818767 -0.36694118 -0.053494501 -404.9961 0 714400 -404.9961 -404.9961 0.016632972 0.024368757 -0.011597983 0.037128143 -404.9961 0 714500 -404.9961 -404.9961 -0.00088128554 -0.0014604585 -0.00046720869 -0.00071618941 -404.9961 0 714600 -404.9961 -404.9961 3.4003391e-05 4.0959285e-05 -2.9695671e-06 6.4020454e-05 -404.9961 0 714700 -404.9961 -404.9961 -5.5182462e-07 5.3212873e-07 -2.7149838e-08 -2.1604527e-06 -404.9961 0 714761 -404.9961 -404.9961 2.9676733e-08 4.4427773e-08 2.3389708e-08 2.121272e-08 -404.9961 0 Loop time of 23.8405 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 = -404.993098072 -404.996096442 -404.996096442 Force two-norm initial, final = 0.902627 4.79863e-11 Force max component initial, final = 0.832797 3.7924e-11 Final line search alpha, max atom move = 1 3.7924e-11 Iterations, force evaluations = 1145 2290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.827 | 20.827 | 20.827 | 0.0 | 87.36 Neigh | 0.60743 | 0.60743 | 0.60743 | 0.0 | 2.55 Comm | 0.67211 | 0.67211 | 0.67211 | 0.0 | 2.82 Output | 0.00052309 | 0.00052309 | 0.00052309 | 0.0 | 0.00 Modify | 0.0026219 | 0.0026219 | 0.0026219 | 0.0 | 0.01 Other | | 1.731 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43412 ave 43412 max 43412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43412 Ave neighs/atom = 374.241 Neighbor list builds = 84 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 714761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 714761 -405.07267 -405.07267 -148.02605 52.084051 206.37875 -702.54095 -405.07267 0 714800 -405.07411 -405.07411 -4.9298091 -64.709121 37.897058 12.022636 -405.07411 0 714900 -405.07422 -405.07422 1.2673291 6.257752 -3.6557935 1.2000288 -405.07422 0 715000 -405.07422 -405.07422 -1.9598611 -0.41175915 -2.2939906 -3.1738335 -405.07422 0 715100 -405.07422 -405.07422 -0.28968986 0.056156258 -0.36621011 -0.55901574 -405.07422 0 715200 -405.07422 -405.07422 0.033167367 0.01495362 0.066734574 0.017813908 -405.07422 0 715300 -405.07422 -405.07422 0.00017530331 0.00037119084 0.00021602242 -6.1303341e-05 -405.07422 0 715394 -405.07422 -405.07422 1.1938073e-06 5.6567259e-07 2.5223797e-06 4.933697e-07 -405.07422 0 Loop time of 13.5919 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 = -405.072673521 -405.074223081 -405.074223081 Force two-norm initial, final = 0.656794 3.75846e-09 Force max component initial, final = 0.599784 2.15303e-09 Final line search alpha, max atom move = 1 2.15303e-09 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.739 | 11.739 | 11.739 | 0.0 | 86.37 Neigh | 0.74003 | 0.74003 | 0.74003 | 0.0 | 5.44 Comm | 0.42412 | 0.42412 | 0.42412 | 0.0 | 3.12 Output | 0.00028419 | 0.00028419 | 0.00028419 | 0.0 | 0.00 Modify | 0.0014482 | 0.0014482 | 0.0014482 | 0.0 | 0.01 Other | | 0.6868 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43432 ave 43432 max 43432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43432 Ave neighs/atom = 374.414 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 : 715394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 715394 -405.11495 -405.11495 -83.826576 -136.11682 259.09568 -374.45859 -405.11495 0 715400 -405.11525 -405.11525 -99.864545 -69.193717 -103.83038 -126.56953 -405.11525 0 715500 -405.11542 -405.11542 -3.4285033 -7.9213253 8.6165563 -10.980741 -405.11542 0 715600 -405.11542 -405.11542 1.2392698 2.4259277 -2.4164541 3.708336 -405.11542 0 715700 -405.11542 -405.11542 0.19596148 -2.0444798 -0.53023364 3.1625979 -405.11542 0 715800 -405.11542 -405.11542 0.44352026 1.9647872 -1.2878436 0.65361716 -405.11542 0 715900 -405.11542 -405.11542 0.11232635 0.74214738 0.06632926 -0.47149759 -405.11542 0 716000 -405.11542 -405.11542 0.0024508623 -0.00061394866 0.0093963989 -0.0014298635 -405.11542 0 716100 -405.11542 -405.11542 0.00022173022 0.00015622716 0.00026697303 0.00024199047 -405.11542 0 716200 -405.11542 -405.11542 -9.6317279e-09 1.3180317e-06 8.8942367e-07 -2.2363505e-06 -405.11542 0 716300 -405.11542 -405.11542 5.2387384e-09 -3.4515558e-09 1.5596316e-08 3.5714549e-09 -405.11542 0 716400 -405.11542 -405.11542 -8.9019096e-09 -2.4784714e-08 -1.1537787e-08 9.6167717e-09 -405.11542 0 716500 -405.11542 -405.11542 2.0495977e-08 1.6177645e-08 3.2761081e-08 1.2549207e-08 -405.11542 0 716597 -405.11542 -405.11542 -4.2403041e-09 5.6861698e-10 -3.1772411e-09 -1.0112288e-08 -405.11542 0 Loop time of 24.8695 on 1 procs for 1203 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.114950785 -405.115420966 -405.115420966 Force two-norm initial, final = 0.419419 1.09433e-11 Force max component initial, final = 0.319651 8.63276e-12 Final line search alpha, max atom move = 1 8.63276e-12 Iterations, force evaluations = 1203 2406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.235 | 22.235 | 22.235 | 0.0 | 89.40 Neigh | 0.59933 | 0.59933 | 0.59933 | 0.0 | 2.41 Comm | 0.59338 | 0.59338 | 0.59338 | 0.0 | 2.39 Output | 0.00058889 | 0.00058889 | 0.00058889 | 0.0 | 0.00 Modify | 0.02314 | 0.02314 | 0.02314 | 0.0 | 0.09 Other | | 1.419 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43406 ave 43406 max 43406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43406 Ave neighs/atom = 374.19 Neighbor list builds = 72 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 716597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 716597 -405.11847 -405.11847 -4.7098337 -317.13919 325.04886 -22.039171 -405.11847 0 716600 -405.11852 -405.11852 36.95605 32.054533 55.099148 23.714469 -405.11852 0 716700 -405.11854 -405.11854 -0.93523681 -0.065638935 -4.5898799 1.8498083 -405.11854 0 716800 -405.11854 -405.11854 -4.5533469 -3.7919814 -3.1626775 -6.7053818 -405.11854 0 716900 -405.11855 -405.11855 1.2710526 0.65748796 0.79191627 2.3637534 -405.11855 0 717000 -405.11855 -405.11855 -0.5406271 -0.4375409 -0.61981802 -0.56452238 -405.11855 0 717100 -405.11855 -405.11855 0.099488464 0.0034189514 0.11843666 0.17660978 -405.11855 0 717200 -405.11855 -405.11855 -0.021063212 -0.042163299 -0.045440447 0.024414109 -405.11855 0 717300 -405.11855 -405.11855 0.023567143 -0.034909632 -0.039975562 0.14558662 -405.11855 0 717400 -405.11855 -405.11855 -0.011241928 -0.012765029 -0.02556702 0.0046062631 -405.11855 0 717483 -405.11855 -405.11855 0.0006029377 0.0025904522 -0.00067211065 -0.00010952846 -405.11855 0 Loop time of 17.9426 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 = -405.118467483 -405.118545572 -405.118545572 Force two-norm initial, final = 0.389085 2.5757e-06 Force max component initial, final = 0.277455 2.21153e-06 Final line search alpha, max atom move = 1 2.21153e-06 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.095 | 16.095 | 16.095 | 0.0 | 89.70 Neigh | 0.10668 | 0.10668 | 0.10668 | 0.0 | 0.59 Comm | 0.378 | 0.378 | 0.378 | 0.0 | 2.11 Output | 0.00046277 | 0.00046277 | 0.00046277 | 0.0 | 0.00 Modify | 0.0019369 | 0.0019369 | 0.0019369 | 0.0 | 0.01 Other | | 1.36 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43414 ave 43414 max 43414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43414 Ave neighs/atom = 374.259 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 : 717483 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717483 -405.08631 -405.08631 57.998612 -433.22649 344.13988 263.08244 -405.08631 0 717500 -405.08663 -405.08663 -21.213676 -16.484302 -5.7899467 -41.366779 -405.08663 0 717600 -405.08667 -405.08667 0.5696614 3.4464667 -13.628828 11.891345 -405.08667 0 717700 -405.08667 -405.08667 -1.4339257 3.6845997 -4.614591 -3.3717858 -405.08667 0 717800 -405.08667 -405.08667 0.021305639 0.28358521 0.55780862 -0.77747691 -405.08667 0 717900 -405.08667 -405.08667 0.099703868 0.13244848 0.073481717 0.093181407 -405.08667 0 717994 -405.08667 -405.08667 0.033506944 0.099297251 -0.045020898 0.046244478 -405.08667 0 Loop time of 10.7582 on 1 procs for 511 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.086312122 -405.086674173 -405.086674173 Force two-norm initial, final = 0.530174 0.000115514 Force max component initial, final = 0.369792 8.47832e-05 Final line search alpha, max atom move = 1 8.47832e-05 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3468 | 9.3468 | 9.3468 | 0.0 | 86.88 Neigh | 0.43027 | 0.43027 | 0.43027 | 0.0 | 4.00 Comm | 0.34044 | 0.34044 | 0.34044 | 0.0 | 3.16 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.00 Modify | 0.0011697 | 0.0011697 | 0.0011697 | 0.0 | 0.01 Other | | 0.6393 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43379 ave 43379 max 43379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43379 Ave neighs/atom = 373.957 Neighbor list builds = 54 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 717994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 717994 -405.02577 -405.02577 108.69267 -555.96425 360.91098 521.13129 -405.02577 0 718000 -405.02648 -405.02648 45.144915 103.89489 -48.311223 79.85108 -405.02648 0 718100 -405.02682 -405.02682 21.654159 23.989996 -4.2728875 45.245368 -405.02682 0 718200 -405.02682 -405.02682 1.6773606 -1.5002001 0.052191135 6.4800908 -405.02682 0 718300 -405.02682 -405.02682 -0.1687221 -0.09994943 0.1993543 -0.60557115 -405.02682 0 718400 -405.02682 -405.02682 -0.16032049 -0.19524909 -0.21256564 -0.073146749 -405.02682 0 718500 -405.02682 -405.02682 0.0046879343 0.0039173241 0.0033752351 0.0067712437 -405.02682 0 718600 -405.02682 -405.02682 2.4750668e-07 -2.8790627e-06 2.5263865e-06 1.0951963e-06 -405.02682 0 718700 -405.02682 -405.02682 -6.3216745e-09 -5.3206213e-09 -7.626346e-09 -6.0180561e-09 -405.02682 0 718769 -405.02682 -405.02682 -1.5014214e-10 2.0537017e-09 2.3704326e-09 -4.8745607e-09 -405.02682 0 Loop time of 16.2499 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 = -405.025774906 -405.026824612 -405.026824612 Force two-norm initial, final = 0.736893 7.79368e-12 Force max component initial, final = 0.474583 4.16062e-12 Final line search alpha, max atom move = 1 4.16062e-12 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.507 | 14.507 | 14.507 | 0.0 | 89.28 Neigh | 0.66365 | 0.66365 | 0.66365 | 0.0 | 4.08 Comm | 0.33913 | 0.33913 | 0.33913 | 0.0 | 2.09 Output | 0.00037909 | 0.00037909 | 0.00037909 | 0.0 | 0.00 Modify | 0.022207 | 0.022207 | 0.022207 | 0.0 | 0.14 Other | | 0.7171 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43379 ave 43379 max 43379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43379 Ave neighs/atom = 373.957 Neighbor list builds = 74 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 718769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 718769 -404.94627 -404.94627 149.33542 -631.83782 364.18464 715.65945 -404.94627 0 718800 -404.94786 -404.94786 -14.844081 -18.064806 -6.2909127 -20.176524 -404.94786 0 718900 -404.94801 -404.94801 -7.1494428 -18.805264 0.21649149 -2.8595557 -404.94801 0 719000 -404.94802 -404.94802 -1.3692025 -2.7641341 -0.45510209 -0.88837119 -404.94802 0 719100 -404.94802 -404.94802 -0.61247338 -0.64724327 -2.3127143 1.1225374 -404.94802 0 719200 -404.94802 -404.94802 0.76574858 0.97658229 0.64482601 0.67583744 -404.94802 0 719300 -404.94802 -404.94802 0.53630737 0.52346654 0.5764143 0.50904128 -404.94802 0 719400 -404.94802 -404.94802 0.0093205631 -0.054612783 -0.0041327293 0.086707201 -404.94802 0 719444 -404.94802 -404.94802 -0.027476687 0.036113929 -0.081932933 -0.036611056 -404.94802 0 Loop time of 14.2946 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 = -404.946265141 -404.948019914 -404.948019914 Force two-norm initial, final = 0.896612 8.35039e-05 Force max component initial, final = 0.610959 6.9937e-05 Final line search alpha, max atom move = 1 6.9937e-05 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.279 | 12.279 | 12.279 | 0.0 | 85.90 Neigh | 0.69944 | 0.69944 | 0.69944 | 0.0 | 4.89 Comm | 0.41029 | 0.41029 | 0.41029 | 0.0 | 2.87 Output | 0.0003612 | 0.0003612 | 0.0003612 | 0.0 | 0.00 Modify | 0.0015116 | 0.0015116 | 0.0015116 | 0.0 | 0.01 Other | | 0.9037 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43390 ave 43390 max 43390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43390 Ave neighs/atom = 374.052 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 : 719444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 719444 -404.85753 -404.85753 172.47666 -655.79892 345.59429 827.63462 -404.85753 0 719500 -404.8596 -404.8596 -14.044179 -30.026776 -7.2793026 -4.82646 -404.8596 0 719600 -404.85965 -404.85965 -6.3609782 -10.585341 -9.8329969 1.3354029 -404.85965 0 719700 -404.85966 -404.85966 0.82014898 0.92465873 3.8704322 -2.334644 -404.85966 0 719800 -404.85966 -404.85966 0.53597161 1.4163128 -0.0022670061 0.193869 -404.85966 0 719900 -404.85966 -404.85966 -0.011586543 0.038143259 0.040499914 -0.1134028 -404.85966 0 720000 -404.85966 -404.85966 0.20093162 -0.01451793 -0.079729921 0.6970427 -404.85966 0 720100 -404.85966 -404.85966 0.012277913 0.0099488227 0.010013554 0.016871362 -404.85966 0 720176 -404.85966 -404.85966 -0.00030165685 0.0043183441 0.0030136864 -0.008237001 -404.85966 0 Loop time of 15.3243 on 1 procs for 732 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.857526635 -404.859655412 -404.859655412 Force two-norm initial, final = 0.976934 9.04875e-06 Force max component initial, final = 0.706719 7.03264e-06 Final line search alpha, max atom move = 1 7.03264e-06 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.487 | 13.487 | 13.487 | 0.0 | 88.01 Neigh | 0.50519 | 0.50519 | 0.50519 | 0.0 | 3.30 Comm | 0.49509 | 0.49509 | 0.49509 | 0.0 | 3.23 Output | 0.00035787 | 0.00035787 | 0.00035787 | 0.0 | 0.00 Modify | 0.0016341 | 0.0016341 | 0.0016341 | 0.0 | 0.01 Other | | 0.8349 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 Neighbor list builds = 75 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 720176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 720176 -404.76842 -404.76842 169.22091 -630.43809 292.88999 845.21081 -404.76842 0 720200 -404.77037 -404.77037 -16.361514 -23.141635 5.4162566 -31.359163 -404.77037 0 720300 -404.77054 -404.77054 -5.8418875 -11.590589 0.26051387 -6.1955877 -404.77054 0 720400 -404.77056 -404.77056 4.7150076 5.4877541 5.090145 3.5671238 -404.77056 0 720500 -404.77056 -404.77056 -0.21178061 -1.8388598 0.14382679 1.0596912 -404.77056 0 720600 -404.77056 -404.77056 -0.63840896 -0.090145812 -0.80925787 -1.0158232 -404.77056 0 720700 -404.77056 -404.77056 -0.31870855 -0.24813548 -0.29233005 -0.41566012 -404.77056 0 720800 -404.77056 -404.77056 0.098558189 0.091573196 0.075684427 0.12841694 -404.77056 0 720900 -404.77056 -404.77056 -0.01003625 -0.030055079 -0.021797871 0.021744201 -404.77056 0 721000 -404.77056 -404.77056 0.030112614 0.035280449 0.033065668 0.021991725 -404.77056 0 721100 -404.77056 -404.77056 -0.0082739891 -0.0021452932 -0.0064012169 -0.016275457 -404.77056 0 721164 -404.77056 -404.77056 0.010356522 0.010110289 0.013364617 0.0075946585 -404.77056 0 Loop time of 20.5088 on 1 procs for 988 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.768422383 -404.77055815 -404.77055815 Force two-norm initial, final = 0.963599 1.8285e-05 Force max component initial, final = 0.721826 1.14134e-05 Final line search alpha, max atom move = 1 1.14134e-05 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.98 | 17.98 | 17.98 | 0.0 | 87.67 Neigh | 0.73607 | 0.73607 | 0.73607 | 0.0 | 3.59 Comm | 0.49205 | 0.49205 | 0.49205 | 0.0 | 2.40 Output | 0.00048399 | 0.00048399 | 0.00048399 | 0.0 | 0.00 Modify | 0.0022254 | 0.0022254 | 0.0022254 | 0.0 | 0.01 Other | | 1.298 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43386 ave 43386 max 43386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43386 Ave neighs/atom = 374.017 Neighbor list builds = 88 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 721164 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 721164 -404.6863 -404.6863 151.32842 -567.96353 246.40442 775.54437 -404.6863 0 721200 -404.68799 -404.68799 -53.184373 -47.000731 -42.607756 -69.944634 -404.68799 0 721300 -404.68809 -404.68809 11.238402 12.758039 8.5202706 12.436898 -404.68809 0 721400 -404.6881 -404.6881 1.1165085 5.6968926 5.0263739 -7.3737408 -404.6881 0 721500 -404.6881 -404.6881 0.19258835 -0.79058898 -0.32145947 1.6898135 -404.6881 0 721600 -404.6881 -404.6881 0.86328248 0.35640718 0.68477321 1.548667 -404.6881 0 721700 -404.6881 -404.6881 0.2479282 -0.074429349 -0.069609317 0.88782326 -404.6881 0 721800 -404.6881 -404.6881 0.23937992 -0.014016588 -0.041359666 0.77351602 -404.6881 0 721900 -404.6881 -404.6881 -0.026341096 -0.065987801 0.067081125 -0.080116613 -404.6881 0 722000 -404.6881 -404.6881 0.035820195 0.038049856 0.011549593 0.057861134 -404.6881 0 722100 -404.6881 -404.6881 -0.017258194 -0.019758197 -0.012570629 -0.019445757 -404.6881 0 722158 -404.6881 -404.6881 0.0052054873 -0.00017008672 0.00061568838 0.01517086 -404.6881 0 Loop time of 21.1936 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 = -404.686302579 -404.688099694 -404.688099694 Force two-norm initial, final = 0.874783 1.54615e-05 Force max component initial, final = 0.662427 1.29566e-05 Final line search alpha, max atom move = 1 1.29566e-05 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.005 | 18.005 | 18.005 | 0.0 | 84.95 Neigh | 1.2747 | 1.2747 | 1.2747 | 0.0 | 6.01 Comm | 0.51192 | 0.51192 | 0.51192 | 0.0 | 2.42 Output | 0.00049376 | 0.00049376 | 0.00049376 | 0.0 | 0.00 Modify | 0.022675 | 0.022675 | 0.022675 | 0.0 | 0.11 Other | | 1.379 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43366 ave 43366 max 43366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43366 Ave neighs/atom = 373.845 Neighbor list builds = 150 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 722158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722158 -404.61687 -404.61687 136.83931 -464.76475 206.77438 668.50831 -404.61687 0 722200 -404.61808 -404.61808 -6.2838584 -20.303531 -14.463239 15.915195 -404.61808 0 722300 -404.61816 -404.61816 -23.836783 -16.883874 -33.302791 -21.323683 -404.61816 0 722400 -404.61817 -404.61817 -0.39943224 -1.8690967 0.50193194 0.168868 -404.61817 0 722500 -404.61817 -404.61817 -0.22003099 -0.34050976 -1.2746537 0.95507046 -404.61817 0 722600 -404.61817 -404.61817 -0.97320063 -1.3044004 0.29254931 -1.9077508 -404.61817 0 722700 -404.61817 -404.61817 -0.083029548 0.0062981994 -0.031654003 -0.22373284 -404.61817 0 722800 -404.61817 -404.61817 -0.015515969 -0.049253778 -0.052226152 0.054932023 -404.61817 0 722844 -404.61817 -404.61817 -0.010459041 -0.029428782 -0.0073260501 0.0053777096 -404.61817 0 Loop time of 14.9273 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 = -404.616872971 -404.618170866 -404.618170866 Force two-norm initial, final = 0.740788 2.7232e-05 Force max component initial, final = 0.571079 2.51482e-05 Final line search alpha, max atom move = 1 2.51482e-05 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.494 | 12.494 | 12.494 | 0.0 | 83.70 Neigh | 1.0624 | 1.0624 | 1.0624 | 0.0 | 7.12 Comm | 0.40851 | 0.40851 | 0.40851 | 0.0 | 2.74 Output | 0.00039029 | 0.00039029 | 0.00039029 | 0.0 | 0.00 Modify | 0.00155 | 0.00155 | 0.00155 | 0.0 | 0.01 Other | | 0.96 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43358 ave 43358 max 43358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43358 Ave neighs/atom = 373.776 Neighbor list builds = 138 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 722844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 722844 -404.56411 -404.56411 98.985658 -345.04212 142.17927 499.81982 -404.56411 0 722900 -404.56482 -404.56482 29.520168 -0.61696913 42.251353 46.926119 -404.56482 0 723000 -404.56484 -404.56484 1.3237917 2.4358784 -1.2144927 2.7499895 -404.56484 0 723100 -404.56484 -404.56484 0.50482605 -2.3567094 1.6814024 2.1897851 -404.56484 0 723200 -404.56484 -404.56484 -0.1787633 -0.29297794 -0.28140263 0.038090666 -404.56484 0 723300 -404.56484 -404.56484 0.4445352 0.30450766 -0.15420414 1.1833021 -404.56484 0 723400 -404.56484 -404.56484 0.15479745 0.056829796 0.081041741 0.3265208 -404.56484 0 723500 -404.56484 -404.56484 0.026294184 0.029904734 0.025094376 0.023883441 -404.56484 0 723600 -404.56484 -404.56484 -6.0267503e-05 -0.00013416773 3.6897707e-05 -8.3532487e-05 -404.56484 0 723700 -404.56484 -404.56484 1.0272182e-08 -3.2769176e-08 1.6473678e-08 4.7112046e-08 -404.56484 0 723741 -404.56484 -404.56484 -3.2702115e-09 -1.2634333e-09 -1.1284604e-08 2.7374029e-09 -404.56484 0 Loop time of 18.6146 on 1 procs for 897 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.564114758 -404.564843016 -404.564843016 Force two-norm initial, final = 0.550757 1.71419e-11 Force max component initial, final = 0.427029 9.64129e-12 Final line search alpha, max atom move = 1 9.64129e-12 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.643 | 16.643 | 16.643 | 0.0 | 89.41 Neigh | 0.54763 | 0.54763 | 0.54763 | 0.0 | 2.94 Comm | 0.31679 | 0.31679 | 0.31679 | 0.0 | 1.70 Output | 0.00044513 | 0.00044513 | 0.00044513 | 0.0 | 0.00 Modify | 0.0020642 | 0.0020642 | 0.0020642 | 0.0 | 0.01 Other | | 1.104 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43358 ave 43358 max 43358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43358 Ave neighs/atom = 373.776 Neighbor list builds = 74 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 723741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 723741 -404.53071 -404.53071 73.850637 -207.06025 95.21126 333.4009 -404.53071 0 723800 -404.531 -404.531 -1.7576672 0.62237173 -7.074752 1.1793787 -404.531 0 723900 -404.53101 -404.53101 -1.8804399 -1.4971554 -2.8582213 -1.2859428 -404.53101 0 724000 -404.53101 -404.53101 -0.33088788 -0.72252499 0.38040118 -0.65053983 -404.53101 0 724100 -404.53101 -404.53101 0.41426602 -0.48277991 1.0960286 0.62954938 -404.53101 0 724200 -404.53101 -404.53101 -0.2050358 0.023779934 -0.10244322 -0.53644413 -404.53101 0 724300 -404.53101 -404.53101 -0.088470669 -0.22545136 -0.13433499 0.094374343 -404.53101 0 724400 -404.53101 -404.53101 -0.060681559 -0.071217469 -0.070161764 -0.040665444 -404.53101 0 724500 -404.53101 -404.53101 -0.00028944464 -0.00085769529 -0.0011523377 0.0011416991 -404.53101 0 724600 -404.53101 -404.53101 -2.3223032e-05 -8.9896132e-05 -4.9500908e-05 6.9727943e-05 -404.53101 0 724656 -404.53101 -404.53101 2.2772232e-08 -4.7312021e-07 6.043391e-07 -6.2902195e-08 -404.53101 0 Loop time of 18.8462 on 1 procs for 915 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.530706115 -404.531009784 -404.531009784 Force two-norm initial, final = 0.356197 7.0218e-10 Force max component initial, final = 0.284871 5.1638e-10 Final line search alpha, max atom move = 1 5.1638e-10 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.776 | 16.776 | 16.776 | 0.0 | 89.01 Neigh | 0.41793 | 0.41793 | 0.41793 | 0.0 | 2.22 Comm | 0.58631 | 0.58631 | 0.58631 | 0.0 | 3.11 Output | 0.00042892 | 0.00042892 | 0.00042892 | 0.0 | 0.00 Modify | 0.0020967 | 0.0020967 | 0.0020967 | 0.0 | 0.01 Other | | 1.064 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43362 ave 43362 max 43362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43362 Ave neighs/atom = 373.81 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 724656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 724656 -404.51859 -404.51859 22.674763 -74.094319 24.37651 117.7421 -404.51859 0 724700 -404.51864 -404.51864 11.813559 20.014606 16.474949 -1.0488792 -404.51864 0 724800 -404.51864 -404.51864 -0.80032613 0.041598383 -1.4679416 -0.97463512 -404.51864 0 724900 -404.51864 -404.51864 0.9322969 2.0434324 1.0473902 -0.29393189 -404.51864 0 725000 -404.51864 -404.51864 -0.023048962 -0.39625081 0.72990457 -0.40280065 -404.51864 0 725100 -404.51864 -404.51864 -0.0022048172 -0.076315801 -0.038466521 0.10816787 -404.51864 0 725200 -404.51864 -404.51864 -0.00324399 -0.020752472 -0.00081925286 0.011839755 -404.51864 0 725300 -404.51864 -404.51864 0.0057049533 0.009096166 0.0036156531 0.0044030408 -404.51864 0 725400 -404.51864 -404.51864 -3.898759e-06 -0.0020650763 0.0020280619 2.5318161e-05 -404.51864 0 725432 -404.51864 -404.51864 -1.4756443e-06 -2.4391576e-07 -3.0415987e-06 -1.1414184e-06 -404.51864 0 Loop time of 15.6709 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 = -404.518594033 -404.518639602 -404.518639602 Force two-norm initial, final = 0.125464 3.56773e-09 Force max component initial, final = 0.10061 2.59904e-09 Final line search alpha, max atom move = 1 2.59904e-09 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.278 | 14.278 | 14.278 | 0.0 | 91.11 Neigh | 0.082211 | 0.082211 | 0.082211 | 0.0 | 0.52 Comm | 0.33346 | 0.33346 | 0.33346 | 0.0 | 2.13 Output | 0.00038481 | 0.00038481 | 0.00038481 | 0.0 | 0.00 Modify | 0.018031 | 0.018031 | 0.018031 | 0.0 | 0.12 Other | | 0.9585 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 725432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 725432 -404.52822 -404.52822 1.6209485 85.300626 -6.0661331 -74.371647 -404.52822 0 725500 -404.52825 -404.52825 -1.2749095 1.9837335 -3.7498812 -2.0585809 -404.52825 0 725600 -404.52825 -404.52825 0.26612517 -0.286879 1.9771658 -0.89191128 -404.52825 0 725700 -404.52825 -404.52825 0.21248476 -1.4701156 0.5070722 1.6004977 -404.52825 0 725800 -404.52825 -404.52825 0.42812018 -0.77207531 1.7903074 0.26612843 -404.52825 0 725900 -404.52825 -404.52825 -0.0014334143 -0.15194302 0.11183735 0.035805426 -404.52825 0 726000 -404.52825 -404.52825 -0.05118918 -0.04369106 -0.052470839 -0.057405641 -404.52825 0 726100 -404.52825 -404.52825 0.0079873957 0.0082504736 0.021610376 -0.0058986623 -404.52825 0 726151 -404.52825 -404.52825 -0.0076303445 -0.0034206405 -0.0095113211 -0.009959072 -404.52825 0 Loop time of 14.5305 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 = -404.528217617 -404.528253256 -404.528253256 Force two-norm initial, final = 0.10148 1.21756e-05 Force max component initial, final = 0.0728903 8.51033e-06 Final line search alpha, max atom move = 1 8.51033e-06 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.061 | 13.061 | 13.061 | 0.0 | 89.89 Neigh | 0.10648 | 0.10648 | 0.10648 | 0.0 | 0.73 Comm | 0.34175 | 0.34175 | 0.34175 | 0.0 | 2.35 Output | 0.00034881 | 0.00034881 | 0.00034881 | 0.0 | 0.00 Modify | 0.0016274 | 0.0016274 | 0.0016274 | 0.0 | 0.01 Other | | 1.019 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43410 ave 43410 max 43410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43410 Ave neighs/atom = 374.224 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 : 726151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726151 -404.55921 -404.55921 -61.572248 196.77958 -85.126231 -296.3701 -404.55921 0 726200 -404.55946 -404.55946 -10.178688 3.1691946 -32.646336 -1.0589213 -404.55946 0 726300 -404.55947 -404.55947 3.7645994 4.3830335 3.2727636 3.6380011 -404.55947 0 726400 -404.55947 -404.55947 -0.68267289 -1.8437326 -2.8612953 2.6570093 -404.55947 0 726500 -404.55947 -404.55947 -0.10272334 -0.040872276 -0.15598983 -0.1113079 -404.55947 0 726600 -404.55947 -404.55947 0.05023593 0.049860767 0.051609746 0.049237276 -404.55947 0 726700 -404.55947 -404.55947 0.0093740933 0.020552594 -0.1192173 0.12678699 -404.55947 0 726757 -404.55947 -404.55947 -0.010563891 -0.0073441258 -0.0094991818 -0.014848367 -404.55947 0 Loop time of 12.457 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 = -404.559210433 -404.559474372 -404.559474372 Force two-norm initial, final = 0.323306 2.13494e-05 Force max component initial, final = 0.253251 1.26886e-05 Final line search alpha, max atom move = 1 1.26886e-05 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.059 | 11.059 | 11.059 | 0.0 | 88.77 Neigh | 0.29912 | 0.29912 | 0.29912 | 0.0 | 2.40 Comm | 0.28607 | 0.28607 | 0.28607 | 0.0 | 2.30 Output | 0.00028467 | 0.00028467 | 0.00028467 | 0.0 | 0.00 Modify | 0.001406 | 0.001406 | 0.001406 | 0.0 | 0.01 Other | | 0.8115 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43416 ave 43416 max 43416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43416 Ave neighs/atom = 374.276 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 : 726757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 726757 -404.60979 -404.60979 -101.71205 318.78196 -145.48091 -478.43721 -404.60979 0 726800 -404.61042 -404.61042 -12.097999 -65.940639 6.5085051 23.138138 -404.61042 0 726900 -404.61048 -404.61048 -1.764192 -5.4279652 -6.7490852 6.8844745 -404.61048 0 727000 -404.61048 -404.61048 -0.099972859 0.93191122 -1.7535299 0.52170013 -404.61048 0 727100 -404.61048 -404.61048 -0.036545088 0.97525313 -0.48912305 -0.59576534 -404.61048 0 727200 -404.61048 -404.61048 0.06979914 0.020754379 0.080706927 0.10793611 -404.61048 0 727300 -404.61048 -404.61048 -0.09609461 -0.027841088 -0.060772382 -0.19967036 -404.61048 0 727400 -404.61048 -404.61048 0.0077715488 -0.020269106 -0.011197442 0.054781194 -404.61048 0 727500 -404.61048 -404.61048 0.009460165 0.013291322 0.014069701 0.0010194725 -404.61048 0 727544 -404.61048 -404.61048 0.0006829491 0.0051129679 -0.0037763982 0.00071227752 -404.61048 0 Loop time of 16.4136 on 1 procs for 787 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.609793852 -404.610479458 -404.610479458 Force two-norm initial, final = 0.52373 5.98725e-06 Force max component initial, final = 0.408807 4.36785e-06 Final line search alpha, max atom move = 1 4.36785e-06 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.161 | 14.161 | 14.161 | 0.0 | 86.27 Neigh | 0.62827 | 0.62827 | 0.62827 | 0.0 | 3.83 Comm | 0.54903 | 0.54903 | 0.54903 | 0.0 | 3.34 Output | 0.00038362 | 0.00038362 | 0.00038362 | 0.0 | 0.00 Modify | 0.0018406 | 0.0018406 | 0.0018406 | 0.0 | 0.01 Other | | 1.073 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43444 ave 43444 max 43444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43444 Ave neighs/atom = 374.517 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 : 727544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 727544 -404.67736 -404.67736 -139.39564 429.79285 -211.2822 -636.69757 -404.67736 0 727600 -404.67854 -404.67854 -1.8145895 8.9156048 -0.13490753 -14.224466 -404.67854 0 727700 -404.67858 -404.67858 2.3623654 2.9445819 0.65402613 3.4884881 -404.67858 0 727800 -404.67858 -404.67858 0.34958954 -2.045489 1.4283657 1.665892 -404.67858 0 727900 -404.67858 -404.67858 0.032458688 -0.17694862 0.74739548 -0.4730708 -404.67858 0 728000 -404.67858 -404.67858 0.17733667 0.1134472 0.19802657 0.22053623 -404.67858 0 728100 -404.67858 -404.67858 0.01004265 0.042486781 0.021671498 -0.03403033 -404.67858 0 728200 -404.67858 -404.67858 -0.041416671 0.018735199 -0.042292722 -0.10069249 -404.67858 0 728300 -404.67858 -404.67858 0.0006549025 -0.023047747 0.024060104 0.00095235076 -404.67858 0 728400 -404.67858 -404.67858 0.00068879369 0.00043238604 0.00049206315 0.0011419319 -404.67858 0 728500 -404.67858 -404.67858 0.00079764771 0.00089529156 0.0012283089 0.00026934271 -404.67858 0 728600 -404.67858 -404.67858 -3.7792282e-08 -2.6035471e-06 3.2269541e-07 2.1674748e-06 -404.67858 0 728637 -404.67858 -404.67858 3.1312576e-07 -6.276412e-06 6.6113634e-06 6.044259e-07 -404.67858 0 Loop time of 22.7563 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 = -404.67736164 -404.678580111 -404.678580111 Force two-norm initial, final = 0.702829 8.07754e-09 Force max component initial, final = 0.543986 5.64861e-09 Final line search alpha, max atom move = 1 5.64861e-09 Iterations, force evaluations = 1093 2186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.014 | 20.014 | 20.014 | 0.0 | 87.95 Neigh | 0.78376 | 0.78376 | 0.78376 | 0.0 | 3.44 Comm | 0.54147 | 0.54147 | 0.54147 | 0.0 | 2.38 Output | 0.00054908 | 0.00054908 | 0.00054908 | 0.0 | 0.00 Modify | 0.022936 | 0.022936 | 0.022936 | 0.0 | 0.10 Other | | 1.394 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43432 ave 43432 max 43432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43432 Ave neighs/atom = 374.414 Neighbor list builds = 106 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 : 728637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 728637 -404.758 -404.758 -163.03855 528.48387 -267.72745 -749.87206 -404.758 0 728700 -404.75967 -404.75967 5.0516576 -11.817745 -4.4359081 31.408625 -404.75967 0 728800 -404.75972 -404.75972 0.71609396 -0.34623247 4.3056363 -1.8111219 -404.75972 0 728900 -404.75972 -404.75972 0.34602914 1.6707224 4.0784763 -4.7111113 -404.75972 0 729000 -404.75972 -404.75972 -0.020072657 -0.006848156 -0.012216437 -0.041153379 -404.75972 0 729100 -404.75972 -404.75972 8.3042747e-05 -2.2496449e-05 -8.0711294e-05 0.00035233599 -404.75972 0 729200 -404.75972 -404.75972 4.4710127e-07 -2.6518592e-07 1.0004648e-06 6.0602487e-07 -404.75972 0 729245 -404.75972 -404.75972 -6.793168e-08 -4.1121817e-08 -1.6587811e-07 3.2048882e-09 -404.75972 0 Loop time of 12.7681 on 1 procs for 608 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.757996475 -404.759722337 -404.759722337 Force two-norm initial, final = 0.842149 1.47157e-10 Force max component initial, final = 0.640604 1.41707e-10 Final line search alpha, max atom move = 1 1.41707e-10 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.194 | 11.194 | 11.194 | 0.0 | 87.67 Neigh | 0.55729 | 0.55729 | 0.55729 | 0.0 | 4.36 Comm | 0.27676 | 0.27676 | 0.27676 | 0.0 | 2.17 Output | 0.00028944 | 0.00028944 | 0.00028944 | 0.0 | 0.00 Modify | 0.017728 | 0.017728 | 0.017728 | 0.0 | 0.14 Other | | 0.7218 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43460 ave 43460 max 43460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43460 Ave neighs/atom = 374.655 Neighbor list builds = 72 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 729245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 729245 -404.84625 -404.84625 -176.165 598.95042 -304.7913 -822.65413 -404.84625 0 729300 -404.84823 -404.84823 15.493808 36.528799 -5.2232066 15.175833 -404.84823 0 729400 -404.84833 -404.84833 0.055148789 -15.005602 9.8494866 5.321562 -404.84833 0 729500 -404.84833 -404.84833 1.217385 2.0396149 -2.5492769 4.1618169 -404.84833 0 729600 -404.84833 -404.84833 -0.63851387 -0.23580477 -0.72842719 -0.95130963 -404.84833 0 729700 -404.84833 -404.84833 0.080817312 0.073641806 0.052738022 0.11607211 -404.84833 0 729800 -404.84833 -404.84833 -0.00014857241 -0.0098329854 -0.00055269919 0.0099399674 -404.84833 0 729900 -404.84833 -404.84833 0.016112821 0.030880852 0.0059785646 0.011479047 -404.84833 0 730000 -404.84833 -404.84833 -7.1016562e-05 -0.00010662326 -0.00014810383 4.1677409e-05 -404.84833 0 730100 -404.84833 -404.84833 3.6957483e-07 1.0212651e-07 3.3746907e-07 6.6912891e-07 -404.84833 0 730200 -404.84833 -404.84833 1.4975613e-07 2.4363935e-07 6.6013089e-08 1.3961597e-07 -404.84833 0 730277 -404.84833 -404.84833 7.7081104e-10 -4.0152267e-10 -4.3761706e-10 3.1515728e-09 -404.84833 0 Loop time of 21.4321 on 1 procs for 1032 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.846254776 -404.848332255 -404.848332255 Force two-norm initial, final = 0.934575 4.54723e-12 Force max component initial, final = 0.70268 2.69228e-12 Final line search alpha, max atom move = 1 2.69228e-12 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.819 | 18.819 | 18.819 | 0.0 | 87.81 Neigh | 0.83381 | 0.83381 | 0.83381 | 0.0 | 3.89 Comm | 0.52128 | 0.52128 | 0.52128 | 0.0 | 2.43 Output | 0.00047398 | 0.00047398 | 0.00047398 | 0.0 | 0.00 Modify | 0.043084 | 0.043084 | 0.043084 | 0.0 | 0.20 Other | | 1.214 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43472 ave 43472 max 43472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43472 Ave neighs/atom = 374.759 Neighbor list builds = 98 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 730277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730277 -404.93494 -404.93494 -150.94472 642.25943 -317.25982 -777.83378 -404.93494 0 730300 -404.93664 -404.93664 12.057962 93.366403 -96.772269 39.579752 -404.93664 0 730400 -404.93696 -404.93696 0.67968974 14.817014 1.4262412 -14.204187 -404.93696 0 730500 -404.93697 -404.93697 -3.4519444 -3.5304594 -6.1761115 -0.6492623 -404.93697 0 730600 -404.93697 -404.93697 5.6618416 5.8951608 8.4808162 2.6095477 -404.93697 0 730700 -404.93697 -404.93697 -0.99294883 -0.83204861 -2.5510678 0.40426993 -404.93697 0 730800 -404.93697 -404.93697 0.57753395 0.91570204 0.85357883 -0.036679035 -404.93697 0 730900 -404.93697 -404.93697 -0.004244841 0.058333116 0.44573888 -0.51680652 -404.93697 0 730917 -404.93697 -404.93697 -0.061876023 -0.075220184 -0.11429048 0.0038825961 -404.93697 0 Loop time of 14.1006 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 = -404.934936317 -404.936967292 -404.936967292 Force two-norm initial, final = 0.930066 0.000142432 Force max component initial, final = 0.664295 9.76129e-05 Final line search alpha, max atom move = 1 9.76129e-05 Iterations, force evaluations = 640 1286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.53 | 11.53 | 11.53 | 0.0 | 81.77 Neigh | 1.2127 | 1.2127 | 1.2127 | 0.0 | 8.60 Comm | 0.42963 | 0.42963 | 0.42963 | 0.0 | 3.05 Output | 0.00037313 | 0.00037313 | 0.00037313 | 0.0 | 0.00 Modify | 0.0014751 | 0.0014751 | 0.0014751 | 0.0 | 0.01 Other | | 0.9265 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7236 ave 7236 max 7236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43500 ave 43500 max 43500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43500 Ave neighs/atom = 375 Neighbor list builds = 141 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 730917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 730917 -405.0154 -405.0154 -153.64697 613.31692 -349.95164 -724.3062 -405.0154 0 731000 -405.01714 -405.01714 2.8563365 14.750696 -9.4527991 3.2711128 -405.01714 0 731100 -405.01718 -405.01718 0.031729338 -3.078213 3.2937567 -0.12035568 -405.01718 0 731200 -405.01718 -405.01718 1.3965921 2.8564569 -1.431526 2.7648453 -405.01718 0 731300 -405.01718 -405.01718 -0.5755834 -1.0209885 -0.76652735 0.060765648 -405.01718 0 731400 -405.01718 -405.01718 0.29872948 -0.02130385 0.59777403 0.31971825 -405.01718 0 731500 -405.01718 -405.01718 -0.069285431 -0.10438702 0.020585109 -0.12405438 -405.01718 0 731600 -405.01718 -405.01718 -0.011391338 -0.027574092 -0.054542042 0.047942121 -405.01718 0 731700 -405.01718 -405.01718 0.0007111797 0.018471374 -0.0017665907 -0.014571244 -405.01718 0 731745 -405.01718 -405.01718 0.009322966 0.0045252963 0.01712411 0.0063194913 -405.01718 0 Loop time of 17.2684 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 = -405.015398449 -405.017177142 -405.017177142 Force two-norm initial, final = 0.886961 1.64028e-05 Force max component initial, final = 0.618495 1.46244e-05 Final line search alpha, max atom move = 1 1.46244e-05 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.989 | 14.989 | 14.989 | 0.0 | 86.80 Neigh | 0.79695 | 0.79695 | 0.79695 | 0.0 | 4.62 Comm | 0.46608 | 0.46608 | 0.46608 | 0.0 | 2.70 Output | 0.00037432 | 0.00037432 | 0.00037432 | 0.0 | 0.00 Modify | 0.0019147 | 0.0019147 | 0.0019147 | 0.0 | 0.01 Other | | 1.014 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7236 ave 7236 max 7236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43484 ave 43484 max 43484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43484 Ave neighs/atom = 374.862 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 : 731745 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 731745 -405.07796 -405.07796 -107.22695 560.61622 -343.10715 -539.18992 -405.07796 0 731800 -405.07899 -405.07899 5.8822696 18.980505 15.695932 -17.029629 -405.07899 0 731900 -405.07902 -405.07902 5.1763653 2.1858094 10.365289 2.9779974 -405.07902 0 732000 -405.07902 -405.07902 1.313645 1.6347425 0.19412622 2.1120662 -405.07902 0 732100 -405.07902 -405.07902 -0.1364921 -0.083552472 -0.19490953 -0.1310143 -405.07902 0 732200 -405.07902 -405.07902 -0.017943704 -0.0091996063 -0.020282924 -0.024348581 -405.07902 0 732300 -405.07902 -405.07902 0.00073240637 0.0010240911 0.00057495084 0.00059817719 -405.07902 0 732347 -405.07902 -405.07902 1.6738059e-05 -8.3880074e-05 3.7566026e-05 9.6528227e-05 -405.07902 0 Loop time of 12.5883 on 1 procs for 602 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.077958883 -405.079022856 -405.079022856 Force two-norm initial, final = 0.742468 1.16854e-07 Force max component initial, final = 0.478603 8.24155e-08 Final line search alpha, max atom move = 1 8.24155e-08 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.056 | 11.056 | 11.056 | 0.0 | 87.83 Neigh | 0.44048 | 0.44048 | 0.44048 | 0.0 | 3.50 Comm | 0.226 | 0.226 | 0.226 | 0.0 | 1.80 Output | 0.00028968 | 0.00028968 | 0.00028968 | 0.0 | 0.00 Modify | 0.0014334 | 0.0014334 | 0.0014334 | 0.0 | 0.01 Other | | 0.864 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43468 ave 43468 max 43468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43468 Ave neighs/atom = 374.724 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 732347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 732347 -405.11317 -405.11317 -69.57967 437.03412 -338.41429 -307.35884 -405.11317 0 732400 -405.11355 -405.11355 -2.9750915 6.1767716 -11.542127 -3.5599197 -405.11355 0 732500 -405.11357 -405.11357 1.6326299 4.9240795 1.6916402 -1.7178299 -405.11357 0 732600 -405.11357 -405.11357 -1.4143324 -0.81094215 -3.3163707 -0.11568418 -405.11357 0 732700 -405.11357 -405.11357 -0.0083451192 -0.027885261 -0.055335843 0.058185746 -405.11357 0 732800 -405.11357 -405.11357 0.42568621 0.53626877 0.62495986 0.11583 -405.11357 0 732900 -405.11357 -405.11357 0.1124549 0.1297909 0.23981182 -0.032238012 -405.11357 0 733000 -405.11357 -405.11357 0.00038832597 -0.0074574159 -0.0024418255 0.011064219 -405.11357 0 733100 -405.11357 -405.11357 -0.0011569573 -0.0012273392 -0.0011368515 -0.0011066812 -405.11357 0 733200 -405.11357 -405.11357 8.1582384e-08 -1.433347e-07 5.5658991e-08 3.3242287e-07 -405.11357 0 733240 -405.11357 -405.11357 -1.0808208e-08 -1.9863193e-08 -1.616755e-08 3.6061187e-09 -405.11357 0 Loop time of 18.4586 on 1 procs for 893 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.113168644 -405.113568723 -405.113568723 Force two-norm initial, final = 0.547426 5.15435e-11 Force max component initial, final = 0.373066 1.69506e-11 Final line search alpha, max atom move = 1 1.69506e-11 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.294 | 16.294 | 16.294 | 0.0 | 88.27 Neigh | 0.41889 | 0.41889 | 0.41889 | 0.0 | 2.27 Comm | 0.53872 | 0.53872 | 0.53872 | 0.0 | 2.92 Output | 0.0004313 | 0.0004313 | 0.0004313 | 0.0 | 0.00 Modify | 0.0020287 | 0.0020287 | 0.0020287 | 0.0 | 0.01 Other | | 1.205 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43450 ave 43450 max 43450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43450 Ave neighs/atom = 374.569 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 : 733240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733240 -405.11353 -405.11353 -5.9461873 313.34459 -322.3242 -8.8589474 -405.11353 0 733300 -405.1136 -405.1136 -5.1717505 -4.1656194 -6.8513136 -4.4983184 -405.1136 0 733400 -405.1136 -405.1136 -0.82421141 0.21569166 1.7535868 -4.4419127 -405.1136 0 733500 -405.1136 -405.1136 -1.6989132 -0.96860053 -1.2480596 -2.8800794 -405.1136 0 733600 -405.11361 -405.11361 1.9530729 1.9175331 1.4019778 2.5397079 -405.11361 0 733700 -405.11361 -405.11361 0.33382054 0.23925209 0.31814743 0.4440621 -405.11361 0 733800 -405.11361 -405.11361 -0.091105822 -0.052527169 -0.086859175 -0.13393112 -405.11361 0 733900 -405.11361 -405.11361 -0.10928836 -0.17052285 -0.11915904 -0.038183197 -405.11361 0 733990 -405.11361 -405.11361 -0.014938976 -0.038409607 -0.02988045 0.02347313 -405.11361 0 Loop time of 15.1207 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 = -405.113528066 -405.113605346 -405.113605346 Force two-norm initial, final = 0.384748 6.83141e-05 Force max component initial, final = 0.275131 3.278e-05 Final line search alpha, max atom move = 1 3.278e-05 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.726 | 13.726 | 13.726 | 0.0 | 90.78 Neigh | 0.1171 | 0.1171 | 0.1171 | 0.0 | 0.77 Comm | 0.4941 | 0.4941 | 0.4941 | 0.0 | 3.27 Output | 0.00032806 | 0.00032806 | 0.00032806 | 0.0 | 0.00 Modify | 0.0017579 | 0.0017579 | 0.0017579 | 0.0 | 0.01 Other | | 0.7813 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 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 : 733990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 733990 -405.07514 -405.07514 71.423816 156.99442 -270.38784 327.66487 -405.07514 0 734000 -405.07546 -405.07546 16.984637 22.623292 11.60341 16.72721 -405.07546 0 734100 -405.07555 -405.07555 -5.4791413 -7.5910007 -2.5877077 -6.2587154 -405.07555 0 734200 -405.07556 -405.07556 -3.4606247 -4.1539197 -3.7298998 -2.4980546 -405.07556 0 734300 -405.07556 -405.07556 0.65092744 -0.043380309 -1.4613816 3.4575442 -405.07556 0 734400 -405.07556 -405.07556 -0.13948503 -0.098907884 -0.18776681 -0.13178039 -405.07556 0 734500 -405.07556 -405.07556 -0.0046611157 -0.008523922 -0.002171209 -0.003288216 -405.07556 0 734600 -405.07556 -405.07556 -0.0005285289 -0.0032637926 0.00036467055 0.0013135354 -405.07556 0 734700 -405.07556 -405.07556 1.6093694e-07 -5.9559003e-06 2.7432731e-05 -2.099402e-05 -405.07556 0 734800 -405.07556 -405.07556 1.1497534e-08 2.4262704e-08 -7.5714233e-08 8.5944132e-08 -405.07556 0 734900 -405.07556 -405.07556 5.3973867e-10 -9.541686e-10 -6.5549803e-09 9.1283649e-09 -405.07556 0 734927 -405.07556 -405.07556 7.614143e-10 3.7312485e-09 5.3294629e-11 -1.5003002e-09 -405.07556 0 Loop time of 19.0473 on 1 procs for 937 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.075141914 -405.075558039 -405.075558039 Force two-norm initial, final = 0.399661 4.30893e-12 Force max component initial, final = 0.279689 3.18489e-12 Final line search alpha, max atom move = 1 3.18489e-12 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.155 | 17.155 | 17.155 | 0.0 | 90.07 Neigh | 0.27123 | 0.27123 | 0.27123 | 0.0 | 1.42 Comm | 0.49875 | 0.49875 | 0.49875 | 0.0 | 2.62 Output | 0.00046277 | 0.00046277 | 0.00046277 | 0.0 | 0.00 Modify | 0.0021243 | 0.0021243 | 0.0021243 | 0.0 | 0.01 Other | | 1.12 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43442 ave 43442 max 43442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43442 Ave neighs/atom = 374.5 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 734927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 734927 -404.99883 -404.99883 142.68351 -32.179229 -200.58723 660.81699 -404.99883 0 735000 -405.00029 -405.00029 -5.3082326 -3.8096436 -15.929964 3.8149104 -405.00029 0 735100 -405.00032 -405.00032 1.8676726 -3.1133247 17.367868 -8.6515256 -405.00032 0 735200 -405.00033 -405.00033 0.096423439 0.82698514 0.63350163 -1.1712165 -405.00033 0 735300 -405.00033 -405.00033 0.22776313 -0.84231389 1.3914106 0.13419266 -405.00033 0 735400 -405.00033 -405.00033 0.15668175 0.15930466 0.13652512 0.17421547 -405.00033 0 735500 -405.00033 -405.00033 -0.013949672 -0.033718103 0.0021496048 -0.010280518 -405.00033 0 735594 -405.00033 -405.00033 0.0019614242 0.0058875366 -0.0124309 0.012427636 -405.00033 0 Loop time of 14.3807 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 = -404.998831648 -405.000327694 -405.000327694 Force two-norm initial, final = 0.622349 1.82737e-05 Force max component initial, final = 0.564094 1.06135e-05 Final line search alpha, max atom move = 1 1.06135e-05 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.203 | 12.203 | 12.203 | 0.0 | 84.86 Neigh | 0.91763 | 0.91763 | 0.91763 | 0.0 | 6.38 Comm | 0.42035 | 0.42035 | 0.42035 | 0.0 | 2.92 Output | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.00 Modify | 0.0015645 | 0.0015645 | 0.0015645 | 0.0 | 0.01 Other | | 0.8375 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43438 ave 43438 max 43438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43438 Ave neighs/atom = 374.466 Neighbor list builds = 112 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 : 735594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 735594 -404.8904 -404.8904 207.74038 -199.64589 -158.11388 980.98091 -404.8904 0 735600 -404.89238 -404.89238 -59.321344 -144.33847 -57.868573 24.243015 -404.89238 0 735700 -404.89336 -404.89336 -11.216729 -9.2224593 -25.788244 1.3605175 -404.89336 0 735800 -404.8934 -404.8934 -16.01331 -15.868313 -9.9685194 -22.203099 -404.8934 0 735900 -404.8934 -404.8934 -0.33108906 1.6165037 -1.8667917 -0.74297918 -404.8934 0 736000 -404.8934 -404.8934 0.30442357 0.31437922 1.4224719 -0.82358036 -404.8934 0 736100 -404.8934 -404.8934 0.2976327 -0.38995496 0.88390442 0.39894865 -404.8934 0 736200 -404.8934 -404.8934 -0.3287173 -0.044929978 0.041631808 -0.98285374 -404.8934 0 736300 -404.8934 -404.8934 0.3929241 0.38109778 0.56961801 0.2280565 -404.8934 0 736400 -404.8934 -404.8934 -0.0023522044 0.0054700922 -0.023188281 0.010661575 -404.8934 0 736500 -404.8934 -404.8934 0.0007266791 0.00010306484 0.0008805047 0.0011964678 -404.8934 0 736600 -404.8934 -404.8934 0.00087895002 0.0011067047 0.0006179251 0.00091222027 -404.8934 0 736700 -404.8934 -404.8934 -4.4415867e-07 -5.3129644e-07 -5.9259169e-07 -2.0858789e-07 -404.8934 0 736756 -404.8934 -404.8934 -2.2548851e-09 -3.4289149e-09 3.0954888e-09 -6.4312292e-09 -404.8934 0 Loop time of 24.6362 on 1 procs for 1162 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.890395258 -404.893400614 -404.893400614 Force two-norm initial, final = 0.910362 1.7318e-11 Force max component initial, final = 0.8375 5.48969e-12 Final line search alpha, max atom move = 1 5.48969e-12 Iterations, force evaluations = 1162 2324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.15 | 21.15 | 21.15 | 0.0 | 85.85 Neigh | 1.2939 | 1.2939 | 1.2939 | 0.0 | 5.25 Comm | 0.63962 | 0.63962 | 0.63962 | 0.0 | 2.60 Output | 0.00063443 | 0.00063443 | 0.00063443 | 0.0 | 0.00 Modify | 0.023112 | 0.023112 | 0.023112 | 0.0 | 0.09 Other | | 1.529 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43442 ave 43442 max 43442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43442 Ave neighs/atom = 374.5 Neighbor list builds = 160 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 736756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 736756 -404.75856 -404.75856 267.42764 -331.3962 -115.58272 1249.2618 -404.75856 0 736800 -404.76291 -404.76291 68.862447 241.87105 -19.582383 -15.701321 -404.76291 0 736900 -404.76306 -404.76306 1.9612289 1.2040021 9.6109506 -4.9312662 -404.76306 0 737000 -404.76306 -404.76306 -0.27380517 -1.5575802 0.46320901 0.27295568 -404.76306 0 737100 -404.76306 -404.76306 0.24382038 0.8721236 0.450983 -0.59164547 -404.76306 0 737200 -404.76306 -404.76306 -0.045054788 0.16685122 -0.23306285 -0.068952735 -404.76306 0 737300 -404.76306 -404.76306 0.052539842 0.043274518 0.045238362 0.069106646 -404.76306 0 737400 -404.76306 -404.76306 -0.0062128719 -0.051052966 0.033338993 -0.00092464323 -404.76306 0 737500 -404.76306 -404.76306 -0.020473238 -0.018057879 -0.024285286 -0.019076549 -404.76306 0 737600 -404.76306 -404.76306 -3.2768502e-05 -3.0754791e-05 -3.6270008e-05 -3.1280707e-05 -404.76306 0 737700 -404.76306 -404.76306 -6.4176025e-10 -2.1589623e-08 1.1702852e-08 7.9614906e-09 -404.76306 0 737709 -404.76306 -404.76306 2.3818662e-08 2.6277051e-08 -3.1424527e-08 7.6603463e-08 -404.76306 0 Loop time of 19.956 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 = -404.758564806 -404.763063705 -404.763063705 Force two-norm initial, final = 1.16182 7.50052e-11 Force max component initial, final = 1.06673 6.53984e-11 Final line search alpha, max atom move = 1 6.53984e-11 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.31 | 17.31 | 17.31 | 0.0 | 86.74 Neigh | 0.81639 | 0.81639 | 0.81639 | 0.0 | 4.09 Comm | 0.59743 | 0.59743 | 0.59743 | 0.0 | 2.99 Output | 0.00046611 | 0.00046611 | 0.00046611 | 0.0 | 0.00 Modify | 0.002228 | 0.002228 | 0.002228 | 0.0 | 0.01 Other | | 1.23 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43447 ave 43447 max 43447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43447 Ave neighs/atom = 374.543 Neighbor list builds = 100 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 737709 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 737709 -404.61337 -404.61337 275.42233 -486.67272 -80.581084 1393.5208 -404.61337 0 737800 -404.61881 -404.61881 -38.392375 -41.953742 -12.543613 -60.679769 -404.61881 0 737900 -404.61884 -404.61884 0.48679229 1.3877655 5.5141935 -5.4415822 -404.61884 0 738000 -404.61884 -404.61884 -1.6638863 -2.1560742 -5.3091474 2.4735626 -404.61884 0 738100 -404.61884 -404.61884 -0.86753678 -1.7214682 -0.90374779 0.022605635 -404.61884 0 738200 -404.61884 -404.61884 0.039077769 0.22963639 0.04965028 -0.16205336 -404.61884 0 738300 -404.61884 -404.61884 0.092793352 0.011889998 0.16660115 0.099888905 -404.61884 0 738400 -404.61884 -404.61884 -0.026476771 -0.079802658 -0.012342997 0.012715341 -404.61884 0 738500 -404.61884 -404.61884 0.018743665 0.030597136 0.025900446 -0.00026658663 -404.61884 0 738600 -404.61884 -404.61884 0.0011345011 0.00087568098 0.0019235531 0.00060426933 -404.61884 0 738633 -404.61884 -404.61884 0.00059313021 -0.0055550628 -0.0015227617 0.0088572151 -404.61884 0 Loop time of 19.8086 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 = -404.613367215 -404.618843707 -404.618843707 Force two-norm initial, final = 1.32098 1.00123e-05 Force max component initial, final = 1.19016 7.5631e-06 Final line search alpha, max atom move = 1 7.5631e-06 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.669 | 16.669 | 16.669 | 0.0 | 84.15 Neigh | 1.2332 | 1.2332 | 1.2332 | 0.0 | 6.23 Comm | 0.48893 | 0.48893 | 0.48893 | 0.0 | 2.47 Output | 0.00043154 | 0.00043154 | 0.00043154 | 0.0 | 0.00 Modify | 0.018438 | 0.018438 | 0.018438 | 0.0 | 0.09 Other | | 1.399 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43404 ave 43404 max 43404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43404 Ave neighs/atom = 374.172 Neighbor list builds = 150 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 738633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 738633 -404.46439 -404.46439 289.49095 -544.44856 -43.193747 1456.1152 -404.46439 0 738700 -404.47011 -404.47011 -43.697924 -26.987055 -87.948658 -16.15806 -404.47011 0 738800 -404.47023 -404.47023 3.0511016 0.89655477 2.0311953 6.2255547 -404.47023 0 738900 -404.47024 -404.47024 -5.4245074 -5.1117712 -4.0972377 -7.0645133 -404.47024 0 739000 -404.47024 -404.47024 -1.7305473 -2.8057763 -0.99605402 -1.3898115 -404.47024 0 739100 -404.47024 -404.47024 -1.6674013 0.55196374 0.086375436 -5.640543 -404.47024 0 739200 -404.47024 -404.47024 0.37298245 0.57018686 0.45239295 0.096367532 -404.47024 0 739300 -404.47024 -404.47024 0.36555296 0.58387938 0.58226465 -0.069485157 -404.47024 0 739400 -404.47024 -404.47024 0.0057182297 -0.038849517 -0.021709521 0.077713726 -404.47024 0 739451 -404.47024 -404.47024 -0.006065694 -0.00255186 -0.034491735 0.018846513 -404.47024 0 Loop time of 17.5096 on 1 procs for 818 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.464388277 -404.470243034 -404.470243034 Force two-norm initial, final = 1.38843 3.87872e-05 Force max component initial, final = 1.24391 2.94704e-05 Final line search alpha, max atom move = 1 2.94704e-05 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.009 | 15.009 | 15.009 | 0.0 | 85.72 Neigh | 1.0358 | 1.0358 | 1.0358 | 0.0 | 5.92 Comm | 0.46287 | 0.46287 | 0.46287 | 0.0 | 2.64 Output | 0.00037122 | 0.00037122 | 0.00037122 | 0.0 | 0.00 Modify | 0.01819 | 0.01819 | 0.01819 | 0.0 | 0.10 Other | | 0.9837 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43362 ave 43362 max 43362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43362 Ave neighs/atom = 373.81 Neighbor list builds = 132 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 739451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 739451 -404.41539 -404.41539 121.33436 -5.2130308 -165.19111 534.40721 -404.41539 0 739500 -404.41613 -404.41613 10.330424 13.915253 -15.320126 32.396146 -404.41613 0 739600 -404.41615 -404.41615 0.70881499 7.4169586 -6.2636198 0.97310612 -404.41615 0 739700 -404.41615 -404.41615 -1.7176389 0.60203049 -3.3505895 -2.4043577 -404.41615 0 739800 -404.41615 -404.41615 -3.6184716 -1.9687939 -5.4203383 -3.4662825 -404.41615 0 739900 -404.41615 -404.41615 0.24256024 0.33621426 0.45028675 -0.058820284 -404.41615 0 740000 -404.41615 -404.41615 0.45530839 0.65810663 0.66840111 0.039417437 -404.41615 0 740100 -404.41615 -404.41615 0.21885417 0.42817484 0.37863615 -0.15024848 -404.41615 0 740200 -404.41615 -404.41615 -0.036102237 -0.047244953 -0.049587498 -0.01147426 -404.41615 0 740300 -404.41615 -404.41615 0.07761049 0.087306661 0.076651829 0.068872981 -404.41615 0 740400 -404.41615 -404.41615 0.016698481 0.041459052 0.028337727 -0.019701337 -404.41615 0 740500 -404.41615 -404.41615 7.0812982e-06 0.00021010974 0.00011607452 -0.00030494037 -404.41615 0 740600 -404.41615 -404.41615 2.4737612e-08 4.8059341e-08 8.2713223e-09 1.7882173e-08 -404.41615 0 740700 -404.41615 -404.41615 2.9670505e-08 2.1542462e-08 3.1389736e-08 3.6079318e-08 -404.41615 0 740800 -404.41615 -404.41615 -2.0893403e-09 1.2874664e-08 -1.0639036e-08 -8.5036495e-09 -404.41615 0 740876 -404.41615 -404.41615 -8.178189e-10 -2.1547159e-10 -6.0997187e-10 -1.6280132e-09 -404.41615 0 Loop time of 28.9564 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 = -404.415385652 -404.416152429 -404.416152429 Force two-norm initial, final = 0.499196 2.36154e-12 Force max component initial, final = 0.456641 1.39103e-12 Final line search alpha, max atom move = 1 1.39103e-12 Iterations, force evaluations = 1425 2850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.972 | 25.972 | 25.972 | 0.0 | 89.69 Neigh | 0.54283 | 0.54283 | 0.54283 | 0.0 | 1.87 Comm | 0.7285 | 0.7285 | 0.7285 | 0.0 | 2.52 Output | 0.00074005 | 0.00074005 | 0.00074005 | 0.0 | 0.00 Modify | 0.023613 | 0.023613 | 0.023613 | 0.0 | 0.08 Other | | 1.689 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 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 : 740876 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 740876 -404.26037 -404.26037 304.46142 -547.89069 -41.646819 1502.9218 -404.26037 0 740900 -404.26585 -404.26585 -30.604715 7.1437155 -72.764693 -26.193167 -404.26585 0 741000 -404.26631 -404.26631 9.7610021 35.286871 -35.331555 29.327691 -404.26631 0 741100 -404.26633 -404.26633 1.3441862 3.9816278 -0.86796501 0.91889583 -404.26633 0 741200 -404.26633 -404.26633 0.36835849 -0.11413986 1.0762375 0.14297779 -404.26633 0 741300 -404.26633 -404.26633 -0.25352556 0.52960547 -1.8722918 0.58210961 -404.26633 0 741400 -404.26633 -404.26633 -0.047949064 -0.016188317 -0.01021451 -0.11744437 -404.26633 0 741500 -404.26633 -404.26633 -0.10143817 -0.013575253 -0.068815138 -0.22192411 -404.26633 0 741600 -404.26633 -404.26633 0.013671831 0.001835028 0.0013285048 0.03785196 -404.26633 0 741662 -404.26633 -404.26633 -0.033250371 -0.010465014 -0.0092861005 -0.08 -404.26633 0 Loop time of 16.576 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 = -404.260369776 -404.266332371 -404.266332371 Force two-norm initial, final = 1.42776 7.04481e-05 Force max component initial, final = 1.28436 6.8354e-05 Final line search alpha, max atom move = 1 6.8354e-05 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.241 | 14.241 | 14.241 | 0.0 | 85.91 Neigh | 0.90024 | 0.90024 | 0.90024 | 0.0 | 5.43 Comm | 0.404 | 0.404 | 0.404 | 0.0 | 2.44 Output | 0.00039196 | 0.00039196 | 0.00039196 | 0.0 | 0.00 Modify | 0.0018137 | 0.0018137 | 0.0018137 | 0.0 | 0.01 Other | | 1.029 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 Neighbor list builds = 105 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 : 741662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 741662 -404.12337 -404.12337 267.2358 -547.3472 -31.163 1380.2176 -404.12337 0 741700 -404.12814 -404.12814 -43.276875 -50.62693 -34.695322 -44.508373 -404.12814 0 741800 -404.12834 -404.12834 5.1587464 -15.128761 0.18426206 30.420738 -404.12834 0 741900 -404.12837 -404.12837 1.67448 2.8222566 -5.3329387 7.534122 -404.12837 0 742000 -404.12837 -404.12837 0.15167551 2.7569037 -0.7592191 -1.5426581 -404.12837 0 742100 -404.12837 -404.12837 0.97694235 2.065809 -0.71976469 1.5847828 -404.12837 0 742200 -404.12837 -404.12837 0.36325147 0.54808908 -0.14740483 0.68907015 -404.12837 0 742300 -404.12837 -404.12837 0.44261742 0.51166839 0.62061637 0.19556751 -404.12837 0 742400 -404.12837 -404.12837 0.20772488 0.12474349 -0.20960409 0.70803524 -404.12837 0 742500 -404.12837 -404.12837 -0.053888191 -0.047017466 -0.037433442 -0.077213664 -404.12837 0 742600 -404.12837 -404.12837 0.15216641 0.12259758 0.092510919 0.24139073 -404.12837 0 742700 -404.12837 -404.12837 -0.0011527745 0.0054826157 -0.0087847796 -0.00015615975 -404.12837 0 742800 -404.12837 -404.12837 -5.1721309e-08 6.0251606e-06 -4.5873039e-06 -1.5930206e-06 -404.12837 0 742900 -404.12837 -404.12837 -8.0127917e-08 -6.5638311e-08 -8.8345298e-08 -8.6400143e-08 -404.12837 0 742933 -404.12837 -404.12837 -2.380666e-08 -4.6167172e-08 -5.8679934e-09 -1.9384815e-08 -404.12837 0 Loop time of 27.1274 on 1 procs for 1271 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.123367779 -404.128370457 -404.128370457 Force two-norm initial, final = 1.32438 4.51668e-11 Force max component initial, final = 1.17983 3.94847e-11 Final line search alpha, max atom move = 1 3.94847e-11 Iterations, force evaluations = 1271 2542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.302 | 23.302 | 23.302 | 0.0 | 85.90 Neigh | 1.4339 | 1.4339 | 1.4339 | 0.0 | 5.29 Comm | 0.71949 | 0.71949 | 0.71949 | 0.0 | 2.65 Output | 0.021026 | 0.021026 | 0.021026 | 0.0 | 0.08 Modify | 0.043804 | 0.043804 | 0.043804 | 0.0 | 0.16 Other | | 1.607 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 Neighbor list builds = 195 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 742933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 742933 -404.00343 -404.00343 246.87109 -485.53544 -7.9758651 1234.1246 -404.00343 0 743000 -404.00722 -404.00722 -2.0419078 10.645714 -1.6696858 -15.101752 -404.00722 0 743100 -404.00731 -404.00731 4.8729631 3.5698167 4.3894766 6.6595959 -404.00731 0 743200 -404.00731 -404.00731 -2.1826543 -4.4475943 -1.3432683 -0.75710032 -404.00731 0 743300 -404.00731 -404.00731 -0.1096057 0.027006592 -0.054409273 -0.30141442 -404.00731 0 743400 -404.00731 -404.00731 0.24691804 -0.54976031 0.51038111 0.78013331 -404.00731 0 743500 -404.00731 -404.00731 0.0083984517 -0.0055340756 -0.0090910103 0.039820441 -404.00731 0 743600 -404.00731 -404.00731 -0.021247918 -0.031325689 -0.028479217 -0.0039388496 -404.00731 0 743700 -404.00731 -404.00731 -5.640033e-06 0.00020790221 0.00020460404 -0.00042942635 -404.00731 0 743800 -404.00731 -404.00731 -1.4462685e-09 3.0434498e-09 -3.9756816e-09 -3.4065737e-09 -404.00731 0 743891 -404.00731 -404.00731 -3.2285346e-09 -4.4230509e-09 2.0131832e-09 -7.2757359e-09 -404.00731 0 Loop time of 19.8729 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 = -404.003432404 -404.007313623 -404.007313623 Force two-norm initial, final = 1.18155 8.95261e-12 Force max component initial, final = 1.05524 6.22042e-12 Final line search alpha, max atom move = 1 6.22042e-12 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.531 | 17.531 | 17.531 | 0.0 | 88.22 Neigh | 0.67472 | 0.67472 | 0.67472 | 0.0 | 3.40 Comm | 0.38001 | 0.38001 | 0.38001 | 0.0 | 1.91 Output | 0.00042701 | 0.00042701 | 0.00042701 | 0.0 | 0.00 Modify | 0.022564 | 0.022564 | 0.022564 | 0.0 | 0.11 Other | | 1.264 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 83 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 : 743891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 743891 -403.90413 -403.90413 206.02025 -421.57873 0.18111523 1039.4584 -403.90413 0 743900 -403.90623 -403.90623 -30.389152 -41.126703 -45.169597 -4.8711566 -403.90623 0 744000 -403.90682 -403.90682 -27.095675 -32.958484 -4.3375852 -43.990955 -403.90682 0 744100 -403.90683 -403.90683 -1.5507858 1.0526449 -2.1267504 -3.5782521 -403.90683 0 744200 -403.90683 -403.90683 0.35653556 0.10807407 0.16387837 0.79765423 -403.90683 0 744300 -403.90683 -403.90683 0.73837202 0.78863333 1.1856272 0.2408555 -403.90683 0 744400 -403.90683 -403.90683 0.0040853304 0.012066015 0.0026035234 -0.0024135475 -403.90683 0 744500 -403.90683 -403.90683 3.1091921e-06 1.6553829e-06 1.2493396e-06 6.4228538e-06 -403.90683 0 744600 -403.90683 -403.90683 1.3126672e-08 2.1007883e-06 -7.5913588e-07 -1.3022724e-06 -403.90683 0 744661 -403.90683 -403.90683 4.8409389e-09 -1.4582482e-08 4.4709088e-09 2.463439e-08 -403.90683 0 Loop time of 16.1665 on 1 procs for 770 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.904129542 -403.906829466 -403.906829466 Force two-norm initial, final = 0.997939 3.38013e-11 Force max component initial, final = 0.888998 2.10667e-11 Final line search alpha, max atom move = 1 2.10667e-11 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.837 | 13.837 | 13.837 | 0.0 | 85.59 Neigh | 0.71236 | 0.71236 | 0.71236 | 0.0 | 4.41 Comm | 0.55696 | 0.55696 | 0.55696 | 0.0 | 3.45 Output | 0.00037694 | 0.00037694 | 0.00037694 | 0.0 | 0.00 Modify | 0.0017815 | 0.0017815 | 0.0017815 | 0.0 | 0.01 Other | | 1.058 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 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 : 744661 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 744661 -403.82796 -403.82796 152.91089 -333.12009 -2.5879757 794.44073 -403.82796 0 744700 -403.82947 -403.82947 2.1221753 -17.334369 4.3039078 19.396987 -403.82947 0 744800 -403.82954 -403.82954 2.7731807 4.8652261 4.2567136 -0.80239743 -403.82954 0 744900 -403.82955 -403.82955 3.0562177 -0.68214944 5.7733047 4.0774978 -403.82955 0 745000 -403.82955 -403.82955 0.11395031 0.96606682 0.46518445 -1.0894004 -403.82955 0 745100 -403.82955 -403.82955 0.010411694 -0.076217866 -0.27054882 0.37800177 -403.82955 0 745200 -403.82955 -403.82955 -0.00086332908 -0.005085792 0.004206733 -0.0017109283 -403.82955 0 745300 -403.82955 -403.82955 -0.0082144963 0.0039983777 -0.0076798684 -0.020961998 -403.82955 0 745400 -403.82955 -403.82955 -0.018934353 -0.04201841 0.0025084405 -0.01729309 -403.82955 0 745500 -403.82955 -403.82955 -0.0046981687 -0.00084001417 -0.0088429423 -0.0044115497 -403.82955 0 745600 -403.82955 -403.82955 -0.0017348051 -0.0020562428 -0.0011065974 -0.0020415752 -403.82955 0 745688 -403.82955 -403.82955 -0.0042038333 0.0076963589 -0.011590764 -0.0087170948 -403.82955 0 Loop time of 20.853 on 1 procs for 1027 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.827961074 -403.829546006 -403.829546006 Force two-norm initial, final = 0.766543 1.58268e-05 Force max component initial, final = 0.679584 9.916e-06 Final line search alpha, max atom move = 1 9.916e-06 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.666 | 18.666 | 18.666 | 0.0 | 89.51 Neigh | 0.38503 | 0.38503 | 0.38503 | 0.0 | 1.85 Comm | 0.39819 | 0.39819 | 0.39819 | 0.0 | 1.91 Output | 0.00052381 | 0.00052381 | 0.00052381 | 0.0 | 0.00 Modify | 0.022722 | 0.022722 | 0.022722 | 0.0 | 0.11 Other | | 1.381 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 745688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 745688 -403.7762 -403.7762 115.49445 -220.254 9.5331138 557.20424 -403.7762 0 745700 -403.7768 -403.7768 17.621659 26.271237 1.9174544 24.676284 -403.7768 0 745800 -403.77695 -403.77695 -7.7280492 -19.35271 9.1196771 -12.951115 -403.77695 0 745900 -403.77696 -403.77696 0.92179752 0.94997118 -2.4760045 4.2914258 -403.77696 0 746000 -403.77696 -403.77696 -0.81673662 -1.2084837 -1.4277538 0.18602759 -403.77696 0 746100 -403.77696 -403.77696 0.62380617 0.38414999 0.4824796 1.0047889 -403.77696 0 746200 -403.77696 -403.77696 0.005892503 0.076707576 0.098663549 -0.15769362 -403.77696 0 746300 -403.77696 -403.77696 -0.064146976 -0.087090664 0.13727233 -0.24262259 -403.77696 0 746400 -403.77696 -403.77696 0.00012943994 9.8235442e-05 0.00013332013 0.00015676424 -403.77696 0 746422 -403.77696 -403.77696 6.1040335e-06 1.0129143e-05 9.8860016e-07 7.1943575e-06 -403.77696 0 Loop time of 15.2336 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 = -403.776196713 -403.776956093 -403.776956093 Force two-norm initial, final = 0.532592 2.77463e-07 Force max component initial, final = 0.476717 6.85013e-08 Final line search alpha, max atom move = 1 6.85013e-08 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.336 | 13.336 | 13.336 | 0.0 | 87.54 Neigh | 0.44815 | 0.44815 | 0.44815 | 0.0 | 2.94 Comm | 0.33118 | 0.33118 | 0.33118 | 0.0 | 2.17 Output | 0.0003891 | 0.0003891 | 0.0003891 | 0.0 | 0.00 Modify | 0.0016439 | 0.0016439 | 0.0016439 | 0.0 | 0.01 Other | | 1.116 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 746422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 746422 -403.7499 -403.7499 63.581694 -102.05744 1.4371662 291.36536 -403.7499 0 746500 -403.7501 -403.7501 0.35173176 2.573579 4.0569331 -5.5753168 -403.7501 0 746600 -403.75011 -403.75011 0.078491723 -2.8415344 -3.0011577 6.0781673 -403.75011 0 746700 -403.75011 -403.75011 -0.30385949 -0.081909139 -0.77979994 -0.049869404 -403.75011 0 746800 -403.75011 -403.75011 -0.097064054 -0.087135054 0.49995033 -0.70400744 -403.75011 0 746900 -403.75011 -403.75011 -0.065500641 -0.18756878 0.1246105 -0.13354365 -403.75011 0 747000 -403.75011 -403.75011 -0.026629115 -0.0057100897 -0.038609525 -0.035567729 -403.75011 0 747070 -403.75011 -403.75011 -0.001567787 -0.0072639312 -0.0040445361 0.0066051063 -403.75011 0 Loop time of 13.2373 on 1 procs for 648 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.749898646 -403.750106664 -403.750106664 Force two-norm initial, final = 0.274635 1.28881e-05 Force max component initial, final = 0.249308 6.21601e-06 Final line search alpha, max atom move = 1 6.21601e-06 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.86 | 11.86 | 11.86 | 0.0 | 89.60 Neigh | 0.28784 | 0.28784 | 0.28784 | 0.0 | 2.17 Comm | 0.29629 | 0.29629 | 0.29629 | 0.0 | 2.24 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.00 Modify | 0.0014825 | 0.0014825 | 0.0014825 | 0.0 | 0.01 Other | | 0.7914 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 747070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747070 -403.74941 -403.74941 2.0053685 1.0445768 -1.0095812 5.9811099 -403.74941 0 747100 -403.74943 -403.74943 -1.4765159 5.5449958 -1.6217063 -8.3528372 -403.74943 0 747200 -403.74943 -403.74943 -0.6716679 -1.1654096 0.33580677 -1.1854009 -403.74943 0 747300 -403.74943 -403.74943 0.073248675 0.80237365 -0.96476202 0.38213439 -403.74943 0 747400 -403.74943 -403.74943 0.33711225 0.6655324 -0.24345413 0.5892585 -403.74943 0 747500 -403.74943 -403.74943 0.10419538 0.24579617 0.16476335 -0.097973385 -403.74943 0 747600 -403.74943 -403.74943 0.024827916 0.021680198 -0.045204345 0.098007895 -403.74943 0 747700 -403.74943 -403.74943 2.1294068e-06 0.0017449605 -0.0018788024 0.00014023021 -403.74943 0 747800 -403.74943 -403.74943 4.4313795e-07 1.3434463e-06 -1.8700388e-07 1.729714e-07 -403.74943 0 747886 -403.74943 -403.74943 -5.3991672e-09 -2.4056603e-09 -9.066672e-09 -4.7251695e-09 -403.74943 0 Loop time of 16.3075 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 = -403.749414367 -403.749428767 -403.749428767 Force two-norm initial, final = 0.0206315 1.41135e-11 Force max component initial, final = 0.00748257 7.75843e-12 Final line search alpha, max atom move = 1 7.75843e-12 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.822 | 14.822 | 14.822 | 0.0 | 90.89 Neigh | 0.04651 | 0.04651 | 0.04651 | 0.0 | 0.29 Comm | 0.37614 | 0.37614 | 0.37614 | 0.0 | 2.31 Output | 0.0004096 | 0.0004096 | 0.0004096 | 0.0 | 0.00 Modify | 0.0018249 | 0.0018249 | 0.0018249 | 0.0 | 0.01 Other | | 1.061 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43316 ave 43316 max 43316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43316 Ave neighs/atom = 373.414 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 : 747886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 747886 -403.7749 -403.7749 -38.110226 120.04982 -1.0406156 -233.33989 -403.7749 0 747900 -403.77504 -403.77504 3.7897872 39.199458 -9.0923355 -18.737761 -403.77504 0 748000 -403.77507 -403.77507 5.7165341 4.4045533 9.4948021 3.250247 -403.77507 0 748100 -403.77507 -403.77507 -2.1352951 0.37968038 -1.7111592 -5.0744064 -403.77507 0 748200 -403.77507 -403.77507 0.26010435 0.062708723 -0.23620149 0.95380582 -403.77507 0 748300 -403.77507 -403.77507 0.10135414 0.22262521 0.22036015 -0.13892293 -403.77507 0 748400 -403.77507 -403.77507 -0.50424703 -0.32738762 -1.0138106 -0.17154293 -403.77507 0 748500 -403.77507 -403.77507 -0.0038280262 0.025088924 -0.0072655967 -0.029307406 -403.77507 0 748600 -403.77507 -403.77507 -0.0042164683 -0.0093656023 0.0015050036 -0.0047888061 -403.77507 0 748700 -403.77507 -403.77507 0.00017218303 -0.012538857 0.00069186595 0.01236354 -403.77507 0 748800 -403.77507 -403.77507 3.1865628e-08 -4.0358674e-08 1.64627e-08 1.1949286e-07 -403.77507 0 748824 -403.77507 -403.77507 -5.5146241e-09 -2.8311405e-07 2.5636855e-07 1.0201621e-08 -403.77507 0 Loop time of 19.0404 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 = -403.774895322 -403.775070809 -403.775070809 Force two-norm initial, final = 0.235443 3.28521e-10 Force max component initial, final = 0.199671 2.42243e-10 Final line search alpha, max atom move = 1 2.42243e-10 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.856 | 16.856 | 16.856 | 0.0 | 88.53 Neigh | 0.37289 | 0.37289 | 0.37289 | 0.0 | 1.96 Comm | 0.5653 | 0.5653 | 0.5653 | 0.0 | 2.97 Output | 0.037135 | 0.037135 | 0.037135 | 0.0 | 0.20 Modify | 0.0020802 | 0.0020802 | 0.0020802 | 0.0 | 0.01 Other | | 1.207 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43332 ave 43332 max 43332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43332 Ave neighs/atom = 373.552 Neighbor list builds = 39 Dangerous builds = 21 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 748824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 748824 -403.82587 -403.82587 -113.32854 201.32323 -7.3826251 -533.92623 -403.82587 0 748900 -403.82657 -403.82657 23.732996 62.108137 -14.198786 23.289637 -403.82657 0 749000 -403.82659 -403.82659 -0.11780883 -0.25394767 1.0943711 -1.1938499 -403.82659 0 749100 -403.82659 -403.82659 -0.99852039 -3.227279 0.47953808 -0.24782023 -403.82659 0 749200 -403.82659 -403.82659 -0.14070237 0.040832792 -0.17777359 -0.2851663 -403.82659 0 749300 -403.82659 -403.82659 -0.32933737 -0.31931349 -0.18686055 -0.48183807 -403.82659 0 749400 -403.82659 -403.82659 -0.011977963 -0.070712054 -0.0025983801 0.037376546 -403.82659 0 749407 -403.82659 -403.82659 0.0034826685 0.0052424457 0.016714391 -0.011508832 -403.82659 0 Loop time of 12.4496 on 1 procs for 583 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.825872744 -403.826594265 -403.826594265 Force two-norm initial, final = 0.507517 2.20307e-05 Force max component initial, final = 0.456866 1.4301e-05 Final line search alpha, max atom move = 1 1.4301e-05 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.635 | 10.635 | 10.635 | 0.0 | 85.43 Neigh | 0.84343 | 0.84343 | 0.84343 | 0.0 | 6.77 Comm | 0.27698 | 0.27698 | 0.27698 | 0.0 | 2.22 Output | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 0.00 Modify | 0.001354 | 0.001354 | 0.001354 | 0.0 | 0.01 Other | | 0.6921 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43340 ave 43340 max 43340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43340 Ave neighs/atom = 373.621 Neighbor list builds = 90 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 749407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 749407 -403.90155 -403.90155 -130.70369 335.63936 10.248847 -737.99927 -403.90155 0 749500 -403.90302 -403.90302 -25.220243 -26.271793 -37.415001 -11.973935 -403.90302 0 749600 -403.90304 -403.90304 1.7591101 3.3143805 4.8962867 -2.9333369 -403.90304 0 749700 -403.90304 -403.90304 -3.0959625 -2.6210132 -3.9163481 -2.7505263 -403.90304 0 749800 -403.90304 -403.90304 0.34633816 0.20596697 -0.28767399 1.1207215 -403.90304 0 749900 -403.90304 -403.90304 0.11199108 0.23961048 0.21544082 -0.11907806 -403.90304 0 750000 -403.90304 -403.90304 -0.00020747687 -0.01221511 -0.0034782809 0.01507096 -403.90304 0 750100 -403.90304 -403.90304 0.015543371 0.0093082028 0.027341555 0.0099803566 -403.90304 0 750200 -403.90304 -403.90304 -2.1560785e-06 2.0624695e-05 3.2980787e-05 -6.0073717e-05 -403.90304 0 750300 -403.90304 -403.90304 -1.002359e-08 6.60542e-09 -4.1096441e-08 4.4202499e-09 -403.90304 0 750339 -403.90304 -403.90304 1.3518358e-08 1.26874e-08 1.3181492e-08 1.4686183e-08 -403.90304 0 Loop time of 19.1752 on 1 procs for 932 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.901554583 -403.903036958 -403.903036958 Force two-norm initial, final = 0.721918 2.05445e-11 Force max component initial, final = 0.631409 1.25659e-11 Final line search alpha, max atom move = 1 1.25659e-11 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.939 | 16.939 | 16.939 | 0.0 | 88.34 Neigh | 0.42857 | 0.42857 | 0.42857 | 0.0 | 2.24 Comm | 0.54686 | 0.54686 | 0.54686 | 0.0 | 2.85 Output | 0.00043559 | 0.00043559 | 0.00043559 | 0.0 | 0.00 Modify | 0.0021598 | 0.0021598 | 0.0021598 | 0.0 | 0.01 Other | | 1.259 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43340 ave 43340 max 43340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43340 Ave neighs/atom = 373.621 Neighbor list builds = 62 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 750339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 750339 -404.00021 -404.00021 -198.93671 395.81919 6.4439226 -999.07324 -404.00021 0 750400 -404.0027 -404.0027 6.3350319 20.155653 -6.7782124 5.6276553 -404.0027 0 750500 -404.0028 -404.0028 0.33840963 -4.6003919 1.3097676 4.3058533 -404.0028 0 750600 -404.0028 -404.0028 -0.067757559 0.4576377 5.6452861 -6.3061965 -404.0028 0 750700 -404.0028 -404.0028 1.3718067 3.095628 2.365471 -1.345679 -404.0028 0 750800 -404.0028 -404.0028 0.24232499 0.45403001 0.012123041 0.26082192 -404.0028 0 750900 -404.0028 -404.0028 0.34131446 0.021389328 0.0063629034 0.99619116 -404.0028 0 751000 -404.0028 -404.0028 -0.014190208 -0.0068789931 -0.030225627 -0.005466003 -404.0028 0 751100 -404.0028 -404.0028 -0.00045050202 0.0063389093 0.0077427279 -0.015433143 -404.0028 0 751200 -404.0028 -404.0028 0.0039509672 0.011597544 0.0022348218 -0.0019794639 -404.0028 0 751300 -404.0028 -404.0028 0.00071731891 0.00029155054 0.00038539668 0.0014750095 -404.0028 0 751313 -404.0028 -404.0028 9.6906687e-05 -0.0002348112 -4.8156462e-05 0.00057368772 -404.0028 0 Loop time of 20.3699 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 = -404.000209396 -404.002800024 -404.002800024 Force two-norm initial, final = 0.955237 9.87576e-07 Force max component initial, final = 0.854655 4.90804e-07 Final line search alpha, max atom move = 1 4.90804e-07 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.713 | 17.713 | 17.713 | 0.0 | 86.96 Neigh | 0.63628 | 0.63628 | 0.63628 | 0.0 | 3.12 Comm | 0.59529 | 0.59529 | 0.59529 | 0.0 | 2.92 Output | 0.020903 | 0.020903 | 0.020903 | 0.0 | 0.10 Modify | 0.018499 | 0.018499 | 0.018499 | 0.0 | 0.09 Other | | 1.386 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43308 ave 43308 max 43308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43308 Ave neighs/atom = 373.345 Neighbor list builds = 96 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 751313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751313 -404.11978 -404.11978 -225.08112 466.60695 18.814757 -1160.6651 -404.11978 0 751400 -404.12338 -404.12338 -6.1467534 -10.889468 -19.437299 11.886507 -404.12338 0 751500 -404.12345 -404.12345 -2.8076928 -2.2964706 -0.10006336 -6.0265444 -404.12345 0 751600 -404.12345 -404.12345 1.5139577 1.09996 2.0318039 1.4101091 -404.12345 0 751700 -404.12345 -404.12345 -0.028082953 0.090573695 0.03999634 -0.21481889 -404.12345 0 751800 -404.12345 -404.12345 0.095417229 0.064185029 -0.0052308519 0.22729751 -404.12345 0 751900 -404.12345 -404.12345 -0.19715011 -0.24677385 -0.39971046 0.055033968 -404.12345 0 751906 -404.12345 -404.12345 0.13496851 0.18761351 0.13516291 0.082129101 -404.12345 0 Loop time of 12.9004 on 1 procs for 593 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.119782484 -404.123448598 -404.123448598 Force two-norm initial, final = 1.11398 0.000213786 Force max component initial, final = 0.992686 0.000160392 Final line search alpha, max atom move = 1 0.000160392 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.908 | 10.908 | 10.908 | 0.0 | 84.56 Neigh | 0.80756 | 0.80756 | 0.80756 | 0.0 | 6.26 Comm | 0.34955 | 0.34955 | 0.34955 | 0.0 | 2.71 Output | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.00 Modify | 0.0013454 | 0.0013454 | 0.0013454 | 0.0 | 0.01 Other | | 0.8333 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43288 ave 43288 max 43288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43288 Ave neighs/atom = 373.172 Neighbor list builds = 114 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 751906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 751906 -404.2565 -404.2565 -276.51188 480.91387 22.100613 -1332.5501 -404.2565 0 752000 -404.26124 -404.26124 23.171891 -10.683817 -8.8526305 89.052119 -404.26124 0 752100 -404.26133 -404.26133 -2.5212142 -4.3607921 -5.8518021 2.6489518 -404.26133 0 752200 -404.26133 -404.26133 -0.29766739 1.8025925 -1.1739656 -1.521629 -404.26133 0 752300 -404.26133 -404.26133 -0.24559791 -4.2561502 2.5623634 0.95699301 -404.26133 0 752400 -404.26133 -404.26133 0.43416771 0.53208524 0.31072532 0.45969259 -404.26133 0 752500 -404.26133 -404.26133 0.40713973 0.5184424 0.5487606 0.15421618 -404.26133 0 752600 -404.26133 -404.26133 0.34036296 0.46003366 0.45478731 0.1062679 -404.26133 0 752700 -404.26133 -404.26133 -0.056404915 0.029477967 0.034090056 -0.23278277 -404.26133 0 752800 -404.26133 -404.26133 0.021114111 0.019294395 0.019222435 0.024825503 -404.26133 0 752836 -404.26133 -404.26133 0.019054512 0.02319944 0.020474208 0.013489887 -404.26133 0 Loop time of 20.1368 on 1 procs for 930 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.256497049 -404.261332357 -404.261332357 Force two-norm initial, final = 1.26164 2.95951e-05 Force max component initial, final = 1.13943 1.98275e-05 Final line search alpha, max atom move = 1 1.98275e-05 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.919 | 16.919 | 16.919 | 0.0 | 84.02 Neigh | 1.3619 | 1.3619 | 1.3619 | 0.0 | 6.76 Comm | 0.5125 | 0.5125 | 0.5125 | 0.0 | 2.55 Output | 0.00042391 | 0.00042391 | 0.00042391 | 0.0 | 0.00 Modify | 0.0020869 | 0.0020869 | 0.0020869 | 0.0 | 0.01 Other | | 1.341 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43312 ave 43312 max 43312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43312 Ave neighs/atom = 373.379 Neighbor list builds = 164 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 752836 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 752836 -404.40568 -404.40568 -290.13942 499.77964 41.541079 -1411.739 -404.40568 0 752900 -404.41119 -404.41119 -26.258155 -43.975507 -14.579181 -20.219777 -404.41119 0 753000 -404.41134 -404.41134 -1.258587 -6.7458375 15.592654 -12.622578 -404.41134 0 753100 -404.41134 -404.41134 1.1598428 -0.131017 1.4822355 2.1283099 -404.41134 0 753200 -404.41134 -404.41134 -0.65673893 -1.1949769 -2.2263447 1.4511048 -404.41134 0 753300 -404.41134 -404.41134 0.13189883 1.906093 -1.7603268 0.24993028 -404.41134 0 753400 -404.41134 -404.41134 0.23852054 0.1493833 -0.18521541 0.75139373 -404.41134 0 753500 -404.41134 -404.41134 -0.25838617 -0.55611572 0.021298855 -0.24034165 -404.41134 0 753600 -404.41134 -404.41134 -0.070954943 0.16311628 0.11009823 -0.48607934 -404.41134 0 753700 -404.41134 -404.41134 0.071773078 0.091041409 0.11433704 0.0099407794 -404.41134 0 753800 -404.41134 -404.41134 0.067833507 0.074904013 0.076907761 0.051688747 -404.41134 0 753900 -404.41134 -404.41134 -0.00019714109 0.003349588 -0.0042642075 0.00032319623 -404.41134 0 754000 -404.41134 -404.41134 -0.0046873208 -0.0071609477 0.00099417978 -0.0078951945 -404.41134 0 754100 -404.41134 -404.41134 -0.0032093 -0.0051749086 -0.010234685 0.0057816936 -404.41134 0 754111 -404.41134 -404.41134 0.0070118368 0.0047746578 0.0086439488 0.0076169038 -404.41134 0 Loop time of 26.4104 on 1 procs for 1275 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.405676215 -404.411340481 -404.411340481 Force two-norm initial, final = 1.33596 1.07133e-05 Force max component initial, final = 1.20681 7.38757e-06 Final line search alpha, max atom move = 1 7.38757e-06 Iterations, force evaluations = 1275 2550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.07 | 23.07 | 23.07 | 0.0 | 87.35 Neigh | 0.7926 | 0.7926 | 0.7926 | 0.0 | 3.00 Comm | 0.76937 | 0.76937 | 0.76937 | 0.0 | 2.91 Output | 0.00064588 | 0.00064588 | 0.00064588 | 0.0 | 0.00 Modify | 0.0028739 | 0.0028739 | 0.0028739 | 0.0 | 0.01 Other | | 1.775 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43340 ave 43340 max 43340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43340 Ave neighs/atom = 373.621 Neighbor list builds = 91 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 : 754111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754111 -404.56136 -404.56136 -302.40774 496.43208 58.427115 -1462.0824 -404.56136 0 754200 -404.56739 -404.56739 67.774591 45.930992 -44.360687 201.75347 -404.56739 0 754300 -404.56752 -404.56752 0.32153158 -0.34966239 -12.799864 14.114121 -404.56752 0 754400 -404.56753 -404.56753 -2.9827299 -1.2002921 -3.4589192 -4.2889785 -404.56753 0 754500 -404.56753 -404.56753 -1.2190809 0.023361224 -2.0020622 -1.6785417 -404.56753 0 754600 -404.56753 -404.56753 0.71539563 3.3571677 0.73077545 -1.9417562 -404.56753 0 754700 -404.56753 -404.56753 -0.037673475 -0.0068896798 0.0012321644 -0.10736291 -404.56753 0 754715 -404.56753 -404.56753 0.020714032 -0.0045120873 -0.011633943 0.078288127 -404.56753 0 Loop time of 13.5232 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 = -404.561363817 -404.567530886 -404.567530886 Force two-norm initial, final = 1.37774 0.000101598 Force max component initial, final = 1.24948 6.6917e-05 Final line search alpha, max atom move = 1 6.6917e-05 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.161 | 11.161 | 11.161 | 0.0 | 82.53 Neigh | 1.1623 | 1.1623 | 1.1623 | 0.0 | 8.59 Comm | 0.35405 | 0.35405 | 0.35405 | 0.0 | 2.62 Output | 0.0002954 | 0.0002954 | 0.0002954 | 0.0 | 0.00 Modify | 0.0014136 | 0.0014136 | 0.0014136 | 0.0 | 0.01 Other | | 0.8443 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43376 ave 43376 max 43376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43376 Ave neighs/atom = 373.931 Neighbor list builds = 148 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 754715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 754715 -404.71598 -404.71598 -285.27193 457.59734 99.212112 -1412.6253 -404.71598 0 754800 -404.72178 -404.72178 61.667579 105.57365 -7.5908217 87.019913 -404.72178 0 754900 -404.72193 -404.72193 -15.649122 -16.376566 -16.675947 -13.894852 -404.72193 0 755000 -404.72194 -404.72194 7.7300919 7.8954944 7.8677627 7.4270186 -404.72194 0 755100 -404.72194 -404.72194 2.7777287 2.4512783 2.5378109 3.3440967 -404.72194 0 755200 -404.72195 -404.72195 -2.4071045 -3.0080902 -3.6966578 -0.5165654 -404.72195 0 755300 -404.72195 -404.72195 0.48434242 -0.16613596 0.99172346 0.62743977 -404.72195 0 755400 -404.72195 -404.72195 -0.40416698 0.037806076 0.13379515 -1.3841022 -404.72195 0 755500 -404.72195 -404.72195 -0.48978771 -0.40237382 -0.37682728 -0.69016204 -404.72195 0 755600 -404.72195 -404.72195 -0.00028915572 0.0078757489 0.0090727017 -0.017815918 -404.72195 0 755700 -404.72195 -404.72195 -0.040141266 0.0080921346 -0.097471302 -0.03104463 -404.72195 0 755800 -404.72195 -404.72195 1.1650313e-05 1.1721792e-05 1.0655074e-05 1.2574072e-05 -404.72195 0 755890 -404.72195 -404.72195 2.7927239e-08 6.5594214e-08 3.8603044e-08 -2.0415541e-08 -404.72195 0 Loop time of 26.0522 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 = -404.71598401 -404.7219464 -404.7219464 Force two-norm initial, final = 1.32857 7.1809e-11 Force max component initial, final = 1.20686 5.60105e-11 Final line search alpha, max atom move = 1 5.60105e-11 Iterations, force evaluations = 1175 2350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.633 | 21.633 | 21.633 | 0.0 | 83.04 Neigh | 2.063 | 2.063 | 2.063 | 0.0 | 7.92 Comm | 0.61203 | 0.61203 | 0.61203 | 0.0 | 2.35 Output | 0.00052166 | 0.00052166 | 0.00052166 | 0.0 | 0.00 Modify | 0.0026491 | 0.0026491 | 0.0026491 | 0.0 | 0.01 Other | | 1.741 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43392 ave 43392 max 43392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43392 Ave neighs/atom = 374.069 Neighbor list builds = 266 Dangerous builds = 174 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 755890 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 755890 -404.85998 -404.85998 -272.5306 329.60662 142.83554 -1290.034 -404.85998 0 755900 -404.86363 -404.86363 -110.27454 -258.20465 -157.02033 84.401371 -404.86363 0 756000 -404.86505 -404.86505 -5.9377966 3.9053128 -9.8351531 -11.883549 -404.86505 0 756100 -404.86507 -404.86507 -1.8664265 -11.809035 3.3110097 2.8987462 -404.86507 0 756200 -404.86508 -404.86508 0.46682008 0.41276224 -0.21065293 1.1983509 -404.86508 0 756300 -404.86508 -404.86508 0.12918379 -0.33589985 0.7838277 -0.060376488 -404.86508 0 756400 -404.86508 -404.86508 -0.0014907569 -0.0008124717 -0.0023293024 -0.0013304966 -404.86508 0 756500 -404.86508 -404.86508 -0.00016700016 -0.00030082834 6.0193653e-05 -0.00026036578 -404.86508 0 756600 -404.86508 -404.86508 6.3122921e-09 -1.3837394e-06 -8.8325843e-07 2.2859347e-06 -404.86508 0 756671 -404.86508 -404.86508 4.5693377e-07 5.3122723e-07 5.0884517e-07 3.3072889e-07 -404.86508 0 Loop time of 16.4574 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 = -404.859977224 -404.865075612 -404.865075612 Force two-norm initial, final = 1.19816 6.91142e-10 Force max component initial, final = 1.10184 4.53527e-10 Final line search alpha, max atom move = 1 4.53527e-10 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.233 | 14.233 | 14.233 | 0.0 | 86.48 Neigh | 0.64166 | 0.64166 | 0.64166 | 0.0 | 3.90 Comm | 0.31965 | 0.31965 | 0.31965 | 0.0 | 1.94 Output | 0.00036788 | 0.00036788 | 0.00036788 | 0.0 | 0.00 Modify | 0.02216 | 0.02216 | 0.02216 | 0.0 | 0.13 Other | | 1.241 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43408 ave 43408 max 43408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43408 Ave neighs/atom = 374.207 Neighbor list builds = 82 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 756671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 756671 -404.98337 -404.98337 -236.43665 190.46013 191.1798 -1090.9499 -404.98337 0 756700 -404.98664 -404.98664 86.247082 -25.866788 193.07757 91.530461 -404.98664 0 756800 -404.9871 -404.9871 40.952716 96.799585 33.429813 -7.3712504 -404.9871 0 756900 -404.98712 -404.98712 4.1557537 2.7402015 4.8190001 4.9080594 -404.98712 0 757000 -404.98712 -404.98712 -0.034972267 1.9907374 -1.7003284 -0.39532571 -404.98712 0 757100 -404.98712 -404.98712 -0.58656868 -0.50455727 -0.93964984 -0.31549892 -404.98712 0 757200 -404.98712 -404.98712 0.13124243 -0.031672968 0.65089686 -0.22549659 -404.98712 0 757300 -404.98712 -404.98712 0.19642376 0.30311585 0.16419854 0.12195689 -404.98712 0 757400 -404.98712 -404.98712 0.015120131 0.013620008 0.014680359 0.017060026 -404.98712 0 757500 -404.98712 -404.98712 -0.00039306142 0.0051234245 -0.0058539351 -0.00044867365 -404.98712 0 757600 -404.98712 -404.98712 -6.4186874e-07 -3.1740116e-06 -4.4930278e-06 5.7414332e-06 -404.98712 0 757700 -404.98712 -404.98712 4.0854118e-07 1.890699e-06 -5.1175126e-07 -1.5332421e-07 -404.98712 0 757800 -404.98712 -404.98712 -1.8990293e-08 -3.7826628e-09 -1.5341931e-08 -3.7846285e-08 -404.98712 0 757882 -404.98712 -404.98712 -1.6790557e-09 -8.8696729e-09 -3.2407086e-09 7.0732143e-09 -404.98712 0 Loop time of 25.2385 on 1 procs for 1211 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.983371327 -404.987123246 -404.987123246 Force two-norm initial, final = 1.00692 1.03346e-11 Force max component initial, final = 0.931581 7.57131e-12 Final line search alpha, max atom move = 1 7.57131e-12 Iterations, force evaluations = 1211 2422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.412 | 22.412 | 22.412 | 0.0 | 88.80 Neigh | 0.74079 | 0.74079 | 0.74079 | 0.0 | 2.94 Comm | 0.57678 | 0.57678 | 0.57678 | 0.0 | 2.29 Output | 0.00060439 | 0.00060439 | 0.00060439 | 0.0 | 0.00 Modify | 0.0027788 | 0.0027788 | 0.0027788 | 0.0 | 0.01 Other | | 1.505 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43420 ave 43420 max 43420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43420 Ave neighs/atom = 374.31 Neighbor list builds = 104 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 : 757882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 757882 -405.07737 -405.07737 -167.72989 49.70646 258.86862 -811.76476 -405.07737 0 757900 -405.0791 -405.0791 15.023373 -70.434812 85.18177 30.323161 -405.0791 0 758000 -405.07947 -405.07947 2.9748038 -42.259478 5.9156439 45.268246 -405.07947 0 758100 -405.07949 -405.07949 2.7584072 -0.92052544 5.8809502 3.3147968 -405.07949 0 758200 -405.0795 -405.0795 0.45130714 0.44248426 -0.54188816 1.4533253 -405.0795 0 758300 -405.0795 -405.0795 0.77575561 0.7053298 1.0847586 0.53717839 -405.0795 0 758400 -405.0795 -405.0795 0.1517596 0.95898169 -0.022948699 -0.48075419 -405.0795 0 758500 -405.0795 -405.0795 0.0091857821 0.029230229 0.010107029 -0.011779912 -405.0795 0 758600 -405.0795 -405.0795 0.010930146 0.0055406259 0.01599056 0.011259253 -405.0795 0 758700 -405.0795 -405.0795 1.8950993e-07 -4.224414e-08 -1.176581e-06 1.7873549e-06 -405.0795 0 758765 -405.0795 -405.0795 5.1189344e-09 -5.9082634e-10 1.2071646e-08 3.8759834e-09 -405.0795 0 Loop time of 18.6818 on 1 procs for 883 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.077371803 -405.079495439 -405.079495439 Force two-norm initial, final = 0.764338 1.9903e-11 Force max component initial, final = 0.693037 1.03037e-11 Final line search alpha, max atom move = 1 1.03037e-11 Iterations, force evaluations = 883 1766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.434 | 16.434 | 16.434 | 0.0 | 87.97 Neigh | 0.88803 | 0.88803 | 0.88803 | 0.0 | 4.75 Comm | 0.47274 | 0.47274 | 0.47274 | 0.0 | 2.53 Output | 0.00045562 | 0.00045562 | 0.00045562 | 0.0 | 0.00 Modify | 0.0020204 | 0.0020204 | 0.0020204 | 0.0 | 0.01 Other | | 0.8842 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43420 ave 43420 max 43420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43420 Ave neighs/atom = 374.31 Neighbor list builds = 98 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 : 758765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 758765 -405.13498 -405.13498 -111.5972 -144.14837 315.52402 -506.16723 -405.13498 0 758800 -405.13572 -405.13572 -18.840043 24.873533 -66.178032 -15.21563 -405.13572 0 758900 -405.13582 -405.13582 -2.7096652 -11.987554 6.207934 -2.3493751 -405.13582 0 759000 -405.13582 -405.13582 -1.425764 -1.4926173 1.6609111 -4.445586 -405.13582 0 759100 -405.13582 -405.13582 0.17772447 0.86384617 -1.538368 1.2076952 -405.13582 0 759200 -405.13582 -405.13582 -0.49676119 0.85904344 -1.3591642 -0.99016281 -405.13582 0 759300 -405.13582 -405.13582 0.0096587498 -0.045582198 -0.0017557026 0.07631415 -405.13582 0 759400 -405.13582 -405.13582 -0.015477419 -0.066473118 -0.054397521 0.074438382 -405.13582 0 759490 -405.13582 -405.13582 0.0018053397 -0.019955409 0.01007552 0.015295908 -405.13582 0 Loop time of 15.0643 on 1 procs for 725 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.13497997 -405.135819142 -405.135819142 Force two-norm initial, final = 0.542903 2.84013e-05 Force max component initial, final = 0.432078 1.7034e-05 Final line search alpha, max atom move = 1 1.7034e-05 Iterations, force evaluations = 725 1450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.375 | 13.375 | 13.375 | 0.0 | 88.78 Neigh | 0.36774 | 0.36774 | 0.36774 | 0.0 | 2.44 Comm | 0.27939 | 0.27939 | 0.27939 | 0.0 | 1.85 Output | 0.00033784 | 0.00033784 | 0.00033784 | 0.0 | 0.00 Modify | 0.0017416 | 0.0017416 | 0.0017416 | 0.0 | 0.01 Other | | 1.041 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43404 ave 43404 max 43404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43404 Ave neighs/atom = 374.172 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 : 759490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759490 -405.1537 -405.1537 -38.409162 -326.49761 366.88385 -155.61372 -405.1537 0 759500 -405.15384 -405.15384 -24.876002 6.8912323 -19.237475 -62.281764 -405.15384 0 759600 -405.15386 -405.15386 0.34800322 0.87196911 1.1070636 -0.935023 -405.15386 0 759700 -405.15386 -405.15386 0.18290875 -0.4841115 -0.23724441 1.2700822 -405.15386 0 759800 -405.15386 -405.15386 -0.24311076 0.030131987 -0.70380831 -0.055655959 -405.15386 0 759900 -405.15386 -405.15386 -0.0077685676 -0.014591559 0.013323121 -0.022037265 -405.15386 0 759950 -405.15386 -405.15386 -0.0075605763 0.012863973 -0.0038858186 -0.031659883 -405.15386 0 Loop time of 9.56604 on 1 procs for 460 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.153702202 -405.153860885 -405.153860885 Force two-norm initial, final = 0.442758 3.90523e-05 Force max component initial, final = 0.313155 2.7024e-05 Final line search alpha, max atom move = 1 2.7024e-05 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.742 | 8.742 | 8.742 | 0.0 | 91.39 Neigh | 0.17958 | 0.17958 | 0.17958 | 0.0 | 1.88 Comm | 0.29738 | 0.29738 | 0.29738 | 0.0 | 3.11 Output | 0.00028825 | 0.00028825 | 0.00028825 | 0.0 | 0.00 Modify | 0.0010471 | 0.0010471 | 0.0010471 | 0.0 | 0.01 Other | | 0.3458 | | | 3.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 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 : 759950 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 759950 -405.13569 -405.13569 28.888675 -452.20882 403.36532 135.50952 -405.13569 0 760000 -405.13587 -405.13587 3.4280314 3.9954914 11.717976 -5.4293731 -405.13587 0 760100 -405.13587 -405.13587 -1.3075386 1.942274 -1.6258296 -4.2390602 -405.13587 0 760200 -405.13587 -405.13587 -1.8784068 -1.5257434 -1.4638304 -2.6456465 -405.13587 0 760300 -405.13587 -405.13587 1.1796162 2.5317996 0.61987961 0.38716935 -405.13587 0 760400 -405.13588 -405.13588 -0.23679438 1.6371155 0.52004458 -2.8675432 -405.13588 0 760500 -405.13588 -405.13588 -0.012927031 -0.1742644 0.016323581 0.11915972 -405.13588 0 760600 -405.13588 -405.13588 0.3153987 0.12241047 0.35920997 0.46457566 -405.13588 0 760700 -405.13588 -405.13588 -0.03899034 0.017195371 0.019767917 -0.15393431 -405.13588 0 760800 -405.13588 -405.13588 -0.0038917799 -0.011789495 -0.018568686 0.018682841 -405.13588 0 760900 -405.13588 -405.13588 0.00087121278 0.0020916659 0.0066192986 -0.0060973261 -405.13588 0 760955 -405.13588 -405.13588 0.005453192 0.010612772 0.011691224 -0.0059444203 -405.13588 0 Loop time of 20.5231 on 1 procs for 1005 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.13568518 -405.135875453 -405.135875453 Force two-norm initial, final = 0.532697 2.04919e-05 Force max component initial, final = 0.385973 9.9768e-06 Final line search alpha, max atom move = 1 9.9768e-06 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.484 | 18.484 | 18.484 | 0.0 | 90.07 Neigh | 0.26224 | 0.26224 | 0.26224 | 0.0 | 1.28 Comm | 0.55742 | 0.55742 | 0.55742 | 0.0 | 2.72 Output | 0.00049973 | 0.00049973 | 0.00049973 | 0.0 | 0.00 Modify | 0.0022736 | 0.0022736 | 0.0022736 | 0.0 | 0.01 Other | | 1.216 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43388 ave 43388 max 43388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43388 Ave neighs/atom = 374.034 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 760955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 760955 -405.08755 -405.08755 94.462809 -560.95249 420.45019 423.89072 -405.08755 0 761000 -405.08823 -405.08823 -2.8355379 13.55937 -8.6924261 -13.373558 -405.08823 0 761100 -405.08827 -405.08827 4.8365525 6.7692179 2.6228381 5.1176015 -405.08827 0 761200 -405.08827 -405.08827 1.5303458 1.7795086 0.481946 2.3295827 -405.08827 0 761300 -405.08827 -405.08827 -0.066806166 -0.54424928 -1.0289151 1.3727459 -405.08827 0 761400 -405.08827 -405.08827 -0.75935587 -1.1889916 0.21379596 -1.302872 -405.08827 0 761477 -405.08827 -405.08827 0.082120411 -0.0010043081 0.053253437 0.19411211 -405.08827 0 Loop time of 11.0092 on 1 procs for 522 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -405.087550451 -405.088274699 -405.088274699 Force two-norm initial, final = 0.710648 0.000187154 Force max component initial, final = 0.478801 0.000165674 Final line search alpha, max atom move = 0.25 4.14184e-05 Iterations, force evaluations = 522 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4392 | 9.4392 | 9.4392 | 0.0 | 85.74 Neigh | 0.46726 | 0.46726 | 0.46726 | 0.0 | 4.24 Comm | 0.28006 | 0.28006 | 0.28006 | 0.0 | 2.54 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.00 Modify | 0.021572 | 0.021572 | 0.021572 | 0.0 | 0.20 Other | | 0.8009 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43379 ave 43379 max 43379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43379 Ave neighs/atom = 373.957 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 : 761477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 761477 -405.01843 -405.01843 129.18554 -651.25205 424.52864 614.28004 -405.01843 0 761500 -405.01964 -405.01964 -18.588275 -39.81049 -26.793826 10.83949 -405.01964 0 761600 -405.01983 -405.01983 -1.2501259 -10.160298 -4.9677284 11.377649 -405.01983 0 761700 -405.01984 -405.01984 -0.023043372 1.4427886 2.2532047 -3.7651234 -405.01984 0 761800 -405.01984 -405.01984 -0.51910023 -2.3789302 -1.7140881 2.5357177 -405.01984 0 761900 -405.01984 -405.01984 -0.17857895 0.02041448 -0.20769553 -0.34845578 -405.01984 0 762000 -405.01984 -405.01984 0.87908446 0.27993171 3.0265542 -0.66923255 -405.01984 0 762100 -405.01984 -405.01984 -0.046861795 -0.082110515 -0.047305245 -0.011169624 -405.01984 0 762200 -405.01984 -405.01984 -0.00026664137 -0.0092085299 0.008430301 -2.1695174e-05 -405.01984 0 762285 -405.01984 -405.01984 5.1811711e-07 9.0810718e-07 2.7278523e-07 3.7345893e-07 -405.01984 0 Loop time of 17.3169 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 = -405.018425994 -405.019841287 -405.019841287 Force two-norm initial, final = 0.864757 1.47138e-09 Force max component initial, final = 0.555925 7.75639e-10 Final line search alpha, max atom move = 1 7.75639e-10 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.654 | 14.654 | 14.654 | 0.0 | 84.62 Neigh | 1.114 | 1.114 | 1.114 | 0.0 | 6.43 Comm | 0.52729 | 0.52729 | 0.52729 | 0.0 | 3.04 Output | 0.00038481 | 0.00038481 | 0.00038481 | 0.0 | 0.00 Modify | 0.001883 | 0.001883 | 0.001883 | 0.0 | 0.01 Other | | 1.019 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 130 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 762285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 762285 -404.93802 -404.93802 149.89209 -670.94342 396.83781 723.78187 -404.93802 0 762300 -404.93953 -404.93953 -28.87011 -86.192328 -15.780696 15.362693 -404.93953 0 762400 -404.93979 -404.93979 -6.256651 2.5720511 -28.321485 6.9794813 -404.93979 0 762500 -404.9398 -404.9398 0.025474469 -3.8897923 3.8707292 0.095486482 -404.9398 0 762600 -404.9398 -404.9398 -0.94567629 -2.7683 0.58210704 -0.65083597 -404.9398 0 762700 -404.9398 -404.9398 -0.60510091 0.16413354 -0.86135784 -1.1180784 -404.9398 0 762800 -404.9398 -404.9398 0.24946469 0.35411872 0.38720957 0.007065773 -404.9398 0 762900 -404.9398 -404.9398 0.0064058331 -0.059344579 0.06682681 0.011735269 -404.9398 0 763000 -404.9398 -404.9398 0.064109786 -0.0078734241 0.10022503 0.099977755 -404.9398 0 763100 -404.9398 -404.9398 0.0028168774 -0.0034624196 0.0027940524 0.0091189994 -404.9398 0 763200 -404.9398 -404.9398 0.00023692242 0.00034964837 -5.7939555e-05 0.00041905845 -404.9398 0 763300 -404.9398 -404.9398 5.3493494e-06 2.4260076e-05 -6.1345303e-06 -2.0774974e-06 -404.9398 0 763400 -404.9398 -404.9398 -2.6680867e-07 -2.6331668e-07 -2.8462723e-07 -2.524821e-07 -404.9398 0 763500 -404.9398 -404.9398 -2.2100727e-08 7.1905709e-09 -6.6257543e-08 -7.2352097e-09 -404.9398 0 763600 -404.9398 -404.9398 -5.2122294e-09 4.7690828e-10 6.2553532e-09 -2.236895e-08 -404.9398 0 763605 -404.9398 -404.9398 1.0113316e-09 5.9869721e-10 -2.0079326e-11 2.4553769e-09 -404.9398 0 Loop time of 27.3327 on 1 procs for 1320 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.938022247 -404.939797987 -404.939797987 Force two-norm initial, final = 0.931977 3.14256e-12 Force max component initial, final = 0.61797 2.09616e-12 Final line search alpha, max atom move = 1 2.09616e-12 Iterations, force evaluations = 1320 2640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.137 | 24.137 | 24.137 | 0.0 | 88.31 Neigh | 0.92365 | 0.92365 | 0.92365 | 0.0 | 3.38 Comm | 0.57099 | 0.57099 | 0.57099 | 0.0 | 2.09 Output | 0.00069666 | 0.00069666 | 0.00069666 | 0.0 | 0.00 Modify | 0.003051 | 0.003051 | 0.003051 | 0.0 | 0.01 Other | | 1.698 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43406 ave 43406 max 43406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43406 Ave neighs/atom = 374.19 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 : 763605 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 763605 -404.85532 -404.85532 162.53372 -644.1308 351.34705 780.3849 -404.85532 0 763700 -404.85715 -404.85715 -7.1664942 -9.0015514 -8.5653155 -3.9326158 -404.85715 0 763800 -404.85717 -404.85717 0.067554433 -1.68773 1.8826658 0.0077275506 -404.85717 0 763900 -404.85717 -404.85717 -0.12029016 -0.06073511 -1.397659 1.0975236 -404.85717 0 764000 -404.85717 -404.85717 0.59489916 -0.34569519 1.9220087 0.20838402 -404.85717 0 764100 -404.85717 -404.85717 -0.036166565 -0.16386053 -0.25822413 0.31358496 -404.85717 0 764200 -404.85717 -404.85717 -0.093634981 -0.1126886 -0.14835943 -0.019856912 -404.85717 0 764300 -404.85717 -404.85717 -0.021211749 -0.00044645827 0.00093804347 -0.064126831 -404.85717 0 764400 -404.85717 -404.85717 -0.024780852 -0.027925887 -0.0095702435 -0.036846426 -404.85717 0 764500 -404.85717 -404.85717 -0.0022547907 -0.0019947248 -0.0044573395 -0.000312308 -404.85717 0 764600 -404.85717 -404.85717 -8.4747816e-05 -0.00032943617 -3.1558646e-05 0.00010675137 -404.85717 0 764700 -404.85717 -404.85717 4.5453004e-06 4.7480587e-06 4.313944e-06 4.5738986e-06 -404.85717 0 764769 -404.85717 -404.85717 6.3345809e-08 1.3195503e-07 1.0711508e-08 4.7370892e-08 -404.85717 0 Loop time of 23.8304 on 1 procs for 1164 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.855317867 -404.857174761 -404.857174761 Force two-norm initial, final = 0.939898 1.21264e-10 Force max component initial, final = 0.666381 1.12728e-10 Final line search alpha, max atom move = 1 1.12728e-10 Iterations, force evaluations = 1164 2328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.068 | 21.068 | 21.068 | 0.0 | 88.41 Neigh | 0.53124 | 0.53124 | 0.53124 | 0.0 | 2.23 Comm | 0.49611 | 0.49611 | 0.49611 | 0.0 | 2.08 Output | 0.00055218 | 0.00055218 | 0.00055218 | 0.0 | 0.00 Modify | 0.023043 | 0.023043 | 0.023043 | 0.0 | 0.10 Other | | 1.712 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 764769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 764769 -404.77813 -404.77813 144.26185 -582.86803 296.36167 719.29192 -404.77813 0 764800 -404.77958 -404.77958 14.679546 -30.388362 22.246312 52.180688 -404.77958 0 764900 -404.77971 -404.77971 -3.8708 7.6207109 -22.593602 3.3604911 -404.77971 0 765000 -404.77971 -404.77971 1.4954859 0.20504448 0.52290554 3.7585077 -404.77971 0 765100 -404.77971 -404.77971 -0.32712866 0.21202785 0.35170424 -1.5451181 -404.77971 0 765200 -404.77971 -404.77971 -0.057423794 0.00031050132 0.042034991 -0.21461687 -404.77971 0 765300 -404.77971 -404.77971 0.074420146 -0.0085180005 0.17449923 0.05727921 -404.77971 0 765400 -404.77971 -404.77971 0.028034164 0.041316058 0.015127245 0.027659189 -404.77971 0 765500 -404.77971 -404.77971 -0.0091038141 -0.015440827 -0.0061594968 -0.0057111182 -404.77971 0 765600 -404.77971 -404.77971 -0.005442401 -0.014847345 -0.010030819 0.0085509604 -404.77971 0 765700 -404.77971 -404.77971 -0.0035820951 -0.0051067833 -0.0062041958 0.00056469378 -404.77971 0 765800 -404.77971 -404.77971 -0.0043483384 0.0013425369 -0.0059950208 -0.0083925313 -404.77971 0 765900 -404.77971 -404.77971 -9.1714607e-07 -1.9593116e-05 1.5156029e-05 1.6856496e-06 -404.77971 0 766000 -404.77971 -404.77971 6.2251038e-08 -6.6809883e-08 5.2251937e-08 2.0131106e-07 -404.77971 0 766032 -404.77971 -404.77971 -4.7183811e-08 -1.483324e-07 -3.8414589e-08 4.5195557e-08 -404.77971 0 Loop time of 25.9114 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 = -404.778130324 -404.779713339 -404.779713339 Force two-norm initial, final = 0.854425 1.37251e-10 Force max component initial, final = 0.614292 1.26729e-10 Final line search alpha, max atom move = 1 1.26729e-10 Iterations, force evaluations = 1263 2526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.044 | 23.044 | 23.044 | 0.0 | 88.94 Neigh | 0.54894 | 0.54894 | 0.54894 | 0.0 | 2.12 Comm | 0.61947 | 0.61947 | 0.61947 | 0.0 | 2.39 Output | 0.016873 | 0.016873 | 0.016873 | 0.0 | 0.07 Modify | 0.0028961 | 0.0028961 | 0.0028961 | 0.0 | 0.01 Other | | 1.679 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43406 ave 43406 max 43406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43406 Ave neighs/atom = 374.19 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 : 766032 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 766032 -404.71231 -404.71231 138.64875 -465.34002 245.40581 635.88046 -404.71231 0 766100 -404.71345 -404.71345 -1.1994933 12.438798 -7.3951942 -8.6420838 -404.71345 0 766200 -404.71348 -404.71348 6.4005569 3.7889954 13.651727 1.7609483 -404.71348 0 766300 -404.71348 -404.71348 0.036695671 0.52480927 0.023907131 -0.43862939 -404.71348 0 766400 -404.71349 -404.71349 -0.75988694 0.93756948 -1.8403458 -1.3768845 -404.71349 0 766500 -404.71349 -404.71349 0.14817194 0.08349 0.20505789 0.15596792 -404.71349 0 766600 -404.71349 -404.71349 0.051731371 0.052053869 0.032721057 0.070419186 -404.71349 0 766700 -404.71349 -404.71349 0.021635158 -0.0029540201 0.070825759 -0.0029662641 -404.71349 0 766800 -404.71349 -404.71349 0.00089918902 0.0018694913 -0.0068699669 0.0076980427 -404.71349 0 766900 -404.71349 -404.71349 8.2631416e-07 1.972045e-07 1.2911666e-07 2.1526213e-06 -404.71349 0 767000 -404.71349 -404.71349 -6.6344439e-08 -5.1461214e-08 -1.1542625e-07 -3.2145852e-08 -404.71349 0 767062 -404.71349 -404.71349 -5.4649969e-10 -5.1828196e-09 -1.4955739e-09 5.0388945e-09 -404.71349 0 Loop time of 21.2355 on 1 procs for 1030 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.71231277 -404.713485225 -404.713485225 Force two-norm initial, final = 0.725884 9.7688e-12 Force max component initial, final = 0.543123 4.42822e-12 Final line search alpha, max atom move = 1 4.42822e-12 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.009 | 19.009 | 19.009 | 0.0 | 89.52 Neigh | 0.50648 | 0.50648 | 0.50648 | 0.0 | 2.39 Comm | 0.54733 | 0.54733 | 0.54733 | 0.0 | 2.58 Output | 0.00048065 | 0.00048065 | 0.00048065 | 0.0 | 0.00 Modify | 0.0022478 | 0.0022478 | 0.0022478 | 0.0 | 0.01 Other | | 1.17 | | | 5.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43370 ave 43370 max 43370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43370 Ave neighs/atom = 373.879 Neighbor list builds = 70 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 767062 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 767062 -404.6622 -404.6622 99.737865 -350.67098 176.74971 473.13486 -404.6622 0 767100 -404.66282 -404.66282 45.06382 25.80709 73.519272 35.865099 -404.66282 0 767200 -404.66286 -404.66286 -3.3367608 -4.8799521 -5.6078147 0.47748434 -404.66286 0 767300 -404.66286 -404.66286 0.2203032 0.78209984 2.0183438 -2.139534 -404.66286 0 767400 -404.66286 -404.66286 0.59549967 0.77423603 1.9633036 -0.95104058 -404.66286 0 767500 -404.66286 -404.66286 -0.10481363 -0.17281359 -0.24217973 0.10055244 -404.66286 0 767600 -404.66286 -404.66286 -0.043315322 0.0010163837 0.024429708 -0.15539206 -404.66286 0 767700 -404.66286 -404.66286 -0.023168085 -0.047526311 -0.031214514 0.0092365714 -404.66286 0 767800 -404.66286 -404.66286 0.0017419364 -0.0007129755 0.0043834585 0.0015553263 -404.66286 0 767900 -404.66286 -404.66286 4.1753248e-07 -2.5662791e-06 8.5479417e-06 -4.7290651e-06 -404.66286 0 768000 -404.66286 -404.66286 -1.7382342e-08 -2.1214322e-08 -1.7438884e-08 -1.349382e-08 -404.66286 0 768096 -404.66286 -404.66286 1.2817327e-09 5.6961465e-09 -4.4775455e-11 -1.8061729e-09 -404.66286 0 Loop time of 21.1972 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 = -404.662200587 -404.662864495 -404.662864495 Force two-norm initial, final = 0.541403 5.54029e-12 Force max component initial, final = 0.404164 4.86694e-12 Final line search alpha, max atom move = 1 4.86694e-12 Iterations, force evaluations = 1034 2068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.881 | 18.881 | 18.881 | 0.0 | 89.07 Neigh | 0.55397 | 0.55397 | 0.55397 | 0.0 | 2.61 Comm | 0.49421 | 0.49421 | 0.49421 | 0.0 | 2.33 Output | 0.00048804 | 0.00048804 | 0.00048804 | 0.0 | 0.00 Modify | 0.022702 | 0.022702 | 0.022702 | 0.0 | 0.11 Other | | 1.245 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43370 ave 43370 max 43370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43370 Ave neighs/atom = 373.879 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 : 768096 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 768096 -404.63067 -404.63067 66.961816 -208.29433 97.869841 311.30994 -404.63067 0 768100 -404.63084 -404.63084 30.093956 73.837789 -94.071281 110.51536 -404.63084 0 768200 -404.63093 -404.63093 2.7232804 -0.024914926 16.397003 -8.2022473 -404.63093 0 768300 -404.63094 -404.63094 -1.4051762 -1.7566393 -3.367938 0.90904875 -404.63094 0 768400 -404.63094 -404.63094 -0.041668979 -0.055881971 0.066983058 -0.13610802 -404.63094 0 768500 -404.63094 -404.63094 -0.25133983 -0.26000376 -0.28937833 -0.20463741 -404.63094 0 768600 -404.63094 -404.63094 -0.030515332 -0.031630999 -0.052605906 -0.007309092 -404.63094 0 768700 -404.63094 -404.63094 -0.025300926 -0.025671171 -0.021299327 -0.02893228 -404.63094 0 768800 -404.63094 -404.63094 4.3037287e-05 0.0042743352 -0.0037248092 -0.00042041412 -404.63094 0 768900 -404.63094 -404.63094 -1.412893e-06 -9.8720807e-07 -1.7083214e-06 -1.5431497e-06 -404.63094 0 769000 -404.63094 -404.63094 8.4482082e-10 -8.8220932e-09 -1.6079242e-08 2.7435798e-08 -404.63094 0 769094 -404.63094 -404.63094 -7.2482125e-09 -4.832744e-09 1.2420516e-08 -2.933241e-08 -404.63094 0 Loop time of 20.3938 on 1 procs for 998 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.630667617 -404.630936702 -404.630936702 Force two-norm initial, final = 0.340892 2.8943e-11 Force max component initial, final = 0.265951 2.50575e-11 Final line search alpha, max atom move = 1 2.50575e-11 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.18 | 18.18 | 18.18 | 0.0 | 89.14 Neigh | 0.38749 | 0.38749 | 0.38749 | 0.0 | 1.90 Comm | 0.60787 | 0.60787 | 0.60787 | 0.0 | 2.98 Output | 0.0004909 | 0.0004909 | 0.0004909 | 0.0 | 0.00 Modify | 0.0022893 | 0.0022893 | 0.0022893 | 0.0 | 0.01 Other | | 1.216 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 769094 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769094 -404.61956 -404.61956 20.957901 -80.125211 35.67348 107.32543 -404.61956 0 769100 -404.61959 -404.61959 -8.9768525 -5.3541741 -3.2695618 -18.306822 -404.61959 0 769200 -404.6196 -404.6196 3.1966667 3.7408826 4.4667197 1.3823979 -404.6196 0 769300 -404.6196 -404.6196 0.1131005 0.68393737 -0.30041838 -0.044217488 -404.6196 0 769400 -404.6196 -404.6196 0.93585028 2.8238242 -0.61163461 0.59536123 -404.6196 0 769500 -404.6196 -404.6196 -0.2252937 -0.16236234 -0.10909743 -0.40442134 -404.6196 0 769600 -404.6196 -404.6196 -0.06353886 0.060129319 -0.25520658 0.0044606835 -404.6196 0 769700 -404.6196 -404.6196 -0.0035934641 -0.0049702725 0.0052174357 -0.011027556 -404.6196 0 769734 -404.6196 -404.6196 -0.0028469989 0.00050838785 -0.0086957199 -0.00035366473 -404.6196 0 Loop time of 12.8889 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 = -404.619563083 -404.619602081 -404.619602081 Force two-norm initial, final = 0.122481 8.36852e-06 Force max component initial, final = 0.0916929 7.42914e-06 Final line search alpha, max atom move = 1 7.42914e-06 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.592 | 11.592 | 11.592 | 0.0 | 89.94 Neigh | 0.11743 | 0.11743 | 0.11743 | 0.0 | 0.91 Comm | 0.37138 | 0.37138 | 0.37138 | 0.0 | 2.88 Output | 0.00032187 | 0.00032187 | 0.00032187 | 0.0 | 0.00 Modify | 0.021803 | 0.021803 | 0.021803 | 0.0 | 0.17 Other | | 0.786 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 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 : 769734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 769734 -404.62952 -404.62952 4.350417 93.417424 -13.414012 -66.952161 -404.62952 0 769800 -404.62955 -404.62955 -2.9014987 2.5070735 -2.9944652 -8.2171046 -404.62955 0 769900 -404.62955 -404.62955 0.94441518 -0.076695672 1.7858887 1.1240525 -404.62955 0 770000 -404.62955 -404.62955 -0.68455625 -0.54543074 -0.55054675 -0.95769127 -404.62955 0 770100 -404.62955 -404.62955 0.026423222 0.15932623 -0.02528888 -0.05476769 -404.62955 0 770200 -404.62955 -404.62955 -0.049144351 -0.044090278 -0.032692599 -0.070650178 -404.62955 0 770300 -404.62955 -404.62955 0.0036548239 0.050961346 -0.0084290733 -0.031567801 -404.62955 0 770400 -404.62955 -404.62955 0.0026274952 0.0011102003 0.0028577014 0.003914584 -404.62955 0 770500 -404.62955 -404.62955 -2.8446938e-07 -2.0862567e-06 1.4208179e-06 -1.8796933e-07 -404.62955 0 770526 -404.62955 -404.62955 5.1743785e-08 6.6768007e-08 3.8780413e-08 4.9682933e-08 -404.62955 0 Loop time of 15.9027 on 1 procs for 792 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.629518186 -404.629550286 -404.629550286 Force two-norm initial, final = 0.103299 9.81159e-11 Force max component initial, final = 0.0798121 5.70419e-11 Final line search alpha, max atom move = 1 5.70419e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.421 | 14.421 | 14.421 | 0.0 | 90.68 Neigh | 0.077809 | 0.077809 | 0.077809 | 0.0 | 0.49 Comm | 0.33436 | 0.33436 | 0.33436 | 0.0 | 2.10 Output | 0.00038791 | 0.00038791 | 0.00038791 | 0.0 | 0.00 Modify | 0.0018163 | 0.0018163 | 0.0018163 | 0.0 | 0.01 Other | | 1.068 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43446 ave 43446 max 43446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43446 Ave neighs/atom = 374.534 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 : 770526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 770526 -404.65997 -404.65997 -47.716841 217.22289 -88.101133 -272.27228 -404.65997 0 770600 -404.66022 -404.66022 -3.886502 -24.244765 -0.20736851 12.792628 -404.66022 0 770700 -404.66022 -404.66022 -0.89427229 -3.0713109 -3.8520471 4.2405411 -404.66022 0 770800 -404.66023 -404.66023 -0.40485655 -0.62451527 1.0144677 -1.604522 -404.66023 0 770900 -404.66023 -404.66023 -0.36385412 -0.64453182 -0.19373974 -0.2532908 -404.66023 0 771000 -404.66023 -404.66023 -0.00098960072 -0.00061286088 0.013990571 -0.016346512 -404.66023 0 771100 -404.66023 -404.66023 -0.0010465937 -0.00064503291 -0.0015821483 -0.00091259983 -404.66023 0 771200 -404.66023 -404.66023 -5.2208066e-06 -0.0001840036 3.3062811e-05 0.00013527837 -404.66023 0 771296 -404.66023 -404.66023 2.5996475e-07 1.219787e-06 8.2664299e-07 -1.2665358e-06 -404.66023 0 Loop time of 15.813 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 = -404.659974318 -404.66022582 -404.66022582 Force two-norm initial, final = 0.317336 1.67393e-09 Force max component initial, final = 0.232619 1.08213e-09 Final line search alpha, max atom move = 1 1.08213e-09 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.159 | 14.159 | 14.159 | 0.0 | 89.54 Neigh | 0.55506 | 0.55506 | 0.55506 | 0.0 | 3.51 Comm | 0.35645 | 0.35645 | 0.35645 | 0.0 | 2.25 Output | 0.020641 | 0.020641 | 0.020641 | 0.0 | 0.13 Modify | 0.0017159 | 0.0017159 | 0.0017159 | 0.0 | 0.01 Other | | 0.7203 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 771296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771296 -404.70919 -404.70919 -104.96116 331.7395 -187.63051 -458.99248 -404.70919 0 771300 -404.70959 -404.70959 231.61003 307.20098 114.08032 273.54878 -404.70959 0 771400 -404.70984 -404.70984 -1.2371773 2.7122411 -11.765774 5.342001 -404.70984 0 771500 -404.70985 -404.70985 -0.96908568 0.00024225284 0.11899079 -3.0264901 -404.70985 0 771600 -404.70985 -404.70985 -0.42400423 0.82721571 0.17783187 -2.2770603 -404.70985 0 771700 -404.70985 -404.70985 -0.22972735 -0.066508649 -0.22065888 -0.40201453 -404.70985 0 771800 -404.70985 -404.70985 0.0087543038 -0.041746526 0.17317353 -0.1051641 -404.70985 0 771866 -404.70985 -404.70985 -0.0053165837 -0.011622595 -0.0067488428 0.0024216866 -404.70985 0 Loop time of 12.1898 on 1 procs for 570 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.709191572 -404.709846676 -404.709846676 Force two-norm initial, final = 0.525576 1.18103e-05 Force max component initial, final = 0.392127 9.92706e-06 Final line search alpha, max atom move = 1 9.92706e-06 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.498 | 10.498 | 10.498 | 0.0 | 86.12 Neigh | 0.72304 | 0.72304 | 0.72304 | 0.0 | 5.93 Comm | 0.27248 | 0.27248 | 0.27248 | 0.0 | 2.24 Output | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.00 Modify | 0.017707 | 0.017707 | 0.017707 | 0.0 | 0.15 Other | | 0.6781 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43452 ave 43452 max 43452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43452 Ave neighs/atom = 374.586 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 : 771866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 771866 -404.77426 -404.77426 -140.65626 441.04886 -252.50036 -610.51726 -404.77426 0 771900 -404.77527 -404.77527 9.4040325 -16.700023 58.798233 -13.886112 -404.77527 0 772000 -404.7754 -404.7754 -6.4495684 1.3285186 0.47870757 -21.155931 -404.7754 0 772100 -404.7754 -404.7754 3.4586694 4.4400431 2.715145 3.2208203 -404.7754 0 772200 -404.7754 -404.7754 1.1737232 0.19767676 2.2029003 1.1205927 -404.7754 0 772300 -404.7754 -404.7754 -0.08013598 0.29079236 -0.090010575 -0.44118973 -404.7754 0 772400 -404.7754 -404.7754 -0.024761218 -0.01554363 -0.0078529644 -0.05088706 -404.7754 0 772500 -404.7754 -404.7754 8.2379781e-05 -0.00039590983 0.0010433766 -0.00040032741 -404.7754 0 772600 -404.7754 -404.7754 4.3827669e-07 6.8552116e-06 -6.7801682e-06 1.2397868e-06 -404.7754 0 772700 -404.7754 -404.7754 1.0690692e-09 1.6712946e-09 -5.5259812e-10 2.0885112e-09 -404.7754 0 772732 -404.7754 -404.7754 8.74141e-09 1.8872716e-08 2.2835651e-09 5.0679485e-09 -404.7754 0 Loop time of 18.0287 on 1 procs for 866 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.774263222 -404.775402227 -404.775402227 Force two-norm initial, final = 0.69899 1.86698e-11 Force max component initial, final = 0.521531 1.61167e-11 Final line search alpha, max atom move = 1 1.61167e-11 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.627 | 15.627 | 15.627 | 0.0 | 86.68 Neigh | 0.64392 | 0.64392 | 0.64392 | 0.0 | 3.57 Comm | 0.53147 | 0.53147 | 0.53147 | 0.0 | 2.95 Output | 0.00042892 | 0.00042892 | 0.00042892 | 0.0 | 0.00 Modify | 0.063127 | 0.063127 | 0.063127 | 0.0 | 0.35 Other | | 1.162 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43484 ave 43484 max 43484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43484 Ave neighs/atom = 374.862 Neighbor list builds = 82 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 772732 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 772732 -404.85076 -404.85076 -154.88568 541.50017 -296.56603 -709.59118 -404.85076 0 772800 -404.85228 -404.85228 -2.674566 17.324759 -26.449105 1.1006476 -404.85228 0 772900 -404.85232 -404.85232 1.1825394 12.510014 -9.8429472 0.8805514 -404.85232 0 773000 -404.85232 -404.85232 0.41732249 0.55268337 -1.5287442 2.2280283 -404.85232 0 773100 -404.85232 -404.85232 -0.76615573 -0.91064472 -2.1171059 0.72928348 -404.85232 0 773200 -404.85232 -404.85232 -0.4244679 -0.29667167 -0.41673075 -0.56000127 -404.85232 0 773300 -404.85232 -404.85232 0.25765773 0.31727378 0.22532325 0.23037616 -404.85232 0 773400 -404.85232 -404.85232 0.043655829 0.058313256 0.02411493 0.0485393 -404.85232 0 773500 -404.85232 -404.85232 -0.010745561 -0.0055814442 -0.005787012 -0.020868227 -404.85232 0 773600 -404.85232 -404.85232 -0.00039562265 4.6574296e-05 -0.0011101316 -0.00012331062 -404.85232 0 773700 -404.85232 -404.85232 -2.4872771e-07 3.4240394e-07 2.9426439e-06 -4.0312309e-06 -404.85232 0 773781 -404.85232 -404.85232 -4.6929572e-08 -1.4240747e-07 1.6112946e-07 -1.5951071e-07 -404.85232 0 Loop time of 21.9613 on 1 procs for 1049 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.850755653 -404.85232169 -404.85232169 Force two-norm initial, final = 0.826748 2.29714e-10 Force max component initial, final = 0.606093 1.37631e-10 Final line search alpha, max atom move = 1 1.37631e-10 Iterations, force evaluations = 1049 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.878 | 18.878 | 18.878 | 0.0 | 85.96 Neigh | 1.0581 | 1.0581 | 1.0581 | 0.0 | 4.82 Comm | 0.69219 | 0.69219 | 0.69219 | 0.0 | 3.15 Output | 0.00049305 | 0.00049305 | 0.00049305 | 0.0 | 0.00 Modify | 0.022717 | 0.022717 | 0.022717 | 0.0 | 0.10 Other | | 1.31 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43504 ave 43504 max 43504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43504 Ave neighs/atom = 375.034 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 : 773781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 773781 -404.93284 -404.93284 -145.81006 631.47411 -335.1549 -733.74939 -404.93284 0 773800 -404.93435 -404.93435 -11.804452 -58.017784 -12.665951 35.270379 -404.93435 0 773900 -404.93461 -404.93461 15.795244 21.776122 -15.313939 40.92355 -404.93461 0 774000 -404.93461 -404.93461 -1.3735299 -0.98322067 -1.1621317 -1.9752373 -404.93461 0 774100 -404.93461 -404.93461 0.096351416 0.11855995 -0.5944389 0.7649332 -404.93461 0 774200 -404.93461 -404.93461 0.91004852 0.53911256 0.39775176 1.7932812 -404.93461 0 774300 -404.93461 -404.93461 -0.18895367 -0.19332113 -0.035012705 -0.33852717 -404.93461 0 774333 -404.93461 -404.93461 0.032889488 0.02649843 0.095597751 -0.023427718 -404.93461 0 Loop time of 11.7065 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 = -404.932843897 -404.934612141 -404.934612141 Force two-norm initial, final = 0.898959 8.75846e-05 Force max component initial, final = 0.626645 8.16487e-05 Final line search alpha, max atom move = 1 8.16487e-05 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9794 | 9.9794 | 9.9794 | 0.0 | 85.25 Neigh | 0.62785 | 0.62785 | 0.62785 | 0.0 | 5.36 Comm | 0.44845 | 0.44845 | 0.44845 | 0.0 | 3.83 Output | 0.016599 | 0.016599 | 0.016599 | 0.0 | 0.14 Modify | 0.0013056 | 0.0013056 | 0.0013056 | 0.0 | 0.01 Other | | 0.6328 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43524 ave 43524 max 43524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43524 Ave neighs/atom = 375.207 Neighbor list builds = 76 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 774333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 774333 -405.01286 -405.01286 -165.49108 634.65196 -390.1345 -740.9907 -405.01286 0 774400 -405.01455 -405.01455 3.5865071 -1.7712852 -14.142062 26.672869 -405.01455 0 774500 -405.01461 -405.01461 5.6620388 -2.3592491 18.081669 1.2636967 -405.01461 0 774600 -405.01462 -405.01462 1.6821902 2.738761 1.2015846 1.1062249 -405.01462 0 774700 -405.01462 -405.01462 -1.4344976 -1.3620016 -1.4513105 -1.4901806 -405.01462 0 774800 -405.01462 -405.01462 0.12149969 -0.093344745 -0.063490353 0.52133417 -405.01462 0 774900 -405.01462 -405.01462 0.26400027 0.46223842 0.036358961 0.29340342 -405.01462 0 775000 -405.01462 -405.01462 -0.1809161 -0.048106473 -0.1443892 -0.35025263 -405.01462 0 775100 -405.01462 -405.01462 0.00040927265 0.0033992395 -0.0033605666 0.0011891451 -405.01462 0 775183 -405.01462 -405.01462 -1.0353954e-06 1.1201074e-05 -9.5748649e-06 -4.7323956e-06 -405.01462 0 Loop time of 18.3214 on 1 procs for 850 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.012859965 -405.014617653 -405.014617653 Force two-norm initial, final = 0.919628 1.94398e-08 Force max component initial, final = 0.632751 9.56035e-09 Final line search alpha, max atom move = 1 9.56035e-09 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.312 | 15.312 | 15.312 | 0.0 | 83.57 Neigh | 1.3408 | 1.3408 | 1.3408 | 0.0 | 7.32 Comm | 0.47203 | 0.47203 | 0.47203 | 0.0 | 2.58 Output | 0.00038075 | 0.00038075 | 0.00038075 | 0.0 | 0.00 Modify | 0.0018742 | 0.0018742 | 0.0018742 | 0.0 | 0.01 Other | | 1.195 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7236 ave 7236 max 7236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43512 ave 43512 max 43512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43512 Ave neighs/atom = 375.103 Neighbor list builds = 160 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 775183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 775183 -405.08195 -405.08195 -132.03151 627.24001 -410.93691 -612.39763 -405.08195 0 775200 -405.083 -405.083 -72.792579 -115.14168 -4.1562542 -99.079798 -405.083 0 775300 -405.08328 -405.08328 4.0841139 6.6332047 24.265709 -18.646572 -405.08328 0 775400 -405.08329 -405.08329 -0.55317398 -0.12160168 1.6155278 -3.1534481 -405.08329 0 775500 -405.08329 -405.08329 0.25994958 1.2369899 0.62988371 -1.0870249 -405.08329 0 775600 -405.08329 -405.08329 -0.0082369773 -0.26710761 -0.17666805 0.41906473 -405.08329 0 775700 -405.08329 -405.08329 0.48151349 1.0800874 0.1670566 0.19739646 -405.08329 0 775800 -405.08329 -405.08329 0.11581813 0.2776679 0.14384049 -0.074054004 -405.08329 0 775900 -405.08329 -405.08329 0.009732484 -0.012854021 -0.039948247 0.08199972 -405.08329 0 776000 -405.08329 -405.08329 -0.0095765225 -0.01832558 -0.025514149 0.015110161 -405.08329 0 776100 -405.08329 -405.08329 1.5264321e-05 3.4831351e-05 -4.3963719e-06 1.5357984e-05 -405.08329 0 776165 -405.08329 -405.08329 3.690294e-09 7.3661242e-09 2.0912072e-09 1.6135506e-09 -405.08329 0 Loop time of 20.5899 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 = -405.081952438 -405.083290307 -405.083290307 Force two-norm initial, final = 0.844565 2.18513e-11 Force max component initial, final = 0.535544 6.28558e-12 Final line search alpha, max atom move = 1 6.28558e-12 Iterations, force evaluations = 982 1964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.851 | 17.851 | 17.851 | 0.0 | 86.70 Neigh | 0.95525 | 0.95525 | 0.95525 | 0.0 | 4.64 Comm | 0.57571 | 0.57571 | 0.57571 | 0.0 | 2.80 Output | 0.00048232 | 0.00048232 | 0.00048232 | 0.0 | 0.00 Modify | 0.002301 | 0.002301 | 0.002301 | 0.0 | 0.01 Other | | 1.205 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43504 ave 43504 max 43504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43504 Ave neighs/atom = 375.034 Neighbor list builds = 106 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 776165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776165 -405.13041 -405.13041 -90.637318 560.4317 -413.49932 -418.84433 -405.13041 0 776200 -405.13108 -405.13108 -2.5244963 -10.215969 0.21683371 2.4256461 -405.13108 0 776300 -405.13112 -405.13112 -5.9222885 -9.8847252 -2.1369538 -5.7451866 -405.13112 0 776400 -405.13112 -405.13112 -3.747301 -5.6326307 -3.4081129 -2.2011595 -405.13112 0 776500 -405.13112 -405.13112 0.10756776 -0.080560272 0.088638813 0.31462474 -405.13112 0 776600 -405.13112 -405.13112 -0.11862388 -0.22292676 -0.17160316 0.038658289 -405.13112 0 776700 -405.13112 -405.13112 0.026653821 0.015895831 0.018568343 0.04549729 -405.13112 0 776800 -405.13112 -405.13112 0.02321283 0.022633603 0.0067778255 0.040227061 -405.13112 0 776900 -405.13112 -405.13112 0.019610315 -0.0054375132 0.030153356 0.034115101 -405.13112 0 776952 -405.13112 -405.13112 0.016887627 0.026756635 0.015597952 0.008308295 -405.13112 0 Loop time of 16.4055 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 = -405.130407741 -405.131123571 -405.131123571 Force two-norm initial, final = 0.704434 3.03426e-05 Force max component initial, final = 0.4784 2.2831e-05 Final line search alpha, max atom move = 1 2.2831e-05 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.5 | 14.5 | 14.5 | 0.0 | 88.39 Neigh | 0.43509 | 0.43509 | 0.43509 | 0.0 | 2.65 Comm | 0.46583 | 0.46583 | 0.46583 | 0.0 | 2.84 Output | 0.016692 | 0.016692 | 0.016692 | 0.0 | 0.10 Modify | 0.0017698 | 0.0017698 | 0.0017698 | 0.0 | 0.01 Other | | 0.986 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43502 ave 43502 max 43502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43502 Ave neighs/atom = 375.017 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 776952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 776952 -405.14913 -405.14913 -26.914072 452.0399 -395.25024 -137.53188 -405.14913 0 777000 -405.14931 -405.14931 2.4219993 -8.647175 7.9605308 7.9526423 -405.14931 0 777100 -405.14931 -405.14931 0.72075652 -1.2756521 -1.0415738 4.4794955 -405.14931 0 777200 -405.14931 -405.14931 -0.14789067 2.1165074 -4.3498138 1.7896343 -405.14931 0 777300 -405.14931 -405.14931 -0.067376422 -0.10002317 0.087039183 -0.18914528 -405.14931 0 777400 -405.14931 -405.14931 0.0027197702 0.0061251003 0.010364054 -0.0083298434 -405.14931 0 777500 -405.14931 -405.14931 -0.01529893 -0.015539182 -0.012622812 -0.017734796 -405.14931 0 777600 -405.14931 -405.14931 0.00025668125 -0.001380439 -0.00082024569 0.0029707285 -405.14931 0 777700 -405.14931 -405.14931 0.00015156861 0.00046458885 -8.8576153e-05 7.8693122e-05 -405.14931 0 777800 -405.14931 -405.14931 8.8374942e-09 -6.7349115e-09 4.1093133e-08 -7.8457389e-09 -405.14931 0 777897 -405.14931 -405.14931 -1.1025211e-09 -7.9886683e-10 -2.1920049e-10 -2.2894959e-09 -405.14931 0 Loop time of 19.1208 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 = -405.149129278 -405.149312781 -405.149312781 Force two-norm initial, final = 0.5283 3.81127e-12 Force max component initial, final = 0.385841 1.95427e-12 Final line search alpha, max atom move = 1 1.95427e-12 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.262 | 17.262 | 17.262 | 0.0 | 90.28 Neigh | 0.22888 | 0.22888 | 0.22888 | 0.0 | 1.20 Comm | 0.29019 | 0.29019 | 0.29019 | 0.0 | 1.52 Output | 0.00045085 | 0.00045085 | 0.00045085 | 0.0 | 0.00 Modify | 0.002141 | 0.002141 | 0.002141 | 0.0 | 0.01 Other | | 1.337 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43462 ave 43462 max 43462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43462 Ave neighs/atom = 374.672 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 : 777897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 777897 -405.13149 -405.13149 30.208254 313.01752 -372.48162 150.08887 -405.13149 0 777900 -405.13156 -405.13156 -40.896905 -140.88551 -56.305839 74.500637 -405.13156 0 778000 -405.13165 -405.13165 -1.6650181 -6.7389268 -2.0904057 3.8342781 -405.13165 0 778100 -405.13165 -405.13165 -2.6162198 -3.3211171 -5.7542552 1.2267129 -405.13165 0 778200 -405.13165 -405.13165 -0.12068298 0.096748142 -0.030510445 -0.42828665 -405.13165 0 778300 -405.13165 -405.13165 -0.38434676 -0.68072142 -0.30804133 -0.16427754 -405.13165 0 778400 -405.13165 -405.13165 0.055356745 0.0091664509 0.077015921 0.079887864 -405.13165 0 778500 -405.13165 -405.13165 0.035434925 0.04838087 -0.016144651 0.074068557 -405.13165 0 778600 -405.13165 -405.13165 -0.013104378 -0.015297499 0.025986849 -0.050002483 -405.13165 0 778700 -405.13165 -405.13165 1.6787579e-06 7.8640689e-06 1.7164414e-05 -1.9992209e-05 -405.13165 0 778734 -405.13165 -405.13165 9.8705798e-07 3.6238782e-06 -2.4176809e-06 1.7549767e-06 -405.13165 0 Loop time of 16.9693 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 = -405.131494735 -405.13165231 -405.13165231 Force two-norm initial, final = 0.437771 1.91957e-08 Force max component initial, final = 0.317927 4.68971e-09 Final line search alpha, max atom move = 1 4.68971e-09 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.244 | 15.244 | 15.244 | 0.0 | 89.83 Neigh | 0.12296 | 0.12296 | 0.12296 | 0.0 | 0.72 Comm | 0.48513 | 0.48513 | 0.48513 | 0.0 | 2.86 Output | 0.00041151 | 0.00041151 | 0.00041151 | 0.0 | 0.00 Modify | 0.022443 | 0.022443 | 0.022443 | 0.0 | 0.13 Other | | 1.094 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43450 ave 43450 max 43450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43450 Ave neighs/atom = 374.569 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 : 778734 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 778734 -405.07488 -405.07488 96.21362 146.38079 -325.77142 468.03149 -405.07488 0 778800 -405.07567 -405.07567 34.73358 29.581607 29.845869 44.773263 -405.07567 0 778900 -405.07571 -405.07571 2.0301272 -2.1665271 5.1100563 3.1468522 -405.07571 0 779000 -405.07571 -405.07571 -0.64206375 2.0791887 -3.7089715 -0.29640851 -405.07571 0 779100 -405.07571 -405.07571 0.64371794 0.15691265 0.55640119 1.21784 -405.07571 0 779200 -405.07571 -405.07571 0.59365717 -0.28227706 -0.23979596 2.3030445 -405.07571 0 779300 -405.07571 -405.07571 0.016275885 0.092834874 0.12393041 -0.16793763 -405.07571 0 779400 -405.07571 -405.07571 0.012370249 0.0077074102 0.000962736 0.028440601 -405.07571 0 779476 -405.07571 -405.07571 5.7280913e-06 -0.00012765871 0.00012650591 1.833707e-05 -405.07571 0 Loop time of 15.7675 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 = -405.074884853 -405.075709309 -405.075709309 Force two-norm initial, final = 0.5234 5.12347e-07 Force max component initial, final = 0.399492 1.25672e-07 Final line search alpha, max atom move = 1 1.25672e-07 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.459 | 13.459 | 13.459 | 0.0 | 85.36 Neigh | 0.89372 | 0.89372 | 0.89372 | 0.0 | 5.67 Comm | 0.52714 | 0.52714 | 0.52714 | 0.0 | 3.34 Output | 0.020658 | 0.020658 | 0.020658 | 0.0 | 0.13 Modify | 0.0016565 | 0.0016565 | 0.0016565 | 0.0 | 0.01 Other | | 0.8652 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43442 ave 43442 max 43442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43442 Ave neighs/atom = 374.5 Neighbor list builds = 106 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 779476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 779476 -404.98145 -404.98145 172.34228 -36.180893 -260.97669 814.18442 -404.98145 0 779500 -404.98341 -404.98341 -32.81454 -26.594999 -17.758837 -54.089783 -404.98341 0 779600 -404.98364 -404.98364 -16.473276 4.2161026 -24.78267 -28.853262 -404.98364 0 779700 -404.98365 -404.98365 -0.15666647 -1.3700945 0.71215135 0.18794377 -404.98365 0 779800 -404.98365 -404.98365 0.54077848 0.46880407 3.1078747 -1.9543433 -404.98365 0 779900 -404.98365 -404.98365 0.3300539 0.99699077 0.014590003 -0.02141908 -404.98365 0 780000 -404.98365 -404.98365 -0.060262421 -0.050535734 -0.060877917 -0.06937361 -404.98365 0 780100 -404.98365 -404.98365 0.0061260058 0.029470694 0.023086212 -0.034178889 -404.98365 0 780130 -404.98365 -404.98365 -0.00058684926 0.014176491 0.016293686 -0.032230725 -404.98365 0 Loop time of 13.8377 on 1 procs for 654 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.981446485 -404.983646231 -404.983646231 Force two-norm initial, final = 0.769473 4.44669e-05 Force max component initial, final = 0.69501 2.75091e-05 Final line search alpha, max atom move = 1 2.75091e-05 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.934 | 11.934 | 11.934 | 0.0 | 86.24 Neigh | 0.6926 | 0.6926 | 0.6926 | 0.0 | 5.01 Comm | 0.23255 | 0.23255 | 0.23255 | 0.0 | 1.68 Output | 0.00036669 | 0.00036669 | 0.00036669 | 0.0 | 0.00 Modify | 0.0015795 | 0.0015795 | 0.0015795 | 0.0 | 0.01 Other | | 0.9768 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43462 ave 43462 max 43462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43462 Ave neighs/atom = 374.672 Neighbor list builds = 82 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 780130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 780130 -404.85801 -404.85801 246.7035 -190.12672 -203.09023 1133.3274 -404.85801 0 780200 -404.86187 -404.86187 -2.5347353 34.192404 -10.181208 -31.615403 -404.86187 0 780300 -404.86192 -404.86192 -0.62642669 2.9934492 -4.2872572 -0.58547201 -404.86192 0 780400 -404.86192 -404.86192 -1.8360294 2.8353451 -3.1371416 -5.2062917 -404.86192 0 780500 -404.86192 -404.86192 -0.51143487 -0.070370495 -0.52114716 -0.94278695 -404.86192 0 780600 -404.86192 -404.86192 0.14108022 -0.24709007 0.13896447 0.53136625 -404.86192 0 780700 -404.86192 -404.86192 -0.15126479 0.040165867 -0.37049946 -0.12346078 -404.86192 0 780800 -404.86192 -404.86192 -0.069233822 -0.046414801 -0.14183841 -0.019448251 -404.86192 0 780900 -404.86192 -404.86192 0.010154693 0.00038071968 0.022780047 0.0073033136 -404.86192 0 781000 -404.86192 -404.86192 0.0010078735 0.0034203231 -0.0011678397 0.00077113695 -404.86192 0 781100 -404.86192 -404.86192 0.00013815981 -0.00041271868 0.00040793715 0.00041926096 -404.86192 0 781190 -404.86192 -404.86192 3.0263517e-07 9.9557292e-06 8.0626173e-06 -1.7110441e-05 -404.86192 0 Loop time of 22.0073 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 = -404.858010683 -404.861922311 -404.861922311 Force two-norm initial, final = 1.04751 4.59526e-08 Force max component initial, final = 0.967577 1.46054e-08 Final line search alpha, max atom move = 1 1.46054e-08 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.099 | 19.099 | 19.099 | 0.0 | 86.79 Neigh | 0.79001 | 0.79001 | 0.79001 | 0.0 | 3.59 Comm | 0.62928 | 0.62928 | 0.62928 | 0.0 | 2.86 Output | 0.00047994 | 0.00047994 | 0.00047994 | 0.0 | 0.00 Modify | 0.022856 | 0.022856 | 0.022856 | 0.0 | 0.10 Other | | 1.466 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43446 ave 43446 max 43446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43446 Ave neighs/atom = 374.534 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 : 781190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 781190 -404.71403 -404.71403 286.42781 -343.15049 -165.46777 1367.9017 -404.71403 0 781200 -404.71819 -404.71819 47.716051 -33.153682 68.475236 107.8266 -404.71819 0 781300 -404.71938 -404.71938 0.61545574 0.32466937 -3.8896602 5.411358 -404.71938 0 781400 -404.7194 -404.7194 9.0497065 13.503264 5.1511308 8.4947251 -404.7194 0 781500 -404.71941 -404.71941 1.5133165 -2.8160855 1.0729938 6.2830412 -404.71941 0 781600 -404.71941 -404.71941 -2.5921891 -4.3460699 -1.2534121 -2.1770852 -404.71941 0 781700 -404.71941 -404.71941 -0.058026648 0.0010057806 -0.12689502 -0.048190704 -404.71941 0 781800 -404.71941 -404.71941 -0.09061995 -0.12048338 0.06860572 -0.21998219 -404.71941 0 781900 -404.71941 -404.71941 -0.0007138584 0.0056962741 -0.0051528428 -0.0026850066 -404.71941 0 782000 -404.71941 -404.71941 1.707525e-07 3.6038662e-07 2.8556122e-07 -1.3369034e-07 -404.71941 0 782086 -404.71941 -404.71941 -1.2567643e-08 -4.0117731e-09 -8.9210723e-09 -2.4770083e-08 -404.71941 0 Loop time of 18.9956 on 1 procs for 896 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.714033156 -404.719407819 -404.719407819 Force two-norm initial, final = 1.27155 3.18443e-11 Force max component initial, final = 1.16809 2.11476e-11 Final line search alpha, max atom move = 1 2.11476e-11 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.555 | 16.555 | 16.555 | 0.0 | 87.15 Neigh | 0.95187 | 0.95187 | 0.95187 | 0.0 | 5.01 Comm | 0.50503 | 0.50503 | 0.50503 | 0.0 | 2.66 Output | 0.00042391 | 0.00042391 | 0.00042391 | 0.0 | 0.00 Modify | 0.022439 | 0.022439 | 0.022439 | 0.0 | 0.12 Other | | 0.9606 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43459 ave 43459 max 43459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43459 Ave neighs/atom = 374.647 Neighbor list builds = 125 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 : 782086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782086 -404.55958 -404.55958 301.46688 -480.33359 -108.91627 1493.6505 -404.55958 0 782100 -404.56496 -404.56496 -32.580438 -62.302852 -53.324735 17.886273 -404.56496 0 782200 -404.56579 -404.56579 -14.643965 -24.621634 -26.79656 7.4862971 -404.56579 0 782300 -404.56583 -404.56583 6.7094625 -7.567513 19.137114 8.558786 -404.56583 0 782400 -404.56584 -404.56584 1.2970055 3.282939 -0.27181744 0.87989508 -404.56584 0 782500 -404.56584 -404.56584 0.36720085 0.39746062 0.87637715 -0.17223523 -404.56584 0 782600 -404.56584 -404.56584 0.10336317 0.12324542 0.47036867 -0.28352459 -404.56584 0 782700 -404.56584 -404.56584 0.0081760587 0.13144794 0.047607668 -0.15452743 -404.56584 0 782800 -404.56584 -404.56584 -0.0064015013 -0.0092282117 -0.0038135888 -0.0061627035 -404.56584 0 782852 -404.56584 -404.56584 -0.0060692968 -0.016309007 0.00053586823 -0.0024347518 -404.56584 0 Loop time of 16.9386 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 = -404.559581393 -404.565837842 -404.565837842 Force two-norm initial, final = 1.40624 1.41691e-05 Force max component initial, final = 1.27577 1.39372e-05 Final line search alpha, max atom move = 1 1.39372e-05 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.844 | 13.844 | 13.844 | 0.0 | 81.73 Neigh | 1.5094 | 1.5094 | 1.5094 | 0.0 | 8.91 Comm | 0.50042 | 0.50042 | 0.50042 | 0.0 | 2.95 Output | 0.0003798 | 0.0003798 | 0.0003798 | 0.0 | 0.00 Modify | 0.0018015 | 0.0018015 | 0.0018015 | 0.0 | 0.01 Other | | 1.083 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43396 ave 43396 max 43396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43396 Ave neighs/atom = 374.103 Neighbor list builds = 189 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 : 782852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 782852 -404.40401 -404.40401 310.50175 -544.08463 -62.469027 1538.0589 -404.40401 0 782900 -404.4102 -404.4102 100.25807 156.54492 75.162054 69.067234 -404.4102 0 783000 -404.4104 -404.4104 17.298062 10.43588 28.295802 13.162505 -404.4104 0 783100 -404.41041 -404.41041 -1.7942278 -1.6639941 -3.6044772 -0.11421215 -404.41041 0 783200 -404.41041 -404.41041 -1.2750505 -1.9652707 -0.66195335 -1.1979274 -404.41041 0 783300 -404.41041 -404.41041 -0.26108132 -0.5550923 0.22116366 -0.44931533 -404.41041 0 783400 -404.41041 -404.41041 0.035775905 -0.4049305 0.0099062952 0.50235192 -404.41041 0 783500 -404.41041 -404.41041 0.023693392 -0.097129318 0.22152221 -0.053312716 -404.41041 0 783600 -404.41041 -404.41041 0.12496562 0.07675368 0.063867632 0.23427555 -404.41041 0 783700 -404.41041 -404.41041 0.0015673506 0.0091572056 0.004216507 -0.0086716609 -404.41041 0 783800 -404.41041 -404.41041 -0.001416457 0.002350025 -0.0027229996 -0.0038763964 -404.41041 0 783900 -404.41041 -404.41041 0.00036637307 -9.8063414e-05 0.00045106704 0.00074611557 -404.41041 0 783951 -404.41041 -404.41041 1.2851555e-05 -0.00013295482 -4.0525313e-05 0.0002120348 -404.41041 0 Loop time of 23.1851 on 1 procs for 1099 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.4040059 -404.410408352 -404.410408352 Force two-norm initial, final = 1.45782 2.40295e-07 Force max component initial, final = 1.31404 1.81117e-07 Final line search alpha, max atom move = 1 1.81117e-07 Iterations, force evaluations = 1099 2198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.113 | 20.113 | 20.113 | 0.0 | 86.75 Neigh | 1.1948 | 1.1948 | 1.1948 | 0.0 | 5.15 Comm | 0.60874 | 0.60874 | 0.60874 | 0.0 | 2.63 Output | 0.016855 | 0.016855 | 0.016855 | 0.0 | 0.07 Modify | 0.0025167 | 0.0025167 | 0.0025167 | 0.0 | 0.01 Other | | 1.249 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 Neighbor list builds = 144 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 783951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 783951 -404.36131 -404.36131 107.25769 2.2459133 -169.62468 489.15184 -404.36131 0 784000 -404.36191 -404.36191 5.1541027 -1.2275055 14.274885 2.4149286 -404.36191 0 784100 -404.36193 -404.36193 -0.57205917 -5.0155641 -0.088236397 3.387623 -404.36193 0 784200 -404.36193 -404.36193 -1.3648675 -3.0164592 -1.8200569 0.74191369 -404.36193 0 784300 -404.36193 -404.36193 -0.7485001 -0.64440082 -1.1207481 -0.48035137 -404.36193 0 784400 -404.36193 -404.36193 0.075078761 -0.089451071 -0.10230355 0.4169909 -404.36193 0 784500 -404.36193 -404.36193 0.18108676 -0.062614856 -0.081810768 0.68768589 -404.36193 0 784600 -404.36193 -404.36193 -0.62633104 0.16018659 -0.47103481 -1.5681449 -404.36193 0 784700 -404.36193 -404.36193 1.2739855 1.6344994 0.1065654 2.0808916 -404.36193 0 784800 -404.36193 -404.36193 0.012895909 -0.062797557 -0.057965051 0.15945033 -404.36193 0 784900 -404.36193 -404.36193 -0.20986947 0.053929425 0.072865779 -0.75640361 -404.36193 0 785000 -404.36193 -404.36193 -0.21406056 0.030291684 0.049506774 -0.72198015 -404.36193 0 785100 -404.36193 -404.36193 -0.18407915 -0.23686216 -0.24109414 -0.074281151 -404.36193 0 785200 -404.36193 -404.36193 -0.082459878 -0.124449 -0.12777944 0.0048488018 -404.36193 0 785276 -404.36193 -404.36193 -0.095751384 -0.092421016 -0.092135588 -0.10269755 -404.36193 0 Loop time of 27.0077 on 1 procs for 1325 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.361310849 -404.361934167 -404.361934167 Force two-norm initial, final = 0.460938 0.000143524 Force max component initial, final = 0.418022 8.7759e-05 Final line search alpha, max atom move = 1 8.7759e-05 Iterations, force evaluations = 1325 2650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.039 | 24.039 | 24.039 | 0.0 | 89.01 Neigh | 0.56869 | 0.56869 | 0.56869 | 0.0 | 2.11 Comm | 0.66755 | 0.66755 | 0.66755 | 0.0 | 2.47 Output | 0.00068235 | 0.00068235 | 0.00068235 | 0.0 | 0.00 Modify | 0.023448 | 0.023448 | 0.023448 | 0.0 | 0.09 Other | | 1.708 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43326 ave 43326 max 43326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43326 Ave neighs/atom = 373.5 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 785276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 785276 -404.2017 -404.2017 301.73049 -549.27025 -81.986469 1536.4482 -404.2017 0 785300 -404.20735 -404.20735 -2.3431193 19.527453 32.787915 -59.344727 -404.20735 0 785400 -404.20792 -404.20792 -1.2079892 1.57702 -0.52986715 -4.6711204 -404.20792 0 785500 -404.20794 -404.20794 -1.3979487 1.5629024 -1.034486 -4.7222626 -404.20794 0 785600 -404.20794 -404.20794 1.2369311 3.7858659 -0.51116177 0.43608917 -404.20794 0 785700 -404.20794 -404.20794 0.064327257 -0.076571018 -0.37918619 0.64873898 -404.20794 0 785800 -404.20794 -404.20794 0.035714181 0.079609316 -0.035419389 0.062952615 -404.20794 0 785900 -404.20794 -404.20794 -0.044412069 -0.010982532 -0.038113391 -0.084140285 -404.20794 0 786000 -404.20794 -404.20794 0.028298091 0.040137603 0.0048475705 0.039909098 -404.20794 0 786076 -404.20794 -404.20794 -0.0035381984 -0.0039876848 -0.0055347384 -0.001092172 -404.20794 0 Loop time of 16.6721 on 1 procs for 800 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.201702029 -404.207943836 -404.207943836 Force two-norm initial, final = 1.45868 7.4408e-06 Force max component initial, final = 1.31316 4.73145e-06 Final line search alpha, max atom move = 1 4.73145e-06 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.361 | 14.361 | 14.361 | 0.0 | 86.14 Neigh | 0.84045 | 0.84045 | 0.84045 | 0.0 | 5.04 Comm | 0.41997 | 0.41997 | 0.41997 | 0.0 | 2.52 Output | 0.020676 | 0.020676 | 0.020676 | 0.0 | 0.12 Modify | 0.0018017 | 0.0018017 | 0.0018017 | 0.0 | 0.01 Other | | 1.028 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 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 : 786076 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 786076 -404.06207 -404.06207 283.23447 -531.03074 -51.122094 1431.8562 -404.06207 0 786100 -404.06681 -404.06681 -52.914234 -185.56474 22.307995 4.5140407 -404.06681 0 786200 -404.06729 -404.06729 15.914824 16.129543 17.266234 14.348694 -404.06729 0 786300 -404.06731 -404.06731 2.4051931 0.3682923 2.0961972 4.7510898 -404.06731 0 786400 -404.06731 -404.06731 0.12125505 -1.1129774 -1.7945129 3.2712554 -404.06731 0 786500 -404.06731 -404.06731 -0.672222 -3.1214356 1.2798816 -0.17511196 -404.06731 0 786600 -404.06731 -404.06731 -0.048583721 -0.061487137 -0.11015831 0.025894285 -404.06731 0 786700 -404.06731 -404.06731 0.017615409 -0.0078608988 0.015832906 0.044874221 -404.06731 0 786800 -404.06731 -404.06731 -0.0027683468 0.046088747 -0.047018872 -0.0073749158 -404.06731 0 786900 -404.06731 -404.06731 -0.0034578965 -0.0017142323 -0.0039968552 -0.0046626022 -404.06731 0 787000 -404.06731 -404.06731 0.0028214194 -0.0025785188 0.0049557174 0.0060870595 -404.06731 0 787100 -404.06731 -404.06731 -0.00015408268 0.0016209894 -0.00046210847 -0.0016211289 -404.06731 0 787200 -404.06731 -404.06731 -4.0573545e-06 -7.0975187e-05 -9.7961197e-05 0.00015676432 -404.06731 0 787300 -404.06731 -404.06731 5.46664e-09 -3.5554582e-07 -1.4622411e-07 5.1816985e-07 -404.06731 0 787348 -404.06731 -404.06731 2.9124933e-09 1.5427898e-09 3.7007445e-09 3.4939458e-09 -404.06731 0 Loop time of 26.3308 on 1 procs for 1272 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.062065972 -404.067308575 -404.067308575 Force two-norm initial, final = 1.36218 1.01623e-11 Force max component initial, final = 1.22412 3.16449e-12 Final line search alpha, max atom move = 1 3.16449e-12 Iterations, force evaluations = 1272 2544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.099 | 23.099 | 23.099 | 0.0 | 87.73 Neigh | 0.86552 | 0.86552 | 0.86552 | 0.0 | 3.29 Comm | 0.89199 | 0.89199 | 0.89199 | 0.0 | 3.39 Output | 0.00061417 | 0.00061417 | 0.00061417 | 0.0 | 0.00 Modify | 0.019126 | 0.019126 | 0.019126 | 0.0 | 0.07 Other | | 1.454 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 Neighbor list builds = 100 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 787348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787348 -403.94076 -403.94076 244.74994 -480.3692 -31.669802 1246.2888 -403.94076 0 787400 -403.94459 -403.94459 7.1348092 19.656666 -14.908536 16.656298 -403.94459 0 787500 -403.94473 -403.94473 3.3397616 -1.2457263 9.1813451 2.083666 -403.94473 0 787600 -403.94473 -403.94473 -0.012461477 1.1616268 -2.1386831 0.93967193 -403.94473 0 787700 -403.94473 -403.94473 0.02586259 0.6954787 -0.54459626 -0.073294679 -403.94473 0 787800 -403.94473 -403.94473 -0.077219426 -0.072524004 -0.21119997 0.052065696 -403.94473 0 787900 -403.94473 -403.94473 -0.05425154 0.026028483 -0.041769354 -0.14701375 -403.94473 0 787997 -403.94473 -403.94473 -0.0035844237 -0.00081630003 -0.0019090262 -0.008027945 -403.94473 0 Loop time of 13.854 on 1 procs for 649 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.940764099 -403.944730518 -403.944730518 Force two-norm initial, final = 1.19095 8.30784e-06 Force max component initial, final = 1.06577 6.86436e-06 Final line search alpha, max atom move = 1 6.86436e-06 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.783 | 11.783 | 11.783 | 0.0 | 85.05 Neigh | 0.87788 | 0.87788 | 0.87788 | 0.0 | 6.34 Comm | 0.38533 | 0.38533 | 0.38533 | 0.0 | 2.78 Output | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.00 Modify | 0.0014677 | 0.0014677 | 0.0014677 | 0.0 | 0.01 Other | | 0.8058 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 Neighbor list builds = 100 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 787997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 787997 -403.84101 -403.84101 210.48537 -411.68131 -13.73917 1056.8766 -403.84101 0 788000 -403.84195 -403.84195 -105.94921 471.46934 -1199.7454 410.42846 -403.84195 0 788100 -403.84374 -403.84374 -1.384016 -12.691723 7.7072596 0.83241552 -403.84374 0 788200 -403.84375 -403.84375 1.4134849 4.2125568 -3.5853797 3.6132776 -403.84375 0 788300 -403.84375 -403.84375 -1.2189534 -1.6171161 -2.6194436 0.57969961 -403.84375 0 788400 -403.84375 -403.84375 -0.02706364 -0.028278462 -0.2428586 0.18994614 -403.84375 0 788500 -403.84375 -403.84375 0.0072223408 0.0047552368 0.005388516 0.01152327 -403.84375 0 788600 -403.84375 -403.84375 9.2147573e-05 0.00013584609 9.6306217e-05 4.4290413e-05 -403.84375 0 788700 -403.84375 -403.84375 2.1135745e-07 -3.343024e-07 5.5587683e-07 4.1249792e-07 -403.84375 0 788715 -403.84375 -403.84375 -1.0211209e-08 -3.2878997e-09 -1.2676683e-08 -1.4669043e-08 -403.84375 0 Loop time of 14.8011 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 = -403.84100645 -403.843748358 -403.843748358 Force two-norm initial, final = 1.00922 6.29274e-11 Force max component initial, final = 0.904005 1.38485e-11 Final line search alpha, max atom move = 1 1.38485e-11 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.974 | 12.974 | 12.974 | 0.0 | 87.66 Neigh | 0.44881 | 0.44881 | 0.44881 | 0.0 | 3.03 Comm | 0.43913 | 0.43913 | 0.43913 | 0.0 | 2.97 Output | 0.00037479 | 0.00037479 | 0.00037479 | 0.0 | 0.00 Modify | 0.0016162 | 0.0016162 | 0.0016162 | 0.0 | 0.01 Other | | 0.9372 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 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 : 788715 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 788715 -403.76483 -403.76483 165.75936 -315.21536 -3.9170578 816.41051 -403.76483 0 788800 -403.76643 -403.76643 6.6103926 -30.87192 -0.33951786 51.042616 -403.76643 0 788900 -403.76645 -403.76645 2.5632405 -0.49833993 3.8685159 4.3195456 -403.76645 0 789000 -403.76645 -403.76645 2.1773868 1.79125 2.7095981 2.0313122 -403.76645 0 789100 -403.76645 -403.76645 -0.090985361 -0.11335368 -0.065745945 -0.09385646 -403.76645 0 789200 -403.76645 -403.76645 0.053931295 0.038013615 -0.030288356 0.15406863 -403.76645 0 789233 -403.76645 -403.76645 -0.056808108 -0.041044709 -0.030688366 -0.098691249 -403.76645 0 Loop time of 10.9941 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 = -403.764826463 -403.766447266 -403.766447266 Force two-norm initial, final = 0.778289 0.000106844 Force max component initial, final = 0.698462 8.44278e-05 Final line search alpha, max atom move = 1 8.44278e-05 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3976 | 9.3976 | 9.3976 | 0.0 | 85.48 Neigh | 0.61816 | 0.61816 | 0.61816 | 0.0 | 5.62 Comm | 0.3114 | 0.3114 | 0.3114 | 0.0 | 2.83 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.00 Modify | 0.001159 | 0.001159 | 0.001159 | 0.0 | 0.01 Other | | 0.6655 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 Neighbor list builds = 78 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 789233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789233 -403.7135 -403.7135 105.74795 -215.22587 -7.249895 539.7196 -403.7135 0 789300 -403.71421 -403.71421 -10.699775 7.9910972 -16.469619 -23.620804 -403.71421 0 789400 -403.71423 -403.71423 -6.951954 -9.406959 -4.1868905 -7.2620126 -403.71423 0 789500 -403.71423 -403.71423 0.13009037 1.3145032 0.41222296 -1.336455 -403.71423 0 789600 -403.71424 -403.71424 -0.34884953 -0.24031366 -0.74219863 -0.064036306 -403.71424 0 789700 -403.71424 -403.71424 0.55428625 0.4718839 0.38411464 0.80686022 -403.71424 0 789800 -403.71424 -403.71424 -0.033396439 0.074781808 -0.078891251 -0.096079876 -403.71424 0 789900 -403.71424 -403.71424 -0.00128554 -0.0054803558 -0.0059870777 0.0076108134 -403.71424 0 789926 -403.71424 -403.71424 0.0035937725 0.0067378937 0.003570164 0.00047325971 -403.71424 0 Loop time of 14.8431 on 1 procs for 693 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.713504838 -403.71423538 -403.71423538 Force two-norm initial, final = 0.517375 7.14832e-06 Force max component initial, final = 0.461819 5.76642e-06 Final line search alpha, max atom move = 1 5.76642e-06 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.524 | 12.524 | 12.524 | 0.0 | 84.38 Neigh | 0.9732 | 0.9732 | 0.9732 | 0.0 | 6.56 Comm | 0.38174 | 0.38174 | 0.38174 | 0.0 | 2.57 Output | 0.041138 | 0.041138 | 0.041138 | 0.0 | 0.28 Modify | 0.021914 | 0.021914 | 0.021914 | 0.0 | 0.15 Other | | 0.9008 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 110 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 789926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 789926 -403.68788 -403.68788 62.383093 -95.96445 -2.6297268 285.74345 -403.68788 0 790000 -403.68807 -403.68807 -1.6356906 -0.80504726 -1.3485439 -2.7534807 -403.68807 0 790100 -403.68808 -403.68808 -0.10921947 0.029435203 -0.65571774 0.29862413 -403.68808 0 790200 -403.68808 -403.68808 0.054188 0.1841712 0.10847327 -0.13008047 -403.68808 0 790300 -403.68808 -403.68808 -0.042091173 0.058743936 -0.024692358 -0.1603251 -403.68808 0 790400 -403.68808 -403.68808 0.00087328607 -0.013042239 0.0059556637 0.0097064333 -403.68808 0 790500 -403.68808 -403.68808 0.015064947 0.021624512 0.023525667 4.4663303e-05 -403.68808 0 790600 -403.68808 -403.68808 0.0027549417 0.0027293441 0.0024099435 0.0031255374 -403.68808 0 790695 -403.68808 -403.68808 -5.1464896e-05 0.00076399588 -0.00049823541 -0.00042015515 -403.68808 0 Loop time of 15.5965 on 1 procs for 769 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.687876493 -403.688075262 -403.688075262 Force two-norm initial, final = 0.268219 8.8444e-07 Force max component initial, final = 0.244526 6.53854e-07 Final line search alpha, max atom move = 1 6.53854e-07 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.019 | 14.019 | 14.019 | 0.0 | 89.89 Neigh | 0.21109 | 0.21109 | 0.21109 | 0.0 | 1.35 Comm | 0.38651 | 0.38651 | 0.38651 | 0.0 | 2.48 Output | 0.00033021 | 0.00033021 | 0.00033021 | 0.0 | 0.00 Modify | 0.0016813 | 0.0016813 | 0.0016813 | 0.0 | 0.01 Other | | 0.9775 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 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 : 790695 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 790695 -403.68836 -403.68836 0.05959088 5.1984987 -1.001193 -4.0185331 -403.68836 0 790700 -403.68837 -403.68837 1.1208932 -7.3090901 4.5090086 6.1627611 -403.68837 0 790800 -403.68837 -403.68837 -5.308607 -5.9713044 -6.4760468 -3.4784697 -403.68837 0 790900 -403.68837 -403.68837 -0.093214658 0.033375881 -1.7697969 1.456777 -403.68837 0 791000 -403.68837 -403.68837 0.3333042 0.35886031 0.15898058 0.4820717 -403.68837 0 791100 -403.68837 -403.68837 0.10107501 0.1902267 0.078052474 0.034945851 -403.68837 0 791200 -403.68837 -403.68837 -0.002051153 -0.0053458705 -0.0054818567 0.0046742683 -403.68837 0 791218 -403.68837 -403.68837 0.012754232 0.010815262 0.010785859 0.016661576 -403.68837 0 Loop time of 10.4816 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 = -403.688356134 -403.688370857 -403.688370857 Force two-norm initial, final = 0.0209714 2.03233e-05 Force max component initial, final = 0.00760941 1.42591e-05 Final line search alpha, max atom move = 1 1.42591e-05 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.383 | 9.383 | 9.383 | 0.0 | 89.52 Neigh | 0.065544 | 0.065544 | 0.065544 | 0.0 | 0.63 Comm | 0.23042 | 0.23042 | 0.23042 | 0.0 | 2.20 Output | 0.00028634 | 0.00028634 | 0.00028634 | 0.0 | 0.00 Modify | 0.0011973 | 0.0011973 | 0.0011973 | 0.0 | 0.01 Other | | 0.8012 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43312 ave 43312 max 43312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43312 Ave neighs/atom = 373.379 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 : 791218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791218 -403.7151 -403.7151 -40.883911 121.96402 2.9413016 -247.55705 -403.7151 0 791300 -403.71529 -403.71529 -5.5263726 -11.520769 0.43084765 -5.4891965 -403.71529 0 791400 -403.71529 -403.71529 -2.3811735 -2.8491745 -1.0426869 -3.2516591 -403.71529 0 791500 -403.71529 -403.71529 -0.33438857 0.082088978 -0.66925352 -0.41600118 -403.71529 0 791600 -403.71529 -403.71529 0.11161404 0.18066965 0.041994263 0.1121782 -403.71529 0 791658 -403.71529 -403.71529 -0.021574803 -0.0013653449 -0.048872364 -0.0144867 -403.71529 0 Loop time of 9.14289 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 = -403.715097263 -403.715290053 -403.715290053 Force two-norm initial, final = 0.247561 5.47331e-05 Force max component initial, final = 0.211861 4.18242e-05 Final line search alpha, max atom move = 1 4.18242e-05 Iterations, force evaluations = 440 880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.029 | 8.029 | 8.029 | 0.0 | 87.82 Neigh | 0.29074 | 0.29074 | 0.29074 | 0.0 | 3.18 Comm | 0.27636 | 0.27636 | 0.27636 | 0.0 | 3.02 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.00 Modify | 0.0010211 | 0.0010211 | 0.0010211 | 0.0 | 0.01 Other | | 0.5455 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43324 ave 43324 max 43324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43324 Ave neighs/atom = 373.483 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 : 791658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 791658 -403.76765 -403.76765 -110.82663 207.33471 7.6511047 -547.46569 -403.76765 0 791700 -403.76837 -403.76837 -11.292567 -23.875777 4.6514728 -14.653396 -403.76837 0 791800 -403.7684 -403.7684 -8.2678954 -9.8659707 -13.086533 -1.8511825 -403.7684 0 791900 -403.76841 -403.76841 1.4181538 6.2658692 -2.5115477 0.50013988 -403.76841 0 792000 -403.76841 -403.76841 -0.011046318 0.0087075852 -2.3980262 2.3561796 -403.76841 0 792100 -403.76841 -403.76841 0.60013695 1.2971351 1.0351604 -0.53188463 -403.76841 0 792200 -403.76841 -403.76841 0.41347326 0.5226995 0.51681956 0.20090073 -403.76841 0 792300 -403.76841 -403.76841 0.4837543 0.65143042 0.677638 0.12219447 -403.76841 0 792400 -403.76841 -403.76841 0.05653195 -0.16989181 -0.084349501 0.42383716 -403.76841 0 792500 -403.76841 -403.76841 0.0026878003 -0.007227089 -0.0055808421 0.020871332 -403.76841 0 792600 -403.76841 -403.76841 0.0062461556 0.0058780303 0.0011106333 0.011749803 -403.76841 0 792700 -403.76841 -403.76841 0.0055642378 0.0095400703 0.008817568 -0.0016649249 -403.76841 0 792800 -403.76841 -403.76841 3.4883715e-08 1.1944269e-07 2.2609049e-08 -3.7400593e-08 -403.76841 0 792900 -403.76841 -403.76841 -2.9266432e-08 -3.8603658e-08 -8.7876196e-09 -4.0408018e-08 -403.76841 0 792963 -403.76841 -403.76841 7.8129146e-09 1.48134e-08 -8.0514142e-10 9.4304852e-09 -403.76841 0 Loop time of 26.7361 on 1 procs for 1305 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.767649331 -403.768406157 -403.768406157 Force two-norm initial, final = 0.520812 1.82266e-11 Force max component initial, final = 0.468504 1.26745e-11 Final line search alpha, max atom move = 1 1.26745e-11 Iterations, force evaluations = 1305 2610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.852 | 23.852 | 23.852 | 0.0 | 89.21 Neigh | 0.55801 | 0.55801 | 0.55801 | 0.0 | 2.09 Comm | 0.68407 | 0.68407 | 0.68407 | 0.0 | 2.56 Output | 0.00068069 | 0.00068069 | 0.00068069 | 0.0 | 0.00 Modify | 0.0030041 | 0.0030041 | 0.0030041 | 0.0 | 0.01 Other | | 1.638 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43328 ave 43328 max 43328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43328 Ave neighs/atom = 373.517 Neighbor list builds = 73 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 : 792963 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 792963 -403.84527 -403.84527 -147.54464 320.12868 15.004134 -777.76674 -403.84527 0 793000 -403.84678 -403.84678 -46.68853 -123.0652 1.0008391 -18.001231 -403.84678 0 793100 -403.84685 -403.84685 -4.7539147 -20.166426 -4.3055668 10.210249 -403.84685 0 793200 -403.84686 -403.84686 1.035257 -1.0039706 4.545372 -0.43563028 -403.84686 0 793300 -403.84686 -403.84686 -0.28017118 -0.49153257 0.6784155 -1.0273965 -403.84686 0 793400 -403.84686 -403.84686 -0.65266194 -0.40990558 -1.1581492 -0.389931 -403.84686 0 793500 -403.84686 -403.84686 -0.078052749 -0.26655045 0.046921664 -0.014529462 -403.84686 0 793600 -403.84686 -403.84686 0.00019156575 0.021690118 -0.020816098 -0.00029932336 -403.84686 0 793700 -403.84686 -403.84686 0.00011656366 0.004007451 -0.0034255481 -0.00023221193 -403.84686 0 793800 -403.84686 -403.84686 4.5715151e-06 5.2369734e-06 4.4467053e-06 4.0308666e-06 -403.84686 0 793849 -403.84686 -403.84686 -9.4075848e-10 -4.7263569e-08 2.3827175e-08 2.0614119e-08 -403.84686 0 Loop time of 18.6368 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 = -403.84527019 -403.8468594 -403.8468594 Force two-norm initial, final = 0.748635 4.91733e-11 Force max component initial, final = 0.665514 4.0431e-11 Final line search alpha, max atom move = 1 4.0431e-11 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.135 | 16.135 | 16.135 | 0.0 | 86.58 Neigh | 0.84051 | 0.84051 | 0.84051 | 0.0 | 4.51 Comm | 0.56785 | 0.56785 | 0.56785 | 0.0 | 3.05 Output | 0.00043106 | 0.00043106 | 0.00043106 | 0.0 | 0.00 Modify | 0.0020051 | 0.0020051 | 0.0020051 | 0.0 | 0.01 Other | | 1.091 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43328 ave 43328 max 43328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43328 Ave neighs/atom = 373.517 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 : 793849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 793849 -403.94635 -403.94635 -192.03321 402.85159 31.196075 -1010.1473 -403.94635 0 793900 -403.94891 -403.94891 3.3963538 11.92107 11.371393 -13.103402 -403.94891 0 794000 -403.94902 -403.94902 -19.944596 -24.776239 -44.660534 9.6029862 -403.94902 0 794100 -403.94902 -403.94902 -2.6746975 -3.7944909 -1.9752209 -2.2543806 -403.94902 0 794200 -403.94903 -403.94903 0.52492594 0.24894955 0.67846442 0.64736385 -403.94903 0 794300 -403.94903 -403.94903 -0.0083185793 0.078410549 -0.15258992 0.049223632 -403.94903 0 794400 -403.94903 -403.94903 0.10638398 0.060022296 0.16060687 0.098522768 -403.94903 0 794500 -403.94903 -403.94903 0.011051228 -0.0084940701 0.046717679 -0.0050699258 -403.94903 0 794600 -403.94903 -403.94903 0.00017289862 -0.0012821149 -0.0018642768 0.0036650875 -403.94903 0 794700 -403.94903 -403.94903 6.3786494e-06 5.0747232e-06 6.2066932e-06 7.8545318e-06 -403.94903 0 794800 -403.94903 -403.94903 7.2380951e-08 4.0721391e-07 -2.1794649e-09 -1.8789159e-07 -403.94903 0 794900 -403.94903 -403.94903 -1.3431775e-08 -2.4621785e-08 -1.7623618e-09 -1.3911178e-08 -403.94903 0 794965 -403.94903 -403.94903 7.0661098e-09 5.3018738e-09 6.4693531e-09 9.4271025e-09 -403.94903 0 Loop time of 23.1812 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 = energy tolerance Energy initial, next-to-last, final = -403.946346512 -403.949025515 -403.949025515 Force two-norm initial, final = 0.967883 1.16281e-11 Force max component initial, final = 0.864219 8.06603e-12 Final line search alpha, max atom move = 1 8.06603e-12 Iterations, force evaluations = 1116 2232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.281 | 20.281 | 20.281 | 0.0 | 87.49 Neigh | 0.79975 | 0.79975 | 0.79975 | 0.0 | 3.45 Comm | 0.64257 | 0.64257 | 0.64257 | 0.0 | 2.77 Output | 0.0005331 | 0.0005331 | 0.0005331 | 0.0 | 0.00 Modify | 0.002563 | 0.002563 | 0.002563 | 0.0 | 0.01 Other | | 1.455 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43292 ave 43292 max 43292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43292 Ave neighs/atom = 373.207 Neighbor list builds = 90 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 794965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 794965 -404.06876 -404.06876 -243.55192 444.57697 28.401408 -1203.6341 -404.06876 0 795000 -404.07245 -404.07245 -50.254342 -37.279029 -74.341161 -39.142836 -404.07245 0 795100 -404.07264 -404.07264 0.67567333 -5.9902913 -5.3678827 13.385194 -404.07264 0 795200 -404.07264 -404.07264 -1.4669692 -4.2599169 -3.1785586 3.037568 -404.07264 0 795300 -404.07264 -404.07264 -0.70285711 0.61035847 -0.98444394 -1.7344859 -404.07264 0 795400 -404.07264 -404.07264 3.9046707 4.1137505 1.7195811 5.8806806 -404.07264 0 795500 -404.07264 -404.07264 -0.66662342 -0.30937449 -0.37866153 -1.3118342 -404.07264 0 795600 -404.07264 -404.07264 0.28729636 -0.088062611 0.036333957 0.91361773 -404.07264 0 795679 -404.07264 -404.07264 -0.082557528 -0.16622784 -0.11275982 0.031315074 -404.07264 0 Loop time of 15.142 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 = -404.068759447 -404.07264291 -404.07264291 Force two-norm initial, final = 1.14304 0.000196428 Force max component initial, final = 1.02955 0.000142126 Final line search alpha, max atom move = 1 0.000142126 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.988 | 12.988 | 12.988 | 0.0 | 85.78 Neigh | 0.80076 | 0.80076 | 0.80076 | 0.0 | 5.29 Comm | 0.27131 | 0.27131 | 0.27131 | 0.0 | 1.79 Output | 0.00033784 | 0.00033784 | 0.00033784 | 0.0 | 0.00 Modify | 0.0016146 | 0.0016146 | 0.0016146 | 0.0 | 0.01 Other | | 1.08 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43268 ave 43268 max 43268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43268 Ave neighs/atom = 373 Neighbor list builds = 91 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 : 795679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 795679 -404.20919 -404.20919 -284.35354 473.97141 46.211357 -1373.2434 -404.20919 0 795700 -404.21353 -404.21353 59.35429 -153.81945 116.95765 214.92467 -404.21353 0 795800 -404.21422 -404.21422 -20.571532 -3.3142884 -49.260492 -9.1398167 -404.21422 0 795900 -404.21429 -404.21429 -2.3296451 -1.9811846 -6.1100014 1.1022505 -404.21429 0 796000 -404.21429 -404.21429 1.4624397 2.3593743 -0.65551185 2.6834566 -404.21429 0 796100 -404.21429 -404.21429 -0.87897029 -0.90707227 0.64085126 -2.3706898 -404.21429 0 796200 -404.21429 -404.21429 -0.34983801 -0.57027284 -0.74681824 0.26757706 -404.21429 0 796300 -404.21429 -404.21429 -0.35043903 -0.53089138 -0.52494038 0.0045146668 -404.21429 0 796400 -404.21429 -404.21429 0.13996501 0.14296653 0.13928997 0.13763852 -404.21429 0 796500 -404.21429 -404.21429 0.070652541 -0.0262051 -0.070588085 0.30875081 -404.21429 0 796600 -404.21429 -404.21429 0.16706601 0.06408941 0.060782867 0.37632575 -404.21429 0 796617 -404.21429 -404.21429 -0.058574761 -0.074101075 -0.074844171 -0.026779037 -404.21429 0 Loop time of 19.9748 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 = -404.209193143 -404.214292933 -404.214292933 Force two-norm initial, final = 1.29459 9.33255e-05 Force max component initial, final = 1.17435 6.39901e-05 Final line search alpha, max atom move = 1 6.39901e-05 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.145 | 17.145 | 17.145 | 0.0 | 85.84 Neigh | 1.0785 | 1.0785 | 1.0785 | 0.0 | 5.40 Comm | 0.61539 | 0.61539 | 0.61539 | 0.0 | 3.08 Output | 0.00048018 | 0.00048018 | 0.00048018 | 0.0 | 0.00 Modify | 0.022465 | 0.022465 | 0.022465 | 0.0 | 0.11 Other | | 1.113 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43304 ave 43304 max 43304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43304 Ave neighs/atom = 373.31 Neighbor list builds = 132 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 : 796617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 796617 -404.3632 -404.3632 -306.2273 491.4181 62.337066 -1472.4371 -404.3632 0 796700 -404.36913 -404.36913 22.870857 -13.644379 29.889819 52.367131 -404.36913 0 796800 -404.36928 -404.36928 7.1590483 6.9271332 1.630967 12.919045 -404.36928 0 796900 -404.36928 -404.36928 -0.65216928 0.65039664 -2.3465149 -0.26038957 -404.36928 0 797000 -404.36928 -404.36928 -0.60357228 0.68371367 -2.5087013 0.014270846 -404.36928 0 797100 -404.36928 -404.36928 -0.10453372 0.21849393 -1.053734 0.52163887 -404.36928 0 797200 -404.36928 -404.36928 -0.35994973 -0.4602936 -0.46572155 -0.15383405 -404.36928 0 797300 -404.36928 -404.36928 -0.90197605 -0.93421072 -0.74733627 -1.0243812 -404.36928 0 797400 -404.36928 -404.36928 0.16034702 -0.13645782 0.08146587 0.53603301 -404.36928 0 797500 -404.36928 -404.36928 0.071602404 0.035581353 -0.11556355 0.29478941 -404.36928 0 797600 -404.36928 -404.36928 -0.038255925 -0.18622245 0.19550478 -0.12405011 -404.36928 0 797700 -404.36928 -404.36928 0.041544817 0.045541687 0.045771096 0.033321667 -404.36928 0 797800 -404.36928 -404.36928 0.014365442 0.0060458518 0.0053665902 0.031683884 -404.36928 0 797895 -404.36928 -404.36928 -0.0015375747 0.00019473293 0.00033842508 -0.0051458822 -404.36928 0 Loop time of 26.4882 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 = linesearch alpha is zero Energy initial, next-to-last, final = -404.363203297 -404.369284991 -404.369284991 Force two-norm initial, final = 1.38512 9.2448e-06 Force max component initial, final = 1.25881 4.40007e-06 Final line search alpha, max atom move = 0.5 2.20004e-06 Iterations, force evaluations = 1278 2556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.583 | 23.583 | 23.583 | 0.0 | 89.03 Neigh | 0.82701 | 0.82701 | 0.82701 | 0.0 | 3.12 Comm | 0.67145 | 0.67145 | 0.67145 | 0.0 | 2.53 Output | 0.00058889 | 0.00058889 | 0.00058889 | 0.0 | 0.00 Modify | 0.0029378 | 0.0029378 | 0.0029378 | 0.0 | 0.01 Other | | 1.403 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43316 ave 43316 max 43316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43316 Ave neighs/atom = 373.414 Neighbor list builds = 96 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 797895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 797895 -404.52511 -404.52511 -311.30997 485.8644 101.68687 -1521.4812 -404.52511 0 797900 -404.5294 -404.5294 -42.024902 244.73701 -109.80783 -261.00389 -404.5294 0 798000 -404.53159 -404.53159 9.5344059 0.081771335 51.716529 -23.195083 -404.53159 0 798100 -404.53172 -404.53172 -2.7756427 -7.1659539 -8.8365619 7.6755876 -404.53172 0 798200 -404.53174 -404.53174 -3.6513296 -2.6015805 -4.2684128 -4.0839955 -404.53174 0 798300 -404.53174 -404.53174 -0.22725118 1.7384219 -1.0561792 -1.3639963 -404.53174 0 798400 -404.53174 -404.53174 -0.3451894 0.17498583 -0.18513294 -1.0254211 -404.53174 0 798500 -404.53174 -404.53174 0.3198929 -0.73749361 1.3669263 0.33024598 -404.53174 0 798600 -404.53174 -404.53174 -0.78846317 -1.1738188 -0.34855623 -0.84301442 -404.53174 0 798689 -404.53174 -404.53174 0.031692366 0.1206458 -0.020865696 -0.0047030021 -404.53174 0 Loop time of 17.3047 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 = -404.525113877 -404.531740975 -404.531740975 Force two-norm initial, final = 1.4274 0.000128778 Force max component initial, final = 1.30033 0.000103052 Final line search alpha, max atom move = 1 0.000103052 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.458 | 14.458 | 14.458 | 0.0 | 83.55 Neigh | 1.3568 | 1.3568 | 1.3568 | 0.0 | 7.84 Comm | 0.50831 | 0.50831 | 0.50831 | 0.0 | 2.94 Output | 0.0003922 | 0.0003922 | 0.0003922 | 0.0 | 0.00 Modify | 0.042638 | 0.042638 | 0.042638 | 0.0 | 0.25 Other | | 0.9387 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43360 ave 43360 max 43360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43360 Ave neighs/atom = 373.793 Neighbor list builds = 156 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 : 798689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 798689 -404.68749 -404.68749 -293.8317 448.19553 141.10323 -1470.7938 -404.68749 0 798700 -404.69213 -404.69213 147.24471 54.520951 217.39425 169.81892 -404.69213 0 798800 -404.6939 -404.6939 6.0419339 37.581821 -45.649795 26.193775 -404.6939 0 798900 -404.69398 -404.69398 3.4635908 4.8038796 2.535879 3.0510137 -404.69398 0 799000 -404.69398 -404.69398 -0.5064726 0.46350023 -3.3261372 1.3432192 -404.69398 0 799100 -404.69398 -404.69398 0.44883107 0.010088683 0.031226116 1.3051784 -404.69398 0 799200 -404.69398 -404.69398 -0.20041745 -0.72225793 -0.1488742 0.2698798 -404.69398 0 799300 -404.69398 -404.69398 0.094758935 -0.021406919 0.13886758 0.16681614 -404.69398 0 799400 -404.69398 -404.69398 -0.0006600397 0.0010766316 0.0034718663 -0.006528617 -404.69398 0 799500 -404.69398 -404.69398 0.00044823001 0.00069242197 0.00070362469 -5.1356631e-05 -404.69398 0 799600 -404.69398 -404.69398 2.437751e-08 2.7301807e-07 5.4556981e-08 -2.5444252e-07 -404.69398 0 799686 -404.69398 -404.69398 5.234626e-09 -1.4356302e-09 9.149794e-09 7.9897142e-09 -404.69398 0 Loop time of 20.9768 on 1 procs for 997 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.68749473 -404.69398 -404.69398 Force two-norm initial, final = 1.37979 1.12289e-11 Force max component initial, final = 1.25663 7.81567e-12 Final line search alpha, max atom move = 1 7.81567e-12 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.219 | 18.219 | 18.219 | 0.0 | 86.85 Neigh | 0.72209 | 0.72209 | 0.72209 | 0.0 | 3.44 Comm | 0.66517 | 0.66517 | 0.66517 | 0.0 | 3.17 Output | 0.00049686 | 0.00049686 | 0.00049686 | 0.0 | 0.00 Modify | 0.0023093 | 0.0023093 | 0.0023093 | 0.0 | 0.01 Other | | 1.368 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43380 ave 43380 max 43380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43380 Ave neighs/atom = 373.966 Neighbor list builds = 111 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 : 799686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 799686 -404.84088 -404.84088 -289.91163 324.41247 192.01338 -1386.1608 -404.84088 0 799700 -404.8454 -404.8454 201.81215 406.00017 -337.69181 537.12809 -404.8454 0 799800 -404.84658 -404.84658 7.438317 66.833951 18.538895 -63.057895 -404.84658 0 799900 -404.84668 -404.84668 -15.577697 -16.297891 -16.637819 -13.79738 -404.84668 0 800000 -404.84669 -404.84669 1.4785202 1.7774219 2.6811737 -0.023034835 -404.84669 0 800100 -404.84669 -404.84669 -0.084973012 -0.72905187 -0.19104428 0.66517711 -404.84669 0 800200 -404.84669 -404.84669 0.094556495 0.075315119 0.15423219 0.054122179 -404.84669 0 800300 -404.84669 -404.84669 -0.12740528 -0.038666199 -0.086689833 -0.25685982 -404.84669 0 800400 -404.84669 -404.84669 -0.028541537 -0.047331601 -0.010375961 -0.02791705 -404.84669 0 800500 -404.84669 -404.84669 -0.00016796821 -0.00072070912 -0.0003527811 0.0005695856 -404.84669 0 800600 -404.84669 -404.84669 -7.9457965e-05 -4.7766834e-05 -8.533438e-05 -0.00010527268 -404.84669 0 800659 -404.84669 -404.84669 9.5476224e-06 5.2829417e-06 1.7113344e-05 6.2465816e-06 -404.84669 0 Loop time of 20.9694 on 1 procs for 973 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.840879785 -404.846688523 -404.846688523 Force two-norm initial, final = 1.28454 1.64081e-08 Force max component initial, final = 1.184 1.46137e-08 Final line search alpha, max atom move = 1 1.46137e-08 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.989 | 17.989 | 17.989 | 0.0 | 85.78 Neigh | 1.216 | 1.216 | 1.216 | 0.0 | 5.80 Comm | 0.69792 | 0.69792 | 0.69792 | 0.0 | 3.33 Output | 0.00049973 | 0.00049973 | 0.00049973 | 0.0 | 0.00 Modify | 0.0022392 | 0.0022392 | 0.0022392 | 0.0 | 0.01 Other | | 1.064 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43404 ave 43404 max 43404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43404 Ave neighs/atom = 374.172 Neighbor list builds = 160 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 800659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 800659 -404.97569 -404.97569 -257.06488 190.95397 238.88192 -1201.0305 -404.97569 0 800700 -404.97986 -404.97986 -26.743633 -49.32663 139.84323 -170.7475 -404.97986 0 800800 -404.98014 -404.98014 11.385691 22.202058 12.284994 -0.32997944 -404.98014 0 800900 -404.98014 -404.98014 -2.895338 1.1526643 -5.382761 -4.4559171 -404.98014 0 801000 -404.98014 -404.98014 -0.85742899 -1.5468973 -0.96351743 -0.061872254 -404.98014 0 801100 -404.98014 -404.98014 -0.10782791 -0.81541821 -1.3675735 1.859508 -404.98014 0 801200 -404.98014 -404.98014 0.29594927 0.36022682 0.29599651 0.23162447 -404.98014 0 801300 -404.98014 -404.98014 0.044759949 0.034951348 0.081284506 0.018043992 -404.98014 0 801400 -404.98014 -404.98014 -0.009599447 -0.028842986 -0.013972943 0.014017588 -404.98014 0 801500 -404.98014 -404.98014 -0.00069455035 -0.00108453 0.0005316672 -0.0015307882 -404.98014 0 801600 -404.98014 -404.98014 1.2000555e-07 -1.6352916e-06 1.6380739e-06 3.5723435e-07 -404.98014 0 801700 -404.98014 -404.98014 -1.1386287e-08 -2.6518489e-08 1.0051635e-08 -1.7692007e-08 -404.98014 0 801776 -404.98014 -404.98014 -1.1207152e-08 1.5236906e-09 -2.1050378e-08 -1.4094768e-08 -404.98014 0 Loop time of 23.4334 on 1 procs for 1117 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.975688737 -404.980140545 -404.980140545 Force two-norm initial, final = 1.10927 2.20278e-11 Force max component initial, final = 1.02561 1.7971e-11 Final line search alpha, max atom move = 1 1.7971e-11 Iterations, force evaluations = 1117 2234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.447 | 20.447 | 20.447 | 0.0 | 87.26 Neigh | 0.86127 | 0.86127 | 0.86127 | 0.0 | 3.68 Comm | 0.52456 | 0.52456 | 0.52456 | 0.0 | 2.24 Output | 0.0005281 | 0.0005281 | 0.0005281 | 0.0 | 0.00 Modify | 0.022845 | 0.022845 | 0.022845 | 0.0 | 0.10 Other | | 1.577 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43416 ave 43416 max 43416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43416 Ave neighs/atom = 374.276 Neighbor list builds = 102 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 801776 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 801776 -405.08257 -405.08257 -196.75925 38.494547 298.64528 -927.41758 -405.08257 0 801800 -405.08492 -405.08492 103.76216 162.66142 33.025375 115.59967 -405.08492 0 801900 -405.0853 -405.0853 -12.253219 12.73469 -29.971903 -19.522444 -405.0853 0 802000 -405.08533 -405.08533 0.2608495 0.99519384 2.2610194 -2.4736647 -405.08533 0 802100 -405.08533 -405.08533 -0.12505204 4.6588749 -0.85937584 -4.1746551 -405.08533 0 802200 -405.08533 -405.08533 -0.56336291 -0.60032276 0.25117888 -1.3409448 -405.08533 0 802300 -405.08533 -405.08533 0.073325682 0.088821165 0.097474366 0.033681514 -405.08533 0 802400 -405.08533 -405.08533 0.021787635 0.041539746 0.030503577 -0.0066804202 -405.08533 0 802500 -405.08533 -405.08533 7.8535132e-05 0.0066947181 -0.0041686643 -0.0022904484 -405.08533 0 802600 -405.08533 -405.08533 -8.8062411e-06 -1.18059e-06 -1.5241995e-05 -9.9961378e-06 -405.08533 0 802700 -405.08533 -405.08533 6.8713515e-08 9.1370038e-09 -5.0860059e-08 2.478636e-07 -405.08533 0 802800 -405.08533 -405.08533 -4.1645615e-09 -6.5149783e-09 -5.0791449e-09 -8.9956128e-10 -405.08533 0 802801 -405.08533 -405.08533 4.9373149e-09 1.3057149e-09 4.2418023e-09 9.2644274e-09 -405.08533 0 Loop time of 21.3951 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 = -405.082567376 -405.085333025 -405.085333025 Force two-norm initial, final = 0.872766 9.95866e-12 Force max component initial, final = 0.791791 7.91089e-12 Final line search alpha, max atom move = 1 7.91089e-12 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.598 | 18.598 | 18.598 | 0.0 | 86.93 Neigh | 0.72417 | 0.72417 | 0.72417 | 0.0 | 3.38 Comm | 0.64961 | 0.64961 | 0.64961 | 0.0 | 3.04 Output | 0.00052404 | 0.00052404 | 0.00052404 | 0.0 | 0.00 Modify | 0.022626 | 0.022626 | 0.022626 | 0.0 | 0.11 Other | | 1.4 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43408 ave 43408 max 43408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43408 Ave neighs/atom = 374.207 Neighbor list builds = 86 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 : 802801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 802801 -405.15426 -405.15426 -143.03973 -163.76061 361.72861 -627.08718 -405.15426 0 802900 -405.15551 -405.15551 -0.29830031 2.4359205 13.518661 -16.849482 -405.15551 0 803000 -405.15554 -405.15554 -4.4274049 -5.4986942 -7.2855428 -0.49797772 -405.15554 0 803100 -405.15554 -405.15554 -2.9155986 -4.7322522 -4.210388 0.19584436 -405.15554 0 803200 -405.15554 -405.15554 -0.090195358 -0.24467259 -0.1133346 0.087421108 -405.15554 0 803300 -405.15554 -405.15554 -0.016603832 -0.034494272 -0.00098175484 -0.01433547 -405.15554 0 803400 -405.15554 -405.15554 -0.0036440228 -0.0064376408 -0.0043382892 -0.00015613823 -405.15554 0 803500 -405.15554 -405.15554 -0.00019937178 -0.00024739002 -0.00072979067 0.00037906535 -405.15554 0 803600 -405.15554 -405.15554 -1.0510982e-07 -1.4337471e-07 -1.0837321e-07 -6.358154e-08 -405.15554 0 803700 -405.15554 -405.15554 7.6721503e-09 4.1353931e-09 5.347548e-09 1.353351e-08 -405.15554 0 803748 -405.15554 -405.15554 1.7428741e-09 2.0139636e-09 -5.8679778e-09 9.0826366e-09 -405.15554 0 Loop time of 20.0975 on 1 procs for 947 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.154256 -405.155536658 -405.155536658 Force two-norm initial, final = 0.657706 1.01564e-11 Force max component initial, final = 0.535294 7.75398e-12 Final line search alpha, max atom move = 1 7.75398e-12 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.956 | 16.956 | 16.956 | 0.0 | 84.37 Neigh | 0.94397 | 0.94397 | 0.94397 | 0.0 | 4.70 Comm | 0.56837 | 0.56837 | 0.56837 | 0.0 | 2.83 Output | 0.0004282 | 0.0004282 | 0.0004282 | 0.0 | 0.00 Modify | 0.018408 | 0.018408 | 0.018408 | 0.0 | 0.09 Other | | 1.61 | | | 8.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43416 ave 43416 max 43416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43416 Ave neighs/atom = 374.276 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 : 803748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 803748 -405.18711 -405.18711 -60.698983 -327.8167 422.38194 -276.66218 -405.18711 0 803800 -405.18743 -405.18743 -5.4275351 -7.1127959 0.99137036 -10.16118 -405.18743 0 803900 -405.18744 -405.18744 -2.7523226 -0.5223212 -4.0526844 -3.6819621 -405.18744 0 804000 -405.18744 -405.18744 -0.096795628 0.35871038 -0.98823936 0.33914209 -405.18744 0 804100 -405.18744 -405.18744 0.067249983 0.083404666 0.016761906 0.10158338 -405.18744 0 804200 -405.18744 -405.18744 -3.4763438e-05 0.001839264 -0.0015335352 -0.00041001903 -405.18744 0 804300 -405.18744 -405.18744 -1.5211555e-07 -9.5966533e-07 1.7734541e-06 -1.2701354e-06 -405.18744 0 804400 -405.18744 -405.18744 -1.6493945e-08 -2.0757643e-08 -3.6889054e-09 -2.5035286e-08 -405.18744 0 804500 -405.18744 -405.18744 -1.3948552e-08 -1.6075679e-08 -2.1598802e-08 -4.1711741e-09 -405.18744 0 804503 -405.18744 -405.18744 -2.3907652e-09 -2.2674059e-09 7.8903237e-10 -5.6939222e-09 -405.18744 0 Loop time of 15.6495 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 = -405.187105325 -405.187439673 -405.187439673 Force two-norm initial, final = 0.520485 6.30863e-12 Force max component initial, final = 0.360514 4.86016e-12 Final line search alpha, max atom move = 1 4.86016e-12 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.16 | 14.16 | 14.16 | 0.0 | 90.48 Neigh | 0.25992 | 0.25992 | 0.25992 | 0.0 | 1.66 Comm | 0.41229 | 0.41229 | 0.41229 | 0.0 | 2.63 Output | 0.00043988 | 0.00043988 | 0.00043988 | 0.0 | 0.00 Modify | 0.0017385 | 0.0017385 | 0.0017385 | 0.0 | 0.01 Other | | 0.815 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 804503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 804503 -405.18241 -405.18241 4.6144147 -462.87839 459.00633 17.715305 -405.18241 0 804600 -405.18254 -405.18254 0.38276718 -0.83916859 -0.30100419 2.2884743 -405.18254 0 804700 -405.18254 -405.18254 0.051394772 1.4321835 -0.18417759 -1.0938216 -405.18254 0 804800 -405.18254 -405.18254 -0.21485335 0.16326573 -0.81450403 0.0066782627 -405.18254 0 804900 -405.18254 -405.18254 0.031610612 0.057982008 0.0089278138 0.027922016 -405.18254 0 805000 -405.18254 -405.18254 0.019336345 0.065327924 -0.011295328 0.0039764391 -405.18254 0 805100 -405.18254 -405.18254 0.0019610701 0.0046306206 0.0033635409 -0.0021109511 -405.18254 0 805200 -405.18254 -405.18254 0.00011804903 -0.00016998896 0.00071877812 -0.00019464208 -405.18254 0 805300 -405.18254 -405.18254 -3.4894053e-09 -6.9149256e-09 4.0552286e-09 -7.6085189e-09 -405.18254 0 805357 -405.18254 -405.18254 5.9551259e-09 2.5037925e-08 -1.119932e-10 -7.0605544e-09 -405.18254 0 Loop time of 17.2398 on 1 procs for 854 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.182413267 -405.182540645 -405.182540645 Force two-norm initial, final = 0.557311 2.81626e-11 Force max component initial, final = 0.39506 2.13751e-11 Final line search alpha, max atom move = 1 2.13751e-11 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.622 | 15.622 | 15.622 | 0.0 | 90.61 Neigh | 0.049285 | 0.049285 | 0.049285 | 0.0 | 0.29 Comm | 0.33437 | 0.33437 | 0.33437 | 0.0 | 1.94 Output | 0.00037575 | 0.00037575 | 0.00037575 | 0.0 | 0.00 Modify | 0.0019362 | 0.0019362 | 0.0019362 | 0.0 | 0.01 Other | | 1.232 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43384 ave 43384 max 43384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43384 Ave neighs/atom = 374 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 : 805357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 805357 -405.14613 -405.14613 78.528477 -573.96279 476.20294 333.34528 -405.14613 0 805400 -405.14662 -405.14662 2.4687298 -3.5229214 14.770387 -3.8412766 -405.14662 0 805500 -405.14664 -405.14664 0.27426652 -8.4635802 0.084351212 9.2020285 -405.14664 0 805600 -405.14664 -405.14664 0.69952982 1.2811969 -0.19481873 1.0122112 -405.14664 0 805700 -405.14664 -405.14664 0.63824917 1.0203034 1.5146043 -0.62016015 -405.14664 0 805800 -405.14664 -405.14664 -0.75888158 -0.18082266 -0.16963797 -1.9261841 -405.14664 0 805900 -405.14664 -405.14664 -0.014767467 0.089109127 0.084089695 -0.21750122 -405.14664 0 806000 -405.14664 -405.14664 -0.098524906 -0.17934086 0.061220698 -0.17745456 -405.14664 0 806100 -405.14664 -405.14664 -0.0020369518 -0.0075444217 -0.0025396545 0.0039732207 -405.14664 0 806200 -405.14664 -405.14664 -1.1473478e-06 -1.5406561e-06 -8.9216049e-07 -1.0092268e-06 -405.14664 0 806300 -405.14664 -405.14664 -3.4590191e-08 -2.8515054e-08 -1.3986059e-08 -6.1269459e-08 -405.14664 0 806340 -405.14664 -405.14664 1.630822e-09 2.6992039e-10 5.643896e-10 4.058156e-09 -405.14664 0 Loop time of 21.5131 on 1 procs for 983 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 = -405.146125853 -405.146644835 -405.146644835 Force two-norm initial, final = 0.703885 4.47136e-12 Force max component initial, final = 0.489871 3.46384e-12 Final line search alpha, max atom move = 1 3.46384e-12 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.57 | 18.57 | 18.57 | 0.0 | 86.32 Neigh | 0.74299 | 0.74299 | 0.74299 | 0.0 | 3.45 Comm | 0.57193 | 0.57193 | 0.57193 | 0.0 | 2.66 Output | 0.00046897 | 0.00046897 | 0.00046897 | 0.0 | 0.00 Modify | 0.0024171 | 0.0024171 | 0.0024171 | 0.0 | 0.01 Other | | 1.626 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43395 ave 43395 max 43395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43395 Ave neighs/atom = 374.095 Neighbor list builds = 86 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 806340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 806340 -405.08707 -405.08707 112.95825 -666.29504 470.024 535.14578 -405.08707 0 806400 -405.08809 -405.08809 -18.220309 -44.0722 0.14279353 -10.731521 -405.08809 0 806500 -405.08812 -405.08812 -0.81292007 3.2261359 -3.7386588 -1.9262373 -405.08812 0 806600 -405.08812 -405.08812 -1.4089569 -3.1546623 -0.5069876 -0.5652209 -405.08812 0 806700 -405.08812 -405.08812 -0.023973068 -0.80100852 -0.23280496 0.96189428 -405.08812 0 806800 -405.08812 -405.08812 -0.26601688 -0.41804619 -0.25507785 -0.12492659 -405.08812 0 806900 -405.08812 -405.08812 -0.016148186 -0.048692766 0.013996563 -0.013748355 -405.08812 0 807000 -405.08812 -405.08812 0.0020628582 -0.00089279016 0.00313046 0.0039509047 -405.08812 0 807006 -405.08812 -405.08812 -0.0013180518 0.0016402949 -0.0020926593 -0.003501791 -405.08812 0 Loop time of 14.7525 on 1 procs for 666 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 = -405.087069771 -405.088119988 -405.088119988 Force two-norm initial, final = 0.846578 4.72642e-06 Force max component initial, final = 0.568774 2.98895e-06 Final line search alpha, max atom move = 1 2.98895e-06 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.789 | 12.789 | 12.789 | 0.0 | 86.69 Neigh | 0.67669 | 0.67669 | 0.67669 | 0.0 | 4.59 Comm | 0.33726 | 0.33726 | 0.33726 | 0.0 | 2.29 Output | 0.00034904 | 0.00034904 | 0.00034904 | 0.0 | 0.00 Modify | 0.0018854 | 0.0018854 | 0.0018854 | 0.0 | 0.01 Other | | 0.947 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 70 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 807006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807006 -405.01464 -405.01464 134.22624 -686.1104 446.64529 642.14383 -405.01464 0 807100 -405.01611 -405.01611 8.7997376 30.071184 -1.4751777 -2.1967936 -405.01611 0 807200 -405.01612 -405.01612 -1.031714 -3.3664755 -1.2704236 1.5417571 -405.01612 0 807300 -405.01612 -405.01612 -0.40221379 -1.1541912 0.88169226 -0.93414241 -405.01612 0 807400 -405.01612 -405.01612 3.0261446 0.58926899 3.302273 5.1868917 -405.01612 0 807500 -405.01612 -405.01612 0.027816853 0.050752188 0.012249164 0.020449207 -405.01612 0 807600 -405.01612 -405.01612 0.010290857 0.0080048855 0.011059865 0.011807819 -405.01612 0 807664 -405.01612 -405.01612 0.021133503 0.036050001 0.025333427 0.0020170816 -405.01612 0 Loop time of 14.5985 on 1 procs for 658 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 = -405.014642911 -405.016117577 -405.016117577 Force two-norm initial, final = 0.907853 4.61215e-05 Force max component initial, final = 0.585742 3.07908e-05 Final line search alpha, max atom move = 1 3.07908e-05 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.019 | 13.019 | 13.019 | 0.0 | 89.18 Neigh | 0.61704 | 0.61704 | 0.61704 | 0.0 | 4.23 Comm | 0.30322 | 0.30322 | 0.30322 | 0.0 | 2.08 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.00 Modify | 0.0017576 | 0.0017576 | 0.0017576 | 0.0 | 0.01 Other | | 0.657 | | | 4.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43390 ave 43390 max 43390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43390 Ave neighs/atom = 374.052 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 : 807664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 807664 -404.93821 -404.93821 150.17505 -661.35475 412.25917 699.62072 -404.93821 0 807700 -404.93968 -404.93968 21.04469 92.577715 45.049045 -74.492691 -404.93968 0 807800 -404.9398 -404.9398 2.866832 8.4296626 8.8083514 -8.6375179 -404.9398 0 807900 -404.9398 -404.9398 0.50787569 0.99015794 -0.88467168 1.4181408 -404.9398 0 808000 -404.9398 -404.9398 -0.50347205 -0.56586978 -1.0741098 0.12956343 -404.9398 0 808100 -404.9398 -404.9398 -0.10417061 -0.045501277 -0.21851191 -0.048498652 -404.9398 0 808200 -404.9398 -404.9398 0.019560864 0.043433413 0.012126431 0.0031227487 -404.9398 0 808300 -404.9398 -404.9398 0.0062345668 0.00010103001 0.010617621 0.0079850492 -404.9398 0 808326 -404.9398 -404.9398 -0.0060734922 -0.0096409251 0.009402408 -0.01798196 -404.9398 0 Loop time of 14.8517 on 1 procs for 662 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 = -404.938212309 -404.939801666 -404.939801666 Force two-norm initial, final = 0.915915 1.99989e-05 Force max component initial, final = 0.597343 1.53515e-05 Final line search alpha, max atom move = 1 1.53515e-05 Iterations, force evaluations = 662 1324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.69 | 12.69 | 12.69 | 0.0 | 85.45 Neigh | 0.76384 | 0.76384 | 0.76384 | 0.0 | 5.14 Comm | 0.46016 | 0.46016 | 0.46016 | 0.0 | 3.10 Output | 0.00033903 | 0.00033903 | 0.00033903 | 0.0 | 0.00 Modify | 0.021903 | 0.021903 | 0.021903 | 0.0 | 0.15 Other | | 0.9151 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43390 ave 43390 max 43390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43390 Ave neighs/atom = 374.052 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 : 808326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808326 -404.86582 -404.86582 143.81682 -585.935 336.01235 681.37311 -404.86582 0 808400 -404.86721 -404.86721 -11.421269 -20.982356 -2.9515514 -10.329899 -404.86721 0 808500 -404.86724 -404.86724 1.6468193 -1.4227527 3.1116217 3.251589 -404.86724 0 808600 -404.86724 -404.86724 -0.42455073 0.78918762 -0.66839564 -1.3944442 -404.86724 0 808700 -404.86724 -404.86724 0.15150295 0.5315367 1.7531451 -1.830173 -404.86724 0 808800 -404.86724 -404.86724 0.053221295 0.061425346 0.071448695 0.026789843 -404.86724 0 808900 -404.86724 -404.86724 0.013318241 0.02410771 0.0058621361 0.0099848776 -404.86724 0 808966 -404.86724 -404.86724 -0.0012155844 0.0064169517 -0.0042273024 -0.0058364025 -404.86724 0 Loop time of 14.326 on 1 procs for 640 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 = -404.865822712 -404.867241792 -404.867241792 Force two-norm initial, final = 0.840655 8.6997e-06 Force max component initial, final = 0.581834 5.48166e-06 Final line search alpha, max atom move = 1 5.48166e-06 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.512 | 12.512 | 12.512 | 0.0 | 87.33 Neigh | 0.74839 | 0.74839 | 0.74839 | 0.0 | 5.22 Comm | 0.40532 | 0.40532 | 0.40532 | 0.0 | 2.83 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.00 Modify | 0.0015547 | 0.0015547 | 0.0015547 | 0.0 | 0.01 Other | | 0.6589 | | | 4.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 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 : 808966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 808966 -404.80362 -404.80362 125.29849 -481.90533 267.84522 589.95558 -404.80362 0 809000 -404.80459 -404.80459 -12.676533 -9.6300906 -3.8441313 -24.555378 -404.80459 0 809100 -404.80466 -404.80466 4.2364482 5.6183859 -0.071876534 7.1628352 -404.80466 0 809200 -404.80466 -404.80466 8.8510201 5.1776219 14.238284 7.1371545 -404.80466 0 809300 -404.80467 -404.80467 -0.072100374 0.61985838 0.79333706 -1.6294966 -404.80467 0 809400 -404.80467 -404.80467 -0.11734244 0.086803952 0.083475978 -0.52230724 -404.80467 0 809500 -404.80467 -404.80467 0.23001994 0.13887479 0.1223252 0.42885983 -404.80467 0 809600 -404.80467 -404.80467 0.13231919 0.20482002 0.2647355 -0.072597929 -404.80467 0 809689 -404.80467 -404.80467 -0.01321002 -0.0080618142 -0.015266317 -0.016301928 -404.80467 0 Loop time of 16.0045 on 1 procs for 723 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 = -404.80362445 -404.804666162 -404.804666162 Force two-norm initial, final = 0.708379 2.8527e-05 Force max component initial, final = 0.503828 1.39207e-05 Final line search alpha, max atom move = 1 1.39207e-05 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.077 | 14.077 | 14.077 | 0.0 | 87.96 Neigh | 0.64242 | 0.64242 | 0.64242 | 0.0 | 4.01 Comm | 0.41315 | 0.41315 | 0.41315 | 0.0 | 2.58 Output | 0.00033236 | 0.00033236 | 0.00033236 | 0.0 | 0.00 Modify | 0.001765 | 0.001765 | 0.001765 | 0.0 | 0.01 Other | | 0.8699 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43390 ave 43390 max 43390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43390 Ave neighs/atom = 374.052 Neighbor list builds = 74 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 809689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 809689 -404.75625 -404.75625 87.81939 -361.64487 184.17754 440.9255 -404.75625 0 809700 -404.75672 -404.75672 12.071864 3.185873 19.82674 13.202979 -404.75672 0 809800 -404.75683 -404.75683 -14.426316 -16.082218 -22.192801 -5.0039292 -404.75683 0 809900 -404.75684 -404.75684 -1.2800103 0.054434745 -3.3636271 -0.53083856 -404.75684 0 810000 -404.75684 -404.75684 0.626064 -0.63526009 1.1905769 1.3228752 -404.75684 0 810100 -404.75684 -404.75684 0.33545153 1.2986492 -0.21498364 -0.077310934 -404.75684 0 810200 -404.75684 -404.75684 -0.050590326 -0.32034436 -0.10198933 0.27056272 -404.75684 0 810300 -404.75684 -404.75684 0.011019214 0.0051133921 0.02151133 0.0064329196 -404.75684 0 810400 -404.75684 -404.75684 -0.002217987 -0.0019653368 -0.0023784696 -0.0023101546 -404.75684 0 810500 -404.75684 -404.75684 -4.828584e-09 -1.6604959e-08 2.0494913e-07 -2.0282992e-07 -404.75684 0 810600 -404.75684 -404.75684 -3.134942e-08 -1.4622835e-08 -7.776844e-08 -1.6569852e-09 -404.75684 0 810602 -404.75684 -404.75684 -5.8913386e-09 -4.4334165e-08 1.5061122e-08 1.1599027e-08 -404.75684 0 Loop time of 20.2274 on 1 procs for 913 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 = -404.756249988 -404.756841769 -404.756841769 Force two-norm initial, final = 0.526405 4.77286e-11 Force max component initial, final = 0.376595 3.78746e-11 Final line search alpha, max atom move = 1 3.78746e-11 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.568 | 17.568 | 17.568 | 0.0 | 86.85 Neigh | 0.81475 | 0.81475 | 0.81475 | 0.0 | 4.03 Comm | 0.59712 | 0.59712 | 0.59712 | 0.0 | 2.95 Output | 0.00047493 | 0.00047493 | 0.00047493 | 0.0 | 0.00 Modify | 0.0021813 | 0.0021813 | 0.0021813 | 0.0 | 0.01 Other | | 1.245 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43382 ave 43382 max 43382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43382 Ave neighs/atom = 373.983 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 : 810602 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 810602 -404.72661 -404.72661 69.185669 -204.04405 120.20552 291.39554 -404.72661 0 810700 -404.72685 -404.72685 2.8780293 3.4134617 -4.594868 9.8154942 -404.72685 0 810800 -404.72685 -404.72685 0.2887854 0.40410243 0.56808644 -0.10583265 -404.72685 0 810900 -404.72685 -404.72685 0.61222243 0.64425256 0.60774222 0.5846725 -404.72685 0 811000 -404.72685 -404.72685 -0.095309048 -0.15712064 -0.00054636242 -0.12826014 -404.72685 0 811100 -404.72685 -404.72685 -0.013801127 -0.06843937 -0.0022124674 0.029248458 -404.72685 0 811200 -404.72685 -404.72685 0.0016826157 0.0017385962 0.038819059 -0.035509808 -404.72685 0 811300 -404.72685 -404.72685 0.0041657483 -0.040941749 -0.02914061 0.082579604 -404.72685 0 811400 -404.72685 -404.72685 1.6304583e-05 -0.00013638022 -3.6713948e-06 0.00018896536 -404.72685 0 811500 -404.72685 -404.72685 7.2039125e-07 4.8875683e-07 1.1367054e-06 5.3571151e-07 -404.72685 0 811549 -404.72685 -404.72685 -1.5678329e-07 -2.5616362e-07 -2.0227961e-07 -1.1906652e-08 -404.72685 0 Loop time of 20.3212 on 1 procs for 947 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 = -404.726609755 -404.726850239 -404.726850239 Force two-norm initial, final = 0.329958 2.81592e-10 Force max component initial, final = 0.248899 2.18837e-10 Final line search alpha, max atom move = 1 2.18837e-10 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.324 | 18.324 | 18.324 | 0.0 | 90.17 Neigh | 0.32948 | 0.32948 | 0.32948 | 0.0 | 1.62 Comm | 0.44819 | 0.44819 | 0.44819 | 0.0 | 2.21 Output | 0.02102 | 0.02102 | 0.02102 | 0.0 | 0.10 Modify | 0.00227 | 0.00227 | 0.00227 | 0.0 | 0.01 Other | | 1.196 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 28 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 811549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 811549 -404.71657 -404.71657 22.056922 -65.085336 39.345157 91.910945 -404.71657 0 811600 -404.7166 -404.7166 -1.0141814 -1.3712329 -3.2893509 1.6180396 -404.7166 0 811700 -404.7166 -404.7166 1.232666 2.0202085 2.7356402 -1.0578508 -404.7166 0 811800 -404.7166 -404.7166 2.0686051 1.6017249 1.6104266 2.9936638 -404.7166 0 811900 -404.7166 -404.7166 0.089979625 0.091227053 0.086968435 0.091743387 -404.7166 0 812000 -404.7166 -404.7166 -0.031334587 -0.081964306 -0.20408561 0.19204616 -404.7166 0 812100 -404.7166 -404.7166 -0.019695897 -0.076466655 -0.062433044 0.079812007 -404.7166 0 812200 -404.7166 -404.7166 -0.024759221 0.016595738 -0.092361838 0.0014884379 -404.7166 0 812300 -404.7166 -404.7166 0.013425939 0.029356112 0.015235027 -0.0043133225 -404.7166 0 812400 -404.7166 -404.7166 8.9767929e-06 5.7854439e-06 1.2019814e-05 9.1251205e-06 -404.7166 0 812500 -404.7166 -404.7166 -4.9651283e-09 1.307543e-08 -8.9611619e-09 -1.9009653e-08 -404.7166 0 812561 -404.7166 -404.7166 1.3364752e-09 1.4751361e-09 3.0456324e-10 2.2297262e-09 -404.7166 0 Loop time of 21.6201 on 1 procs for 1012 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 = -404.716565534 -404.716597792 -404.716597792 Force two-norm initial, final = 0.105841 5.04698e-12 Force max component initial, final = 0.0785114 1.90464e-12 Final line search alpha, max atom move = 1 1.90464e-12 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.421 | 19.421 | 19.421 | 0.0 | 89.83 Neigh | 0.2245 | 0.2245 | 0.2245 | 0.0 | 1.04 Comm | 0.59067 | 0.59067 | 0.59067 | 0.0 | 2.73 Output | 0.00048852 | 0.00048852 | 0.00048852 | 0.0 | 0.00 Modify | 0.0023808 | 0.0023808 | 0.0023808 | 0.0 | 0.01 Other | | 1.381 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 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 : 812561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 812561 -404.72684 -404.72684 -14.535874 87.62086 -46.003251 -85.225232 -404.72684 0 812600 -404.72688 -404.72688 2.44477 1.8536161 4.6119571 0.86873659 -404.72688 0 812700 -404.72688 -404.72688 -0.63942039 -0.12033564 -3.4612765 1.663351 -404.72688 0 812800 -404.72688 -404.72688 -1.4813334 -0.62113871 -1.8541708 -1.9686906 -404.72688 0 812900 -404.72688 -404.72688 0.57082214 0.4262009 0.26700034 1.0192652 -404.72688 0 813000 -404.72688 -404.72688 -0.086904652 -0.17940215 -0.16848142 0.087169613 -404.72688 0 813100 -404.72688 -404.72688 0.0012520055 -0.0002343608 0.0028908771 0.0010995002 -404.72688 0 813200 -404.72688 -404.72688 4.4686233e-07 6.0450686e-07 3.832892e-07 3.5279094e-07 -404.72688 0 813300 -404.72688 -404.72688 1.9537881e-09 -6.5152695e-09 1.1534571e-08 8.4206308e-10 -404.72688 0 813336 -404.72688 -404.72688 3.5067632e-09 1.5683935e-08 3.1656928e-09 -8.3293387e-09 -404.72688 0 Loop time of 16.4283 on 1 procs for 775 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 = -404.726838777 -404.726878059 -404.726878059 Force two-norm initial, final = 0.115981 1.63568e-11 Force max component initial, final = 0.0748481 1.3397e-11 Final line search alpha, max atom move = 1 1.3397e-11 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.242 | 15.242 | 15.242 | 0.0 | 92.78 Neigh | 0.073975 | 0.073975 | 0.073975 | 0.0 | 0.45 Comm | 0.30256 | 0.30256 | 0.30256 | 0.0 | 1.84 Output | 0.00039387 | 0.00039387 | 0.00039387 | 0.0 | 0.00 Modify | 0.0017784 | 0.0017784 | 0.0017784 | 0.0 | 0.01 Other | | 0.8076 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43442 ave 43442 max 43442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43442 Ave neighs/atom = 374.5 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 : 813336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813336 -404.75674 -404.75674 -61.603841 222.01382 -125.87131 -280.95404 -404.75674 0 813400 -404.75698 -404.75698 12.493091 9.0907254 16.604629 11.783919 -404.75698 0 813500 -404.75699 -404.75699 2.2957154 3.4494905 4.0042962 -0.56664048 -404.75699 0 813600 -404.75699 -404.75699 0.98931522 2.0380615 1.4207808 -0.49089664 -404.75699 0 813700 -404.75699 -404.75699 -0.52143517 -0.85406395 -0.7590318 0.048790243 -404.75699 0 813800 -404.75699 -404.75699 -0.25093452 -0.73579866 -0.17134957 0.15434466 -404.75699 0 813896 -404.75699 -404.75699 0.052711736 0.038358017 0.070637372 0.049139819 -404.75699 0 Loop time of 12.6509 on 1 procs for 560 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 = -404.756739097 -404.756991793 -404.756991793 Force two-norm initial, final = 0.333796 9.90762e-05 Force max component initial, final = 0.239995 6.03396e-05 Final line search alpha, max atom move = 1 6.03396e-05 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.9 | 10.9 | 10.9 | 0.0 | 86.16 Neigh | 0.60149 | 0.60149 | 0.60149 | 0.0 | 4.75 Comm | 0.37463 | 0.37463 | 0.37463 | 0.0 | 2.96 Output | 0.00026107 | 0.00026107 | 0.00026107 | 0.0 | 0.00 Modify | 0.0016146 | 0.0016146 | 0.0016146 | 0.0 | 0.01 Other | | 0.7732 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43456 ave 43456 max 43456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43456 Ave neighs/atom = 374.621 Neighbor list builds = 82 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 813896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 813896 -404.80449 -404.80449 -89.469582 361.21847 -189.89634 -439.73087 -404.80449 0 813900 -404.80487 -404.80487 175.21838 249.41626 35.061082 241.17779 -404.80487 0 814000 -404.8051 -404.8051 2.7708536 4.5286089 1.4628173 2.3211347 -404.8051 0 814100 -404.8051 -404.8051 0.77361958 2.8143828 -0.18859538 -0.30492873 -404.8051 0 814200 -404.8051 -404.8051 1.0815109 0.12090061 0.49024303 2.6333892 -404.8051 0 814300 -404.8051 -404.8051 0.063341362 -0.098835028 -0.018051921 0.30691103 -404.8051 0 814400 -404.8051 -404.8051 -0.016046467 -0.020121545 -0.0079664321 -0.020051424 -404.8051 0 814500 -404.8051 -404.8051 0.0012260542 0.0085093933 0.00024188052 -0.0050731112 -404.8051 0 814600 -404.8051 -404.8051 -0.001797204 -0.0011064292 -0.035262543 0.03097736 -404.8051 0 814700 -404.8051 -404.8051 -7.4586205e-07 3.5895555e-07 4.0128021e-07 -2.9978219e-06 -404.8051 0 814800 -404.8051 -404.8051 -1.081808e-08 2.985431e-08 -1.8906524e-08 -4.3402026e-08 -404.8051 0 814865 -404.8051 -404.8051 -6.7892552e-09 -6.4834892e-09 -1.1013855e-08 -2.8704213e-09 -404.8051 0 Loop time of 20.9742 on 1 procs for 969 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 = -404.804492344 -404.805103815 -404.805103815 Force two-norm initial, final = 0.527035 1.27961e-11 Force max component initial, final = 0.375604 9.40785e-12 Final line search alpha, max atom move = 1 9.40785e-12 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.59 | 18.59 | 18.59 | 0.0 | 88.63 Neigh | 0.45295 | 0.45295 | 0.45295 | 0.0 | 2.16 Comm | 0.66034 | 0.66034 | 0.66034 | 0.0 | 3.15 Output | 0.00048923 | 0.00048923 | 0.00048923 | 0.0 | 0.00 Modify | 0.002296 | 0.002296 | 0.002296 | 0.0 | 0.01 Other | | 1.269 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43456 ave 43456 max 43456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43456 Ave neighs/atom = 374.621 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 : 814865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 814865 -404.86681 -404.86681 -128.91182 460.3667 -273.33048 -573.77168 -404.86681 0 814900 -404.86776 -404.86776 11.917598 11.987894 20.122098 3.6428024 -404.86776 0 815000 -404.86786 -404.86786 1.1595511 6.5678733 2.6992347 -5.7884548 -404.86786 0 815100 -404.86786 -404.86786 -0.16443521 0.8357804 -1.2723537 -0.05673235 -404.86786 0 815200 -404.86786 -404.86786 0.49050148 -0.29554015 0.74746093 1.0195837 -404.86786 0 815300 -404.86786 -404.86786 -0.17725832 -0.47118528 0.14343585 -0.20402553 -404.86786 0 815400 -404.86786 -404.86786 0.020273429 0.0080857915 0.025602585 0.02713191 -404.86786 0 815422 -404.86786 -404.86786 0.0047897443 0.0024246834 0.014877153 -0.0029326032 -404.86786 0 Loop time of 12.2962 on 1 procs for 557 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 = -404.866811288 -404.867856051 -404.867856051 Force two-norm initial, final = 0.688981 3.24925e-05 Force max component initial, final = 0.49006 1.27069e-05 Final line search alpha, max atom move = 1 1.27069e-05 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.659 | 10.659 | 10.659 | 0.0 | 86.68 Neigh | 0.52067 | 0.52067 | 0.52067 | 0.0 | 4.23 Comm | 0.3277 | 0.3277 | 0.3277 | 0.0 | 2.67 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.00 Modify | 0.0012808 | 0.0012808 | 0.0012808 | 0.0 | 0.01 Other | | 0.7873 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43484 ave 43484 max 43484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43484 Ave neighs/atom = 374.862 Neighbor list builds = 66 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 815422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 815422 -404.93893 -404.93893 -146.21549 559.76271 -329.88636 -668.52281 -404.93893 0 815500 -404.9403 -404.9403 -29.776582 -50.77071 -22.97571 -15.583325 -404.9403 0 815600 -404.94033 -404.94033 1.255744 -2.5416819 2.3814998 3.9274142 -404.94033 0 815700 -404.94033 -404.94033 0.45507792 0.19829723 2.3657995 -1.1988629 -404.94033 0 815800 -404.94033 -404.94033 0.10448679 -0.46702479 -0.75585079 1.536336 -404.94033 0 815900 -404.94033 -404.94033 0.80706874 0.23591378 1.971095 0.21419741 -404.94033 0 816000 -404.94033 -404.94033 -0.017851958 -0.045218186 -0.0091427362 0.00080504762 -404.94033 0 816100 -404.94033 -404.94033 -0.014548792 -0.016611312 -0.0061148952 -0.020920169 -404.94033 0 816118 -404.94033 -404.94033 0.00096335998 -0.0026832217 0.0095406779 -0.0039673762 -404.94033 0 Loop time of 15.501 on 1 procs for 696 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 = -404.938926817 -404.940334535 -404.940334535 Force two-norm initial, final = 0.816884 1.18414e-05 Force max component initial, final = 0.570924 8.14818e-06 Final line search alpha, max atom move = 1 8.14818e-06 Iterations, force evaluations = 696 1392 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.287 | 13.287 | 13.287 | 0.0 | 85.72 Neigh | 0.75913 | 0.75913 | 0.75913 | 0.0 | 4.90 Comm | 0.40227 | 0.40227 | 0.40227 | 0.0 | 2.60 Output | 0.00034499 | 0.00034499 | 0.00034499 | 0.0 | 0.00 Modify | 0.021922 | 0.021922 | 0.021922 | 0.0 | 0.14 Other | | 1.031 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43500 ave 43500 max 43500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43500 Ave neighs/atom = 375 Neighbor list builds = 80 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 816118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816118 -405.01465 -405.01465 -133.54051 656.29451 -401.03986 -655.87618 -405.01465 0 816200 -405.01616 -405.01616 -30.763 19.13721 -62.489481 -48.93673 -405.01616 0 816300 -405.01617 -405.01617 -1.2292698 -1.6653989 -3.5256565 1.5032461 -405.01617 0 816400 -405.01618 -405.01618 0.13453772 -1.0194205 -0.86451034 2.287544 -405.01618 0 816500 -405.01618 -405.01618 1.1726883 1.2313377 1.2245835 1.0621436 -405.01618 0 816600 -405.01618 -405.01618 -1.0134238 -1.1760252 -0.4885453 -1.3757008 -405.01618 0 816642 -405.01618 -405.01618 -0.061590067 -0.077674302 -0.095338324 -0.011757574 -405.01618 0 Loop time of 12.1404 on 1 procs for 524 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 = -405.014654527 -405.016175238 -405.016175238 Force two-norm initial, final = 0.883755 0.00016901 Force max component initial, final = 0.560412 8.14187e-05 Final line search alpha, max atom move = 1 8.14187e-05 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.087 | 10.087 | 10.087 | 0.0 | 83.09 Neigh | 1.0427 | 1.0427 | 1.0427 | 0.0 | 8.59 Comm | 0.2533 | 0.2533 | 0.2533 | 0.0 | 2.09 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.00 Modify | 0.021727 | 0.021727 | 0.021727 | 0.0 | 0.18 Other | | 0.7352 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43516 ave 43516 max 43516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43516 Ave neighs/atom = 375.138 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 : 816642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 816642 -405.08601 -405.08601 -137.0831 657.17454 -426.75357 -641.67028 -405.08601 0 816700 -405.08741 -405.08741 25.438557 37.64598 39.365037 -0.69534552 -405.08741 0 816800 -405.08745 -405.08745 -10.484072 -13.744512 -8.8597828 -8.8479214 -405.08745 0 816900 -405.08745 -405.08745 -1.5300381 0.0035250545 -2.6131957 -1.9804436 -405.08745 0 817000 -405.08746 -405.08746 -0.021591207 -0.1874048 -0.24106807 0.36369925 -405.08746 0 817100 -405.08746 -405.08746 0.050249489 -0.41960911 0.32722399 0.2431336 -405.08746 0 817200 -405.08746 -405.08746 -0.13986672 -0.15783482 -0.14046184 -0.12130351 -405.08746 0 817300 -405.08746 -405.08746 -0.029865215 -0.044761569 -0.056498114 0.011664039 -405.08746 0 817400 -405.08746 -405.08746 0.00063810815 0.00078561418 0.00077093082 0.00035777946 -405.08746 0 817413 -405.08746 -405.08746 -3.1265255e-05 0.00014032062 0.00040920302 -0.0006433194 -405.08746 0 Loop time of 17.2215 on 1 procs for 771 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 = -405.086007346 -405.087455157 -405.087455157 Force two-norm initial, final = 0.882995 7.57529e-07 Force max component initial, final = 0.5611 5.49332e-07 Final line search alpha, max atom move = 1 5.49332e-07 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.927 | 14.927 | 14.927 | 0.0 | 86.68 Neigh | 0.92553 | 0.92553 | 0.92553 | 0.0 | 5.37 Comm | 0.25552 | 0.25552 | 0.25552 | 0.0 | 1.48 Output | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 0.00 Modify | 0.0017622 | 0.0017622 | 0.0017622 | 0.0 | 0.01 Other | | 1.111 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7236 ave 7236 max 7236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43536 ave 43536 max 43536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43536 Ave neighs/atom = 375.31 Neighbor list builds = 104 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 817413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 817413 -405.14377 -405.14377 -92.427512 641.44006 -444.42896 -474.29363 -405.14377 0 817500 -405.14469 -405.14469 -19.636942 4.2458458 -50.047054 -13.109618 -405.14469 0 817600 -405.14472 -405.14472 -0.4203086 -0.37376187 4.964373 -5.8515369 -405.14472 0 817700 -405.14472 -405.14472 1.5827145 0.71428362 -0.10151277 4.1353726 -405.14472 0 817800 -405.14472 -405.14472 0.24591715 1.2102014 -0.070067116 -0.40238287 -405.14472 0 817900 -405.14472 -405.14472 -0.067252632 -0.20259109 -0.43771049 0.43854369 -405.14472 0 818000 -405.14472 -405.14472 0.71770467 0.42279768 0.94417078 0.78614554 -405.14472 0 818100 -405.14472 -405.14472 -0.010697143 0.14547901 -0.16003808 -0.017532364 -405.14472 0 818200 -405.14472 -405.14472 -0.00043241722 -0.00043346966 -0.00042414892 -0.00043963307 -405.14472 0 818300 -405.14472 -405.14472 -3.3835835e-07 -2.9425569e-07 -3.3817188e-07 -3.8264749e-07 -405.14472 0 818400 -405.14472 -405.14472 -1.9905422e-08 3.3193451e-09 -4.8854553e-08 -1.4181057e-08 -405.14472 0 818433 -405.14472 -405.14472 -4.4994609e-09 -5.3357823e-09 1.881254e-09 -1.0043854e-08 -405.14472 0 Loop time of 22.4315 on 1 procs for 1020 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 = -405.143770704 -405.144722245 -405.144722245 Force two-norm initial, final = 0.792689 1.18978e-11 Force max component initial, final = 0.547598 8.5753e-12 Final line search alpha, max atom move = 1 8.5753e-12 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.803 | 19.803 | 19.803 | 0.0 | 88.28 Neigh | 0.89551 | 0.89551 | 0.89551 | 0.0 | 3.99 Comm | 0.48922 | 0.48922 | 0.48922 | 0.0 | 2.18 Output | 0.00047088 | 0.00047088 | 0.00047088 | 0.0 | 0.00 Modify | 0.0024233 | 0.0024233 | 0.0024233 | 0.0 | 0.01 Other | | 1.241 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43544 ave 43544 max 43544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43544 Ave neighs/atom = 375.379 Neighbor list builds = 98 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 818433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 818433 -405.1782 -405.1782 -49.344339 571.25657 -461.9987 -257.29088 -405.1782 0 818500 -405.17866 -405.17866 -5.3976501 -9.7276693 -1.0411712 -5.4241099 -405.17866 0 818600 -405.17868 -405.17868 -4.5789114 -5.9151161 -8.546173 0.72455504 -405.17868 0 818700 -405.17868 -405.17868 0.14493719 -1.1998557 -1.1507727 2.78544 -405.17868 0 818800 -405.17868 -405.17868 0.22221942 -0.75704646 -0.094358873 1.5180636 -405.17868 0 818900 -405.17868 -405.17868 0.15704673 0.14766095 0.072063182 0.25141605 -405.17868 0 819000 -405.17868 -405.17868 -0.058554671 -0.035149654 -0.053918571 -0.086595788 -405.17868 0 819100 -405.17868 -405.17868 -0.0033593663 -0.0045743313 -0.0095382173 0.0040344499 -405.17868 0 819200 -405.17868 -405.17868 1.4053655e-05 2.0312706e-05 1.1697263e-05 1.0150996e-05 -405.17868 0 819300 -405.17868 -405.17868 1.4844655e-09 -7.8772828e-09 1.5925326e-09 1.0738147e-08 -405.17868 0 819346 -405.17868 -405.17868 6.1541697e-09 1.0408402e-08 -3.8110501e-09 1.1865157e-08 -405.17868 0 Loop time of 20.1274 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 = -405.178195649 -405.17867979 -405.17867979 Force two-norm initial, final = 0.670227 1.46894e-11 Force max component initial, final = 0.48764 1.01277e-11 Final line search alpha, max atom move = 1 1.01277e-11 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.641 | 17.641 | 17.641 | 0.0 | 87.65 Neigh | 0.66851 | 0.66851 | 0.66851 | 0.0 | 3.32 Comm | 0.60777 | 0.60777 | 0.60777 | 0.0 | 3.02 Output | 0.00043488 | 0.00043488 | 0.00043488 | 0.0 | 0.00 Modify | 0.0021789 | 0.0021789 | 0.0021789 | 0.0 | 0.01 Other | | 1.208 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43514 ave 43514 max 43514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43514 Ave neighs/atom = 375.121 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 819346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819346 -405.18099 -405.18099 8.5733727 451.59781 -446.76842 20.890728 -405.18099 0 819400 -405.18111 -405.18111 -1.3784581 -4.205587 -1.0390222 1.1092348 -405.18111 0 819500 -405.18111 -405.18111 0.95799002 1.9922377 0.98342396 -0.10169163 -405.18111 0 819600 -405.18111 -405.18111 -0.016503831 -0.12192626 0.048161512 0.024253254 -405.18111 0 819700 -405.18111 -405.18111 0.00049620572 0.0052256538 -0.004683829 0.00094679237 -405.18111 0 819755 -405.18111 -405.18111 -0.0027093163 -0.01059245 -0.0052567319 0.0077212332 -405.18111 0 Loop time of 8.76927 on 1 procs for 409 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 = -405.180993828 -405.1811068 -405.1811068 Force two-norm initial, final = 0.543036 1.44277e-05 Force max component initial, final = 0.385434 9.03835e-06 Final line search alpha, max atom move = 1 9.03835e-06 Iterations, force evaluations = 409 818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0237 | 8.0237 | 8.0237 | 0.0 | 91.50 Neigh | 0.026274 | 0.026274 | 0.026274 | 0.0 | 0.30 Comm | 0.17325 | 0.17325 | 0.17325 | 0.0 | 1.98 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.00 Modify | 0.0009532 | 0.0009532 | 0.0009532 | 0.0 | 0.01 Other | | 0.5449 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43490 ave 43490 max 43490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43490 Ave neighs/atom = 374.914 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 : 819755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 819755 -405.14628 -405.14628 55.714387 309.52577 -421.33457 278.95196 -405.14628 0 819800 -405.14663 -405.14663 -2.1991323 12.170066 -3.6471781 -15.120285 -405.14663 0 819900 -405.14664 -405.14664 1.6966115 1.3780116 4.4864243 -0.77460151 -405.14664 0 820000 -405.14664 -405.14664 -1.6781307 0.46901534 -1.6043844 -3.899023 -405.14664 0 820100 -405.14664 -405.14664 -0.1419008 0.67059457 -0.52080219 -0.57549477 -405.14664 0 820200 -405.14664 -405.14664 -0.13346574 -0.31986994 0.24791969 -0.32844697 -405.14664 0 820300 -405.14664 -405.14664 -0.023400932 0.18396505 0.15863588 -0.41280373 -405.14664 0 820355 -405.14664 -405.14664 0.095120755 0.082465914 0.15495403 0.047942319 -405.14664 0 Loop time of 13.272 on 1 procs for 600 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 = -405.146276696 -405.146643941 -405.146643941 Force two-norm initial, final = 0.513954 0.000183647 Force max component initial, final = 0.359607 0.000132288 Final line search alpha, max atom move = 1 0.000132288 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.638 | 11.638 | 11.638 | 0.0 | 87.69 Neigh | 0.53262 | 0.53262 | 0.53262 | 0.0 | 4.01 Comm | 0.27354 | 0.27354 | 0.27354 | 0.0 | 2.06 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.00 Modify | 0.0013878 | 0.0013878 | 0.0013878 | 0.0 | 0.01 Other | | 0.8259 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43474 ave 43474 max 43474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43474 Ave neighs/atom = 374.776 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 : 820355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 820355 -405.0728 -405.0728 131.01077 145.4346 -372.48104 620.07874 -405.0728 0 820400 -405.07408 -405.07408 -6.3403199 2.1655005 -4.3656579 -16.820802 -405.07408 0 820500 -405.07415 -405.07415 -1.0409004 -2.8761736 -1.6800919 1.4335643 -405.07415 0 820600 -405.07415 -405.07415 -3.7983666 -1.0882817 -2.1534436 -8.1533747 -405.07415 0 820700 -405.07415 -405.07415 -0.21601327 -0.589268 0.10351056 -0.16228237 -405.07415 0 820800 -405.07415 -405.07415 0.04576688 0.47476596 -0.76075143 0.42328612 -405.07415 0 820900 -405.07415 -405.07415 0.081887887 0.14862982 0.025083034 0.071950803 -405.07415 0 821000 -405.07415 -405.07415 0.025149236 -0.00055405285 -0.0064200195 0.082421779 -405.07415 0 821100 -405.07415 -405.07415 0.00020065056 0.0047000331 -0.00014285339 -0.003955228 -405.07415 0 821200 -405.07415 -405.07415 -4.0685066e-07 2.0469521e-07 1.9682233e-06 -3.3934705e-06 -405.07415 0 821300 -405.07415 -405.07415 2.0470822e-09 5.0453603e-09 4.299439e-10 6.659424e-10 -405.07415 0 821332 -405.07415 -405.07415 -1.0131503e-08 -1.483029e-08 2.6822453e-09 -1.8246466e-08 -405.07415 0 Loop time of 21.2303 on 1 procs for 977 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 = -405.072797409 -405.074154257 -405.074154257 Force two-norm initial, final = 0.657606 2.11849e-11 Force max component initial, final = 0.529262 1.55723e-11 Final line search alpha, max atom move = 1 1.55723e-11 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.86 | 18.86 | 18.86 | 0.0 | 88.84 Neigh | 0.49568 | 0.49568 | 0.49568 | 0.0 | 2.33 Comm | 0.54137 | 0.54137 | 0.54137 | 0.0 | 2.55 Output | 0.020947 | 0.020947 | 0.020947 | 0.0 | 0.10 Modify | 0.022875 | 0.022875 | 0.022875 | 0.0 | 0.11 Other | | 1.289 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43450 ave 43450 max 43450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43450 Ave neighs/atom = 374.569 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 821332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 821332 -404.96385 -404.96385 202.27918 -42.529911 -309.0974 958.46484 -404.96385 0 821400 -404.96677 -404.96677 -43.090177 -54.124382 -43.039027 -32.107124 -404.96677 0 821500 -404.96685 -404.96685 2.5850727 1.842991 5.2069264 0.70530057 -404.96685 0 821600 -404.96685 -404.96685 -2.0666569 -0.43100906 -1.0108625 -4.7580991 -404.96685 0 821700 -404.96685 -404.96685 -0.23638637 -0.39484369 -0.36959174 0.055276302 -404.96685 0 821800 -404.96685 -404.96685 0.97061002 -0.40672406 2.4234544 0.89509969 -404.96685 0 821900 -404.96685 -404.96685 0.032020656 0.021071832 0.021920873 0.053069263 -404.96685 0 822000 -404.96685 -404.96685 0.010118181 0.050441943 -0.034151717 0.014064317 -404.96685 0 822100 -404.96685 -404.96685 -0.00076189531 -0.00090635869 -0.0012703001 -0.00010902714 -404.96685 0 822200 -404.96685 -404.96685 -0.0008834833 -0.00074559461 -0.0015568062 -0.00034804908 -404.96685 0 822300 -404.96685 -404.96685 -1.7173617e-05 -5.3214319e-06 -1.3677284e-05 -3.2522136e-05 -404.96685 0 822400 -404.96685 -404.96685 -3.1713975e-07 -9.1370046e-07 3.8833245e-07 -4.2605124e-07 -404.96685 0 822475 -404.96685 -404.96685 1.3487553e-08 -5.6408902e-08 1.4961422e-07 -5.2742658e-08 -404.96685 0 Loop time of 25.2673 on 1 procs for 1143 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 = -404.963852989 -404.966847665 -404.966847665 Force two-norm initial, final = 0.905602 1.5265e-10 Force max component initial, final = 0.818176 1.2775e-10 Final line search alpha, max atom move = 1 1.2775e-10 Iterations, force evaluations = 1143 2286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.149 | 22.149 | 22.149 | 0.0 | 87.66 Neigh | 0.72619 | 0.72619 | 0.72619 | 0.0 | 2.87 Comm | 0.6278 | 0.6278 | 0.6278 | 0.0 | 2.48 Output | 0.020932 | 0.020932 | 0.020932 | 0.0 | 0.08 Modify | 0.019249 | 0.019249 | 0.019249 | 0.0 | 0.08 Other | | 1.724 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43446 ave 43446 max 43446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43446 Ave neighs/atom = 374.534 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 : 822475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 822475 -404.82717 -404.82717 279.52796 -197.08423 -245.13488 1280.803 -404.82717 0 822500 -404.83157 -404.83157 18.958636 14.592298 19.149955 23.133655 -404.83157 0 822600 -404.83192 -404.83192 -22.804282 -46.957805 -21.739552 0.28451207 -404.83192 0 822700 -404.83196 -404.83196 9.395673 13.85245 11.535225 2.7993445 -404.83196 0 822800 -404.83196 -404.83196 -4.0755596 -8.897128 -7.340522 4.0109711 -404.83196 0 822900 -404.83197 -404.83197 2.2856043 0.43271421 3.2122323 3.2118664 -404.83197 0 823000 -404.83197 -404.83197 0.40788625 0.43424714 0.30983939 0.47957223 -404.83197 0 823100 -404.83197 -404.83197 -0.014542069 -0.038766705 0.012206211 -0.017065713 -404.83197 0 823200 -404.83197 -404.83197 -0.0019587503 -0.0013044437 -0.002528307 -0.0020435003 -404.83197 0 823300 -404.83197 -404.83197 -2.9428074e-09 -7.6596832e-08 9.0405145e-08 -2.2636736e-08 -404.83197 0 823360 -404.83197 -404.83197 2.1379381e-08 3.835114e-08 3.411977e-08 -8.3327678e-09 -404.83197 0 Loop time of 20.2795 on 1 procs for 885 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 = -404.827171367 -404.831965458 -404.831965458 Force two-norm initial, final = 1.1822 4.46392e-11 Force max component initial, final = 1.09352 3.27555e-11 Final line search alpha, max atom move = 1 3.27555e-11 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.331 | 17.331 | 17.331 | 0.0 | 85.46 Neigh | 1.2589 | 1.2589 | 1.2589 | 0.0 | 6.21 Comm | 0.63983 | 0.63983 | 0.63983 | 0.0 | 3.16 Output | 0.00081825 | 0.00081825 | 0.00081825 | 0.0 | 0.00 Modify | 0.039593 | 0.039593 | 0.039593 | 0.0 | 0.20 Other | | 1.009 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43446 ave 43446 max 43446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43446 Ave neighs/atom = 374.534 Neighbor list builds = 160 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 823360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 823360 -404.67268 -404.67268 314.49646 -346.61212 -201.69878 1491.8003 -404.67268 0 823400 -404.67869 -404.67869 -37.267785 -12.502082 -83.342434 -15.958838 -404.67869 0 823500 -404.6789 -404.6789 1.3167308 3.9403632 -0.23463308 0.24446226 -404.6789 0 823600 -404.67891 -404.67891 -1.9389113 -3.6360948 -2.9617122 0.78107318 -404.67891 0 823700 -404.67891 -404.67891 1.0284453 1.6361614 1.1392667 0.3099077 -404.67891 0 823800 -404.67891 -404.67891 1.7190177 2.2272199 0.43530181 2.4945314 -404.67891 0 823900 -404.67891 -404.67891 -0.13386063 -0.31646772 -0.33025778 0.2451436 -404.67891 0 824000 -404.67892 -404.67892 0.0058877488 0.023383933 0.0048250604 -0.010545747 -404.67892 0 824100 -404.67892 -404.67892 2.3529749e-07 -2.2008232e-05 2.0634659e-05 2.0794658e-06 -404.67892 0 824147 -404.67892 -404.67892 -4.6514642e-08 1.5086729e-07 -1.6649766e-07 -1.2391355e-07 -404.67892 0 Loop time of 17.4973 on 1 procs for 787 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 = -404.672681633 -404.678915019 -404.678915019 Force two-norm initial, final = 1.38231 4.92881e-10 Force max component initial, final = 1.27395 1.42221e-10 Final line search alpha, max atom move = 1 1.42221e-10 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.004 | 15.004 | 15.004 | 0.0 | 85.75 Neigh | 0.75803 | 0.75803 | 0.75803 | 0.0 | 4.33 Comm | 0.47416 | 0.47416 | 0.47416 | 0.0 | 2.71 Output | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 0.00 Modify | 0.02352 | 0.02352 | 0.02352 | 0.0 | 0.13 Other | | 1.238 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43435 ave 43435 max 43435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43435 Ave neighs/atom = 374.44 Neighbor list builds = 90 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 824147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 824147 -404.51031 -404.51031 318.89413 -475.25489 -150.64813 1582.5854 -404.51031 0 824200 -404.51703 -404.51703 46.926562 -3.4508504 133.84381 10.38673 -404.51703 0 824300 -404.51722 -404.51722 6.8912488 7.3619289 3.6623254 9.6494923 -404.51722 0 824400 -404.51723 -404.51723 -0.53745458 -0.058569185 1.0101126 -2.5639072 -404.51723 0 824500 -404.51723 -404.51723 -1.3599771 -4.6225262 -2.1514106 2.6940054 -404.51723 0 824600 -404.51723 -404.51723 -2.7809516 -2.9073051 -3.6321436 -1.8034061 -404.51723 0 824700 -404.51723 -404.51723 1.4560791 -3.174509 5.0313555 2.5113909 -404.51723 0 824800 -404.51723 -404.51723 -0.49753431 -0.45272464 -1.0321393 -0.0077389762 -404.51723 0 824900 -404.51723 -404.51723 -0.038100091 0.48092494 -0.33368678 -0.26153843 -404.51723 0 825000 -404.51723 -404.51723 0.002563228 0.011068096 0.0040495521 -0.0074279637 -404.51723 0 825100 -404.51723 -404.51723 0.0096984322 0.013210501 0.016152466 -0.00026767081 -404.51723 0 825200 -404.51723 -404.51723 0.011189744 0.0089501066 0.011847904 0.012771221 -404.51723 0 825300 -404.51723 -404.51723 -0.00037972434 -0.00042384994 -0.00031316242 -0.00040216064 -404.51723 0 825400 -404.51723 -404.51723 8.8094266e-08 -1.0444491e-07 -2.5219997e-08 3.939477e-07 -404.51723 0 825445 -404.51723 -404.51723 6.664657e-08 1.9280927e-07 4.7911292e-08 -4.0780852e-08 -404.51723 0 Loop time of 28.4997 on 1 procs for 1298 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 = -404.510308441 -404.517228342 -404.517228342 Force two-norm initial, final = 1.48375 1.7507e-10 Force max component initial, final = 1.35183 1.64783e-10 Final line search alpha, max atom move = 1 1.64783e-10 Iterations, force evaluations = 1298 2596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.099 | 25.099 | 25.099 | 0.0 | 88.07 Neigh | 0.81813 | 0.81813 | 0.81813 | 0.0 | 2.87 Comm | 0.83792 | 0.83792 | 0.83792 | 0.0 | 2.94 Output | 0.00059962 | 0.00059962 | 0.00059962 | 0.0 | 0.00 Modify | 0.0031395 | 0.0031395 | 0.0031395 | 0.0 | 0.01 Other | | 1.741 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43407 ave 43407 max 43407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43407 Ave neighs/atom = 374.198 Neighbor list builds = 100 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 825445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 825445 -404.3491 -404.3491 314.12496 -537.47928 -109.53258 1589.3867 -404.3491 0 825500 -404.35573 -404.35573 -36.728362 -29.69242 -95.589802 15.097136 -404.35573 0 825600 -404.35596 -404.35596 5.8607138 6.5865763 5.9205066 5.0750585 -404.35596 0 825700 -404.35597 -404.35597 -4.1275003 -4.936739 -6.9777409 -0.46802103 -404.35597 0 825800 -404.35597 -404.35597 -0.1892532 -0.54170053 -0.21285396 0.1867949 -404.35597 0 825900 -404.35597 -404.35597 -0.54950562 -4.7712775 3.5679606 -0.44520003 -404.35597 0 826000 -404.35598 -404.35598 -0.083183262 0.17937105 0.077718334 -0.50663917 -404.35598 0 826100 -404.35598 -404.35598 -0.1986609 0.022350992 0.048991108 -0.66732481 -404.35598 0 826200 -404.35598 -404.35598 -0.22254957 0.02329257 0.044346293 -0.73528756 -404.35598 0 826300 -404.35598 -404.35598 -0.18924251 0.0094695474 0.022861845 -0.60005891 -404.35598 0 826400 -404.35598 -404.35598 -0.076008777 -0.018820913 -0.013655861 -0.19554956 -404.35598 0 826431 -404.35598 -404.35598 -0.0078433803 -0.0074490919 -0.0074146773 -0.0086663718 -404.35598 0 Loop time of 21.8181 on 1 procs for 986 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 = -404.349104726 -404.355975189 -404.355975189 Force two-norm initial, final = 1.50263 1.56489e-05 Force max component initial, final = 1.35802 7.40331e-06 Final line search alpha, max atom move = 1 7.40331e-06 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.841 | 18.841 | 18.841 | 0.0 | 86.36 Neigh | 1.0376 | 1.0376 | 1.0376 | 0.0 | 4.76 Comm | 0.64346 | 0.64346 | 0.64346 | 0.0 | 2.95 Output | 0.00048018 | 0.00048018 | 0.00048018 | 0.0 | 0.00 Modify | 0.023034 | 0.023034 | 0.023034 | 0.0 | 0.11 Other | | 1.272 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43326 ave 43326 max 43326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43326 Ave neighs/atom = 373.5 Neighbor list builds = 108 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 826431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 826431 -404.31302 -404.31302 83.404419 -5.7491232 -159.50169 415.46407 -404.31302 0 826500 -404.31348 -404.31348 1.4571672 3.1245561 -0.62117167 1.868117 -404.31348 0 826600 -404.31348 -404.31348 -1.7446319 -3.7503529 -1.4272016 -0.056341009 -404.31348 0 826700 -404.31348 -404.31348 0.77098257 1.2346527 0.98718468 0.091110359 -404.31348 0 826800 -404.31348 -404.31348 0.16996315 0.18903772 0.21685709 0.10399465 -404.31348 0 826900 -404.31348 -404.31348 0.20732645 0.28004204 0.27345623 0.068481086 -404.31348 0 827000 -404.31348 -404.31348 0.18251118 0.23871597 0.25007913 0.058738456 -404.31348 0 827100 -404.31348 -404.31348 0.042865208 0.056635278 0.059200647 0.012759697 -404.31348 0 827200 -404.31348 -404.31348 -8.8662728e-05 -0.012375844 0.0018868656 0.01022299 -404.31348 0 827300 -404.31348 -404.31348 6.6268299e-07 -1.9078482e-05 -5.3479552e-06 2.6414486e-05 -404.31348 0 827399 -404.31348 -404.31348 -8.186816e-10 9.6606742e-09 -2.2693769e-08 1.057705e-08 -404.31348 0 Loop time of 20.6136 on 1 procs for 968 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 = -404.313017002 -404.313480676 -404.313480676 Force two-norm initial, final = 0.396704 3.19499e-11 Force max component initial, final = 0.35509 1.93988e-11 Final line search alpha, max atom move = 1 1.93988e-11 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.466 | 18.466 | 18.466 | 0.0 | 89.58 Neigh | 0.23355 | 0.23355 | 0.23355 | 0.0 | 1.13 Comm | 0.56769 | 0.56769 | 0.56769 | 0.0 | 2.75 Output | 0.00045514 | 0.00045514 | 0.00045514 | 0.0 | 0.00 Modify | 0.043025 | 0.043025 | 0.043025 | 0.0 | 0.21 Other | | 1.303 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 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 : 827399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 827399 -404.14956 -404.14956 310.02715 -542.58329 -106.09682 1578.7616 -404.14956 0 827400 -404.15014 -404.15014 -194.41876 -249.93571 -132.44058 -200.87999 -404.15014 0 827500 -404.156 -404.156 66.208707 7.3161842 35.05595 156.25399 -404.156 0 827600 -404.15611 -404.15611 -0.047272367 -5.6140039 1.6376172 3.8345696 -404.15611 0 827700 -404.15611 -404.15611 4.7230808 2.9555193 0.43130589 10.782417 -404.15611 0 827800 -404.15611 -404.15611 -0.010950131 -1.8554737 -0.45771871 2.280342 -404.15611 0 827900 -404.15611 -404.15611 -0.80938005 -1.2809491 -0.83058434 -0.31660671 -404.15611 0 828000 -404.15611 -404.15611 -0.43018651 -0.68241824 -0.72345043 0.11530912 -404.15611 0 828100 -404.15611 -404.15611 -0.17997361 -0.31724332 -0.36350446 0.14082696 -404.15611 0 828200 -404.15611 -404.15611 0.00015170512 0.047991196 -0.035143876 -0.012392205 -404.15611 0 828300 -404.15611 -404.15611 0.00078688335 0.0011339196 0.0011268317 9.9898751e-05 -404.15611 0 828400 -404.15611 -404.15611 2.3717588e-07 2.2048431e-06 -2.6285729e-06 1.1352574e-06 -404.15611 0 828493 -404.15611 -404.15611 1.7640164e-09 -1.3250279e-08 2.2369588e-08 -3.8272591e-09 -404.15611 0 Loop time of 24.6033 on 1 procs for 1094 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 = -404.149561825 -404.156112352 -404.156112352 Force two-norm initial, final = 1.49368 3.10134e-11 Force max component initial, final = 1.34946 1.91253e-11 Final line search alpha, max atom move = 1 1.91253e-11 Iterations, force evaluations = 1094 2188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.207 | 21.207 | 21.207 | 0.0 | 86.19 Neigh | 1.1605 | 1.1605 | 1.1605 | 0.0 | 4.72 Comm | 0.61033 | 0.61033 | 0.61033 | 0.0 | 2.48 Output | 0.020895 | 0.020895 | 0.020895 | 0.0 | 0.08 Modify | 0.0026102 | 0.0026102 | 0.0026102 | 0.0 | 0.01 Other | | 1.602 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 154 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 828493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 828493 -404.00807 -404.00807 285.24454 -522.15543 -70.773122 1448.6622 -404.00807 0 828500 -404.012 -404.012 43.25204 38.000631 677.52346 -585.76797 -404.012 0 828600 -404.01343 -404.01343 -23.677195 -26.20449 -17.144312 -27.682783 -404.01343 0 828700 -404.01345 -404.01345 6.0042577 4.7395417 7.8881895 5.3850418 -404.01345 0 828800 -404.01345 -404.01345 0.50188752 0.94543659 -1.715643 2.2758689 -404.01345 0 828900 -404.01345 -404.01345 0.042284156 -0.018943993 -0.016876244 0.16267271 -404.01345 0 829000 -404.01345 -404.01345 0.013454475 -2.429597e-05 0.012687301 0.027700419 -404.01345 0 829100 -404.01345 -404.01345 0.0042125086 0.0089080764 0.0069883854 -0.0032589361 -404.01345 0 829200 -404.01345 -404.01345 -0.012745001 -0.011381558 -0.011087324 -0.015766123 -404.01345 0 829300 -404.01345 -404.01345 -2.8057109e-05 -3.7526785e-05 -0.00012417754 7.7532997e-05 -404.01345 0 829329 -404.01345 -404.01345 1.36249e-07 4.7738266e-07 -5.8622473e-07 5.1758906e-07 -404.01345 0 Loop time of 18.5185 on 1 procs for 836 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 = -404.008071591 -404.013447605 -404.013447605 Force two-norm initial, final = 1.37515 3.91414e-09 Force max component initial, final = 1.23864 8.1538e-10 Final line search alpha, max atom move = 1 8.1538e-10 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.31 | 16.31 | 16.31 | 0.0 | 88.08 Neigh | 0.69297 | 0.69297 | 0.69297 | 0.0 | 3.74 Comm | 0.35977 | 0.35977 | 0.35977 | 0.0 | 1.94 Output | 0.00043416 | 0.00043416 | 0.00043416 | 0.0 | 0.00 Modify | 0.022322 | 0.022322 | 0.022322 | 0.0 | 0.12 Other | | 1.133 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 Neighbor list builds = 86 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 829329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 829329 -403.88582 -403.88582 259.82526 -469.63156 -40.551628 1289.659 -403.88582 0 829400 -403.88984 -403.88984 -1.6684666 11.218139 -11.77754 -4.445999 -403.88984 0 829500 -403.88991 -403.88991 -0.30921663 0.62861823 0.083997224 -1.6402653 -403.88991 0 829600 -403.88991 -403.88991 0.83344962 -2.0149055 2.1626295 2.3526249 -403.88991 0 829700 -403.88991 -403.88991 -0.1428336 -0.076579592 -0.2884978 -0.063423393 -403.88991 0 829800 -403.88991 -403.88991 -0.34967608 -0.27513918 0.0040558065 -0.77794487 -403.88991 0 829900 -403.88991 -403.88991 -0.027883877 -0.010900429 -0.044913111 -0.027838092 -403.88991 0 830000 -403.88991 -403.88991 -0.0046998935 0.00075679897 -0.0081963315 -0.0066601478 -403.88991 0 830100 -403.88991 -403.88991 2.4847335e-05 2.3249417e-05 2.5731841e-05 2.5560746e-05 -403.88991 0 830200 -403.88991 -403.88991 -6.5068261e-08 -2.9632023e-07 1.6705513e-07 -6.5939686e-08 -403.88991 0 830300 -403.88991 -403.88991 5.1491442e-09 2.3270593e-08 -1.3965359e-08 6.1421979e-09 -403.88991 0 830371 -403.88991 -403.88991 -6.1063525e-10 1.339622e-08 -1.7475592e-08 2.2474668e-09 -403.88991 0 Loop time of 22.8851 on 1 procs for 1042 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 = -403.885817985 -403.889912365 -403.889912365 Force two-norm initial, final = 1.22275 2.01751e-11 Force max component initial, final = 1.10298 1.49486e-11 Final line search alpha, max atom move = 1 1.49486e-11 Iterations, force evaluations = 1042 2084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.005 | 20.005 | 20.005 | 0.0 | 87.42 Neigh | 0.71766 | 0.71766 | 0.71766 | 0.0 | 3.14 Comm | 0.58923 | 0.58923 | 0.58923 | 0.0 | 2.57 Output | 0.00048494 | 0.00048494 | 0.00048494 | 0.0 | 0.00 Modify | 0.0027101 | 0.0027101 | 0.0027101 | 0.0 | 0.01 Other | | 1.57 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 Neighbor list builds = 90 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 830371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 830371 -403.78585 -403.78585 202.57028 -410.10611 -32.734821 1050.5518 -403.78585 0 830400 -403.78841 -403.78841 -28.328888 36.709948 19.605471 -141.30208 -403.78841 0 830500 -403.78858 -403.78858 -12.530499 -35.709824 -1.9054783 0.0238048 -403.78858 0 830600 -403.78858 -403.78858 1.3107058 -2.8706198 2.8962336 3.9065035 -403.78858 0 830700 -403.78858 -403.78858 -1.5069174 -0.27362831 0.344389 -4.5915129 -403.78858 0 830800 -403.78858 -403.78858 -1.1704203 -2.7028023 -0.29963434 -0.50882417 -403.78858 0 830900 -403.78858 -403.78858 -0.35588989 -0.12247563 -0.66220753 -0.2829865 -403.78858 0 831000 -403.78858 -403.78858 -0.083070193 -0.042668115 -0.36582807 0.15928561 -403.78858 0 831100 -403.78858 -403.78858 -0.0022027434 0.025333413 -0.0083256335 -0.023616009 -403.78858 0 831200 -403.78858 -403.78858 -1.3835965e-05 0.00027914591 -0.00031795089 -2.702912e-06 -403.78858 0 831300 -403.78858 -403.78858 5.0838019e-07 4.1853488e-07 4.8677911e-07 6.1982656e-07 -403.78858 0 831392 -403.78858 -403.78858 -1.0518898e-08 -1.8124661e-08 -1.7499108e-08 4.0670758e-09 -403.78858 0 Loop time of 22.3271 on 1 procs for 1021 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 = -403.785851455 -403.788584014 -403.788584014 Force two-norm initial, final = 1.00454 2.41578e-11 Force max component initial, final = 0.898704 1.55103e-11 Final line search alpha, max atom move = 1 1.55103e-11 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.924 | 19.924 | 19.924 | 0.0 | 89.24 Neigh | 0.63569 | 0.63569 | 0.63569 | 0.0 | 2.85 Comm | 0.30803 | 0.30803 | 0.30803 | 0.0 | 1.38 Output | 0.021965 | 0.021965 | 0.021965 | 0.0 | 0.10 Modify | 0.0031149 | 0.0031149 | 0.0031149 | 0.0 | 0.01 Other | | 1.434 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 Neighbor list builds = 76 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 831392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 831392 -403.70983 -403.70983 156.67941 -309.51995 -22.819873 802.37806 -403.70983 0 831400 -403.71107 -403.71107 85.133315 53.973767 83.354938 118.07124 -403.71107 0 831500 -403.71141 -403.71141 8.9539768 23.684957 24.842218 -21.665245 -403.71141 0 831600 -403.71141 -403.71141 0.3878394 -1.211792 1.8335358 0.54177438 -403.71141 0 831700 -403.71141 -403.71141 -0.52703156 -0.2421535 -1.0454784 -0.29346279 -403.71141 0 831800 -403.71141 -403.71141 0.27336639 0.1557531 -0.11736037 0.78170645 -403.71141 0 831900 -403.71141 -403.71141 0.18628893 0.11455782 0.16399595 0.280313 -403.71141 0 832000 -403.71141 -403.71141 -0.0048623165 -0.0013675561 -0.0053959942 -0.0078233991 -403.71141 0 832081 -403.71141 -403.71141 -0.00020270451 -0.00029187667 0.00016914635 -0.00048538321 -403.71141 0 Loop time of 15.3121 on 1 procs for 689 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 = -403.709825389 -403.711414818 -403.711414818 Force two-norm initial, final = 0.765997 5.09794e-07 Force max component initial, final = 0.686537 4.15281e-07 Final line search alpha, max atom move = 1 4.15281e-07 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.427 | 13.427 | 13.427 | 0.0 | 87.69 Neigh | 0.71047 | 0.71047 | 0.71047 | 0.0 | 4.64 Comm | 0.4105 | 0.4105 | 0.4105 | 0.0 | 2.68 Output | 0.00033736 | 0.00033736 | 0.00033736 | 0.0 | 0.00 Modify | 0.0016177 | 0.0016177 | 0.0016177 | 0.0 | 0.01 Other | | 0.7624 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 Neighbor list builds = 90 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 832081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832081 -403.65896 -403.65896 105.16185 -208.10096 -13.762444 537.34896 -403.65896 0 832100 -403.6596 -403.6596 -45.009395 -8.3168855 -32.853239 -93.858062 -403.6596 0 832200 -403.65968 -403.65968 -8.6484487 -8.8336312 -0.62646407 -16.485251 -403.65968 0 832300 -403.65968 -403.65968 -0.7229615 -0.056767192 -0.52152028 -1.590597 -403.65968 0 832400 -403.65968 -403.65968 0.33555156 -2.6281632 1.6644011 1.9704168 -403.65968 0 832491 -403.65968 -403.65968 -0.072576792 -0.052344171 -0.06266413 -0.10272207 -403.65968 0 Loop time of 9.69295 on 1 procs for 410 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 = -403.658963842 -403.659682037 -403.659682037 Force two-norm initial, final = 0.513269 0.00014041 Force max component initial, final = 0.459842 8.79019e-05 Final line search alpha, max atom move = 1 8.79019e-05 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0253 | 8.0253 | 8.0253 | 0.0 | 82.79 Neigh | 0.90288 | 0.90288 | 0.90288 | 0.0 | 9.31 Comm | 0.20631 | 0.20631 | 0.20631 | 0.0 | 2.13 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.00 Modify | 0.041721 | 0.041721 | 0.041721 | 0.0 | 0.43 Other | | 0.5166 | | | 5.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 Neighbor list builds = 104 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 832491 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 832491 -403.63409 -403.63409 60.936652 -90.315321 -5.8823156 279.00759 -403.63409 0 832500 -403.63424 -403.63424 -6.1762382 23.271916 2.6333491 -44.433979 -403.63424 0 832600 -403.63428 -403.63428 2.466851 4.2431588 -3.318509 6.4759031 -403.63428 0 832700 -403.63428 -403.63428 1.340175 3.3229845 1.032494 -0.33495344 -403.63428 0 832800 -403.63428 -403.63428 -0.59015206 -1.2243657 -0.84321055 0.29712013 -403.63428 0 832900 -403.63428 -403.63428 0.019469068 0.0059223184 -0.08494372 0.13742861 -403.63428 0 833000 -403.63428 -403.63428 -0.0078651516 0.034863863 -0.026260389 -0.032198929 -403.63428 0 833100 -403.63428 -403.63428 -0.0010370846 -0.0050239848 -0.0043888649 0.0063015959 -403.63428 0 833200 -403.63428 -403.63428 9.7794023e-05 -0.0099941077 0.0044801805 0.0058073093 -403.63428 0 833300 -403.63428 -403.63428 -3.1269554e-07 -3.9488953e-07 -2.8787043e-07 -2.5532666e-07 -403.63428 0 833400 -403.63428 -403.63428 1.3529675e-07 6.3793751e-08 2.9543171e-07 4.6664798e-08 -403.63428 0 833405 -403.63428 -403.63428 -1.2063288e-08 -9.2457936e-09 -9.2065707e-09 -1.7737499e-08 -403.63428 0 Loop time of 19.7075 on 1 procs for 914 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.634092856 -403.634281371 -403.634281371 Force two-norm initial, final = 0.261049 3.7277e-11 Force max component initial, final = 0.238789 1.51804e-11 Final line search alpha, max atom move = 1 1.51804e-11 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.773 | 17.773 | 17.773 | 0.0 | 90.19 Neigh | 0.21664 | 0.21664 | 0.21664 | 0.0 | 1.10 Comm | 0.51501 | 0.51501 | 0.51501 | 0.0 | 2.61 Output | 0.00051236 | 0.00051236 | 0.00051236 | 0.0 | 0.00 Modify | 0.023102 | 0.023102 | 0.023102 | 0.0 | 0.12 Other | | 1.179 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 Neighbor list builds = 26 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 833405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833405 -403.63556 -403.63556 1.1042343 12.796696 -0.60750856 -8.8764843 -403.63556 0 833500 -403.63558 -403.63558 -0.98296768 -2.4745613 0.62270235 -1.0970441 -403.63558 0 833600 -403.63558 -403.63558 -0.62975786 -0.58043905 -0.16521781 -1.1436167 -403.63558 0 833700 -403.63558 -403.63558 -0.081794872 -0.23705419 -0.16591867 0.15758825 -403.63558 0 833800 -403.63558 -403.63558 0.093148088 0.1209167 0.13553943 0.022988133 -403.63558 0 833900 -403.63558 -403.63558 -0.0084410704 0.0010914949 0.0072412676 -0.033655974 -403.63558 0 833990 -403.63558 -403.63558 -0.00042306703 -0.00039994596 -0.0010531997 0.0001839446 -403.63558 0 Loop time of 12.5332 on 1 procs for 585 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 = -403.635563238 -403.635577815 -403.635577815 Force two-norm initial, final = 0.0246659 1.19957e-06 Force max component initial, final = 0.0109527 9.01436e-07 Final line search alpha, max atom move = 1 9.01436e-07 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.324 | 11.324 | 11.324 | 0.0 | 90.35 Neigh | 0.13139 | 0.13139 | 0.13139 | 0.0 | 1.05 Comm | 0.34468 | 0.34468 | 0.34468 | 0.0 | 2.75 Output | 0.00025702 | 0.00025702 | 0.00025702 | 0.0 | 0.00 Modify | 0.0013804 | 0.0013804 | 0.0013804 | 0.0 | 0.01 Other | | 0.7314 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43304 ave 43304 max 43304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43304 Ave neighs/atom = 373.31 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 : 833990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 833990 -403.66356 -403.66356 -46.796794 121.15132 11.419914 -272.96161 -403.66356 0 834000 -403.66372 -403.66372 15.754603 82.457968 -14.251564 -20.942593 -403.66372 0 834100 -403.66378 -403.66378 1.2585115 1.0608071 5.6547032 -2.9399759 -403.66378 0 834200 -403.66378 -403.66378 1.5313622 2.2216591 0.65188408 1.7205435 -403.66378 0 834300 -403.66378 -403.66378 -0.18239672 -0.12862924 -0.13462796 -0.28393297 -403.66378 0 834400 -403.66378 -403.66378 0.04115969 -0.0082522674 0.019507105 0.11222423 -403.66378 0 834500 -403.66378 -403.66378 0.00096212793 -0.016687433 -0.012123506 0.031697323 -403.66378 0 834600 -403.66378 -403.66378 -0.015381487 -0.043564632 -0.026829307 0.02424948 -403.66378 0 834700 -403.66378 -403.66378 -0.00025762749 0.0015131828 -0.0099764909 0.0076904256 -403.66378 0 834800 -403.66378 -403.66378 -4.1843867e-07 -9.591287e-07 -1.2387142e-06 9.4252687e-07 -403.66378 0 834900 -403.66378 -403.66378 -1.3552636e-07 -3.9738967e-07 1.704659e-07 -1.7965531e-07 -403.66378 0 835000 -403.66378 -403.66378 -1.4379343e-08 1.8481426e-09 -3.1131228e-08 -1.3854943e-08 -403.66378 0 835030 -403.66378 -403.66378 -3.2019674e-10 -3.4138893e-09 -1.5170286e-09 3.9703277e-09 -403.66378 0 Loop time of 22.4994 on 1 procs for 1040 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 = -403.663562503 -403.663779398 -403.663779398 Force two-norm initial, final = 0.267322 6.7973e-12 Force max component initial, final = 0.233628 3.39829e-12 Final line search alpha, max atom move = 1 3.39829e-12 Iterations, force evaluations = 1040 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.33 | 20.33 | 20.33 | 0.0 | 90.36 Neigh | 0.33843 | 0.33843 | 0.33843 | 0.0 | 1.50 Comm | 0.5585 | 0.5585 | 0.5585 | 0.0 | 2.48 Output | 0.00054145 | 0.00054145 | 0.00054145 | 0.0 | 0.00 Modify | 0.002533 | 0.002533 | 0.002533 | 0.0 | 0.01 Other | | 1.269 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43312 ave 43312 max 43312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43312 Ave neighs/atom = 373.379 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 : 835030 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 835030 -403.71769 -403.71769 -102.24733 217.68816 19.025609 -543.45577 -403.71769 0 835100 -403.71845 -403.71845 -2.4476487 3.5486611 -14.913562 4.0219553 -403.71845 0 835200 -403.71847 -403.71847 0.067936092 0.69130331 -13.024034 12.536539 -403.71847 0 835300 -403.71847 -403.71847 -2.3612498 -1.7881947 -2.0081112 -3.2874435 -403.71847 0 835400 -403.71847 -403.71847 2.1772872 0.88354755 4.8337004 0.81461378 -403.71847 0 835500 -403.71847 -403.71847 0.70471173 1.0212813 1.8019177 -0.70906381 -403.71847 0 835600 -403.71847 -403.71847 -0.07655647 -0.14705342 -0.056342863 -0.02627313 -403.71847 0 835700 -403.71847 -403.71847 -0.0035739668 -0.022584522 -4.5065093e-05 0.011907687 -403.71847 0 835800 -403.71847 -403.71847 -1.5363137e-05 6.9936987e-05 -0.00010302621 -1.3000182e-05 -403.71847 0 835900 -403.71847 -403.71847 3.3426974e-08 4.9694639e-08 2.0406255e-08 3.0180028e-08 -403.71847 0 836000 -403.71847 -403.71847 4.1590022e-09 3.3612018e-09 3.6855716e-09 5.4302333e-09 -403.71847 0 836001 -403.71847 -403.71847 -6.2780355e-09 -9.881793e-09 -7.0518684e-09 -1.9004452e-09 -403.71847 0 Loop time of 21.4711 on 1 procs for 971 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 = -403.717693981 -403.718473539 -403.718473539 Force two-norm initial, final = 0.521962 1.27056e-11 Force max component initial, final = 0.465121 8.45587e-12 Final line search alpha, max atom move = 1 8.45587e-12 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.762 | 18.762 | 18.762 | 0.0 | 87.38 Neigh | 0.89036 | 0.89036 | 0.89036 | 0.0 | 4.15 Comm | 0.44646 | 0.44646 | 0.44646 | 0.0 | 2.08 Output | 0.00047183 | 0.00047183 | 0.00047183 | 0.0 | 0.00 Modify | 0.0023289 | 0.0023289 | 0.0023289 | 0.0 | 0.01 Other | | 1.369 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43328 ave 43328 max 43328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43328 Ave neighs/atom = 373.517 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 : 836001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836001 -403.79713 -403.79713 -167.22877 305.65527 13.07628 -820.41785 -403.79713 0 836100 -403.7988 -403.7988 -2.441558 3.8135034 -26.965319 15.827141 -403.7988 0 836200 -403.79882 -403.79882 2.7702956 -2.7928465 -5.1412354 16.244969 -403.79882 0 836300 -403.79882 -403.79882 0.035264469 0.55490234 0.27879566 -0.72790459 -403.79882 0 836400 -403.79882 -403.79882 0.25200903 0.28924659 0.078371776 0.38840873 -403.79882 0 836500 -403.79882 -403.79882 0.0073244788 -0.16540283 -0.051703501 0.23907977 -403.79882 0 836600 -403.79882 -403.79882 -0.0022432635 -0.013474765 -0.0059509568 0.012695931 -403.79882 0 836700 -403.79882 -403.79882 -0.0049250434 -0.014289319 -0.0071345565 0.006648745 -403.79882 0 836800 -403.79882 -403.79882 2.9428908e-07 2.9355184e-07 -1.2666803e-07 7.1598343e-07 -403.79882 0 836900 -403.79882 -403.79882 1.9242886e-10 -2.3628716e-09 1.6685287e-09 1.2716294e-09 -403.79882 0 836903 -403.79882 -403.79882 -1.2582785e-08 -1.6088746e-08 -2.0041295e-08 -1.6183149e-09 -403.79882 0 Loop time of 20.1378 on 1 procs for 902 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 = -403.797129672 -403.798819304 -403.798819304 Force two-norm initial, final = 0.778552 2.21657e-11 Force max component initial, final = 0.702086 1.71487e-11 Final line search alpha, max atom move = 1 1.71487e-11 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.536 | 17.536 | 17.536 | 0.0 | 87.08 Neigh | 0.9557 | 0.9557 | 0.9557 | 0.0 | 4.75 Comm | 0.41741 | 0.41741 | 0.41741 | 0.0 | 2.07 Output | 0.00044632 | 0.00044632 | 0.00044632 | 0.0 | 0.00 Modify | 0.0021567 | 0.0021567 | 0.0021567 | 0.0 | 0.01 Other | | 1.226 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43312 ave 43312 max 43312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43312 Ave neighs/atom = 373.379 Neighbor list builds = 102 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 836903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 836903 -403.90029 -403.90029 -205.70552 389.78856 33.562526 -1040.4677 -403.90029 0 837000 -403.90306 -403.90306 10.833413 -13.903785 25.135337 21.268688 -403.90306 0 837100 -403.90309 -403.90309 -1.6429304 1.231883 0.23093344 -6.3916076 -403.90309 0 837200 -403.9031 -403.9031 0.85131519 1.5031301 3.5194858 -2.4686703 -403.9031 0 837300 -403.9031 -403.9031 -2.0381369 0.78467595 -4.5303577 -2.3687288 -403.9031 0 837400 -403.9031 -403.9031 -0.20064488 -0.31194282 -0.22038589 -0.069605938 -403.9031 0 837500 -403.9031 -403.9031 -0.1107981 -0.0063802952 0.030518152 -0.35653216 -403.9031 0 837600 -403.9031 -403.9031 -0.053050368 -0.071989875 -0.045637875 -0.041523353 -403.9031 0 837700 -403.9031 -403.9031 -1.511164e-05 -9.1002238e-06 -3.2870622e-05 -3.3640747e-06 -403.9031 0 837800 -403.9031 -403.9031 7.281865e-07 4.2058571e-07 1.0951643e-06 6.6880946e-07 -403.9031 0 837866 -403.9031 -403.9031 5.1128998e-08 9.6520562e-08 -5.5888806e-09 6.2455311e-08 -403.9031 0 Loop time of 21.3403 on 1 procs for 963 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 = -403.90029015 -403.903098499 -403.903098499 Force two-norm initial, final = 0.989131 1.02311e-10 Force max component initial, final = 0.890248 8.25555e-11 Final line search alpha, max atom move = 1 8.25555e-11 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.838 | 18.838 | 18.838 | 0.0 | 88.27 Neigh | 0.81744 | 0.81744 | 0.81744 | 0.0 | 3.83 Comm | 0.51784 | 0.51784 | 0.51784 | 0.0 | 2.43 Output | 0.00041676 | 0.00041676 | 0.00041676 | 0.0 | 0.00 Modify | 0.002228 | 0.002228 | 0.002228 | 0.0 | 0.01 Other | | 1.165 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43288 ave 43288 max 43288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43288 Ave neighs/atom = 373.172 Neighbor list builds = 93 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 837866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 837866 -404.02529 -404.02529 -245.94313 446.78786 48.107073 -1232.7243 -404.02529 0 837900 -404.02895 -404.02895 -71.271601 -77.029766 66.379677 -203.16472 -404.02895 0 838000 -404.02932 -404.02932 6.7772844 4.134907 27.746923 -11.549976 -404.02932 0 838100 -404.02934 -404.02934 -1.6855721 -1.433435 -1.4885298 -2.1347514 -404.02934 0 838200 -404.02935 -404.02935 -5.4855276 -4.5326541 -4.3421997 -7.581729 -404.02935 0 838300 -404.02935 -404.02935 0.54423032 0.64454244 1.2042738 -0.2161253 -404.02935 0 838400 -404.02935 -404.02935 0.41215117 0.62770787 -0.8697973 1.4785429 -404.02935 0 838500 -404.02935 -404.02935 -0.32138639 -0.50834523 -0.55247935 0.096665398 -404.02935 0 838600 -404.02935 -404.02935 -0.023935719 0.001770206 -0.01833435 -0.055243012 -404.02935 0 838700 -404.02935 -404.02935 0.0028865328 0.0087639546 0.012198318 -0.012302674 -404.02935 0 838800 -404.02935 -404.02935 0.005498395 0.0041441443 0.0070925388 0.005258502 -404.02935 0 838900 -404.02935 -404.02935 0.0011330625 -0.0054525594 -0.0028119253 0.011663672 -404.02935 0 839000 -404.02935 -404.02935 3.9482799e-05 5.25081e-05 5.1066807e-05 1.487349e-05 -404.02935 0 839100 -404.02935 -404.02935 1.0193966e-08 4.2744323e-09 9.2566446e-09 1.705082e-08 -404.02935 0 839165 -404.02935 -404.02935 3.2578234e-08 4.7874725e-08 8.2248721e-09 4.1635103e-08 -404.02935 0 Loop time of 28.9982 on 1 procs for 1299 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 = -404.025294522 -404.029349596 -404.029349596 Force two-norm initial, final = 1.16859 5.69973e-11 Force max component initial, final = 1.05453 4.09363e-11 Final line search alpha, max atom move = 1 4.09363e-11 Iterations, force evaluations = 1299 2598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.154 | 25.154 | 25.154 | 0.0 | 86.74 Neigh | 1.2651 | 1.2651 | 1.2651 | 0.0 | 4.36 Comm | 0.72555 | 0.72555 | 0.72555 | 0.0 | 2.50 Output | 0.00062013 | 0.00062013 | 0.00062013 | 0.0 | 0.00 Modify | 0.0035708 | 0.0035708 | 0.0035708 | 0.0 | 0.01 Other | | 1.849 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43268 ave 43268 max 43268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43268 Ave neighs/atom = 373 Neighbor list builds = 160 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 839165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839165 -404.16904 -404.16904 -294.22156 468.76562 63.603136 -1415.0334 -404.16904 0 839200 -404.17385 -404.17385 -98.199429 -184.07248 -147.5686 37.04279 -404.17385 0 839300 -404.17439 -404.17439 -17.134907 -18.142752 -14.190242 -19.071727 -404.17439 0 839400 -404.17441 -404.17441 1.4548281 2.854715 -1.8666797 3.376449 -404.17441 0 839500 -404.17441 -404.17441 -0.85639973 -0.78786393 -0.71798737 -1.0633479 -404.17441 0 839600 -404.17441 -404.17441 0.092209665 -0.87803427 1.4127611 -0.2580978 -404.17441 0 839700 -404.17441 -404.17441 0.023427962 -0.42189504 -0.34460318 0.83678211 -404.17441 0 839800 -404.17441 -404.17441 -0.025005622 -0.045307315 -0.025500552 -0.0042090006 -404.17441 0 839855 -404.17441 -404.17441 2.9331722e-06 -7.7099891e-05 0.00096313659 -0.00087723719 -404.17441 0 Loop time of 15.4505 on 1 procs for 690 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 = -404.169041562 -404.174407739 -404.174407739 Force two-norm initial, final = 1.32879 2.67756e-06 Force max component initial, final = 1.21018 8.23514e-07 Final line search alpha, max atom move = 1 8.23514e-07 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.197 | 13.197 | 13.197 | 0.0 | 85.41 Neigh | 0.84464 | 0.84464 | 0.84464 | 0.0 | 5.47 Comm | 0.34007 | 0.34007 | 0.34007 | 0.0 | 2.20 Output | 0.00036359 | 0.00036359 | 0.00036359 | 0.0 | 0.00 Modify | 0.0016491 | 0.0016491 | 0.0016491 | 0.0 | 0.01 Other | | 1.067 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43288 ave 43288 max 43288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43288 Ave neighs/atom = 373.172 Neighbor list builds = 84 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 : 839855 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 839855 -404.32742 -404.32742 -311.98654 484.90685 91.006847 -1511.8733 -404.32742 0 839900 -404.33332 -404.33332 -93.67074 -205.71461 -3.6132466 -71.684366 -404.33332 0 840000 -404.33378 -404.33378 -1.8451947 5.6272081 -12.651381 1.4885892 -404.33378 0 840100 -404.33379 -404.33379 -1.3513056 -4.5432782 3.0726125 -2.5832513 -404.33379 0 840200 -404.3338 -404.3338 0.41160113 2.7464014 0.89567121 -2.4072692 -404.3338 0 840300 -404.3338 -404.3338 0.11239473 -0.20540543 0.032566583 0.51002302 -404.3338 0 840400 -404.3338 -404.3338 -0.18960813 0.33728677 -0.33567425 -0.57043689 -404.3338 0 840500 -404.3338 -404.3338 0.019638469 0.26928116 -0.13605787 -0.074307874 -404.3338 0 840600 -404.3338 -404.3338 0.15570621 0.16680708 0.19872452 0.10158704 -404.3338 0 840700 -404.3338 -404.3338 0.050785457 0.12375473 0.12999614 -0.10139451 -404.3338 0 840800 -404.3338 -404.3338 0.010890793 -0.01195344 -0.01393147 0.058557289 -404.3338 0 840900 -404.3338 -404.3338 0.020139749 0.027221207 0.024164932 0.0090331059 -404.3338 0 841000 -404.3338 -404.3338 -0.002228659 0.0063974173 -0.0042386242 -0.0088447702 -404.3338 0 841100 -404.3338 -404.3338 0.0017415939 0.00042804542 0.0014341805 0.0033625558 -404.3338 0 841115 -404.3338 -404.3338 0.00029620253 -0.00096166616 1.629101e-05 0.0018339827 -404.3338 0 Loop time of 27.8592 on 1 procs for 1260 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 = -404.327418849 -404.333797143 -404.333797143 Force two-norm initial, final = 1.41837 2.83025e-06 Force max component initial, final = 1.29261 1.56828e-06 Final line search alpha, max atom move = 1 1.56828e-06 Iterations, force evaluations = 1260 2520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.228 | 24.228 | 24.228 | 0.0 | 86.97 Neigh | 1.1791 | 1.1791 | 1.1791 | 0.0 | 4.23 Comm | 0.8206 | 0.8206 | 0.8206 | 0.0 | 2.95 Output | 0.022026 | 0.022026 | 0.022026 | 0.0 | 0.08 Modify | 0.0029802 | 0.0029802 | 0.0029802 | 0.0 | 0.01 Other | | 1.607 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43300 ave 43300 max 43300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43300 Ave neighs/atom = 373.276 Neighbor list builds = 118 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 : 841115 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841115 -404.49471 -404.49471 -309.7077 488.15878 135.91247 -1553.1943 -404.49471 0 841200 -404.50154 -404.50154 51.225485 58.212033 -23.776198 119.24062 -404.50154 0 841300 -404.50171 -404.50171 6.9115503 7.6326167 14.363841 -1.2618067 -404.50171 0 841400 -404.50171 -404.50171 2.3239403 2.8689384 2.2051765 1.8977061 -404.50171 0 841500 -404.50172 -404.50172 -1.7392425 2.0040085 -1.074943 -6.1467929 -404.50172 0 841600 -404.50172 -404.50172 0.60203969 0.37103562 0.51478726 0.9202962 -404.50172 0 841700 -404.50172 -404.50172 0.37595752 0.54221934 0.5739671 0.011686126 -404.50172 0 841800 -404.50172 -404.50172 0.26357221 0.35060972 0.11752463 0.32258228 -404.50172 0 841900 -404.50172 -404.50172 0.0095878756 -0.0045724409 -0.0066967137 0.040032782 -404.50172 0 841904 -404.50172 -404.50172 0.071368526 0.04367971 0.047997425 0.12242844 -404.50172 0 Loop time of 17.869 on 1 procs for 789 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 = -404.494706762 -404.5017166 -404.5017166 Force two-norm initial, final = 1.45855 0.000119019 Force max component initial, final = 1.32753 0.000104663 Final line search alpha, max atom move = 1 0.000104663 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.16 | 15.16 | 15.16 | 0.0 | 84.84 Neigh | 0.91366 | 0.91366 | 0.91366 | 0.0 | 5.11 Comm | 0.62156 | 0.62156 | 0.62156 | 0.0 | 3.48 Output | 0.00041652 | 0.00041652 | 0.00041652 | 0.0 | 0.00 Modify | 0.0018911 | 0.0018911 | 0.0018911 | 0.0 | 0.01 Other | | 1.172 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43332 ave 43332 max 43332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43332 Ave neighs/atom = 373.552 Neighbor list builds = 114 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 841904 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 841904 -404.66368 -404.66368 -306.24693 435.6856 179.38083 -1533.8072 -404.66368 0 842000 -404.67051 -404.67051 -1.7707431 -28.107429 -46.454519 69.249718 -404.67051 0 842100 -404.67071 -404.67071 2.2386733 7.4068923 5.4932114 -6.1840838 -404.67071 0 842200 -404.67072 -404.67072 0.098672559 -0.6944872 5.1119526 -4.1214478 -404.67072 0 842300 -404.67072 -404.67072 -0.011241765 2.1631745 -0.88792435 -1.3089755 -404.67072 0 842400 -404.67072 -404.67072 1.0086858 -0.93579554 -0.11594444 4.0777974 -404.67072 0 842500 -404.67072 -404.67072 0.0027558647 -0.28897935 0.03967382 0.25757312 -404.67072 0 842600 -404.67072 -404.67072 0.20131473 0.18465568 0.33613394 0.083154563 -404.67072 0 842700 -404.67072 -404.67072 -0.021281246 -0.017262093 0.012567103 -0.059148748 -404.67072 0 842717 -404.67072 -404.67072 -0.059496928 -0.10092476 -0.073317239 -0.0042487874 -404.67072 0 Loop time of 19.1852 on 1 procs for 813 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 = -404.663684622 -404.670722645 -404.670722645 Force two-norm initial, final = 1.43417 0.000128234 Force max component initial, final = 1.31054 8.61876e-05 Final line search alpha, max atom move = 1 8.61876e-05 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.841 | 15.841 | 15.841 | 0.0 | 82.57 Neigh | 1.6779 | 1.6779 | 1.6779 | 0.0 | 8.75 Comm | 0.50461 | 0.50461 | 0.50461 | 0.0 | 2.63 Output | 0.00039053 | 0.00039053 | 0.00039053 | 0.0 | 0.00 Modify | 0.0019827 | 0.0019827 | 0.0019827 | 0.0 | 0.01 Other | | 1.159 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43360 ave 43360 max 43360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43360 Ave neighs/atom = 373.793 Neighbor list builds = 191 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 842717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 842717 -404.82533 -404.82533 -301.9722 327.54276 223.32559 -1456.785 -404.82533 0 842800 -404.83165 -404.83165 -96.94316 -98.197802 -33.579232 -159.05245 -404.83165 0 842900 -404.83176 -404.83176 -0.8493222 -5.9473477 5.8658295 -2.4664484 -404.83176 0 843000 -404.83176 -404.83176 0.55493634 1.1421111 0.78453357 -0.26183564 -404.83176 0 843100 -404.83176 -404.83176 -0.51266545 0.39650562 -0.9853087 -0.94919325 -404.83176 0 843200 -404.83176 -404.83176 0.52606457 0.7735421 0.6358112 0.16884041 -404.83176 0 843300 -404.83176 -404.83176 0.56745313 0.7900801 0.90767782 0.0046014869 -404.83176 0 843400 -404.83176 -404.83176 0.2931855 0.52310613 0.5115858 -0.15513544 -404.83176 0 843500 -404.83176 -404.83176 0.068422452 0.047476943 0.09502199 0.062768422 -404.83176 0 843579 -404.83176 -404.83176 -0.019969504 -0.020414142 -0.050195817 0.010701445 -404.83176 0 Loop time of 19.2642 on 1 procs for 862 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 = -404.825334827 -404.831760877 -404.831760877 Force two-norm initial, final = 1.35029 5.1026e-05 Force max component initial, final = 1.24437 4.28648e-05 Final line search alpha, max atom move = 1 4.28648e-05 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.404 | 16.404 | 16.404 | 0.0 | 85.15 Neigh | 0.99746 | 0.99746 | 0.99746 | 0.0 | 5.18 Comm | 0.47904 | 0.47904 | 0.47904 | 0.0 | 2.49 Output | 0.00038791 | 0.00038791 | 0.00038791 | 0.0 | 0.00 Modify | 0.018389 | 0.018389 | 0.018389 | 0.0 | 0.10 Other | | 1.365 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43384 ave 43384 max 43384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43384 Ave neighs/atom = 374 Neighbor list builds = 98 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 : 843579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 843579 -404.97008 -404.97008 -271.98058 180.28814 287.84873 -1284.0786 -404.97008 0 843600 -404.97435 -404.97435 -143.14117 -10.144037 -350.77969 -68.499784 -404.97435 0 843700 -404.97511 -404.97511 0.97604266 -11.679572 -39.91994 54.52764 -404.97511 0 843800 -404.97519 -404.97519 6.3064358 6.5195119 1.6695662 10.730229 -404.97519 0 843900 -404.97519 -404.97519 -2.632182 -2.7682307 -1.5555997 -3.5727156 -404.97519 0 844000 -404.97519 -404.97519 0.3460762 1.3662997 1.7149672 -2.0430383 -404.97519 0 844100 -404.97519 -404.97519 -0.15084879 -0.93734395 -1.2104045 1.695202 -404.97519 0 844200 -404.97519 -404.97519 1.6530228 -0.0047060083 1.3189758 3.6447986 -404.97519 0 844300 -404.97519 -404.97519 -0.13995537 -0.11672066 -0.038856105 -0.26428936 -404.97519 0 844400 -404.97519 -404.97519 0.084168295 0.22253906 0.012215483 0.017750347 -404.97519 0 844500 -404.97519 -404.97519 0.029067746 0.035011907 0.090029859 -0.037838529 -404.97519 0 844600 -404.97519 -404.97519 0.0081076643 0.0047011015 -0.007206613 0.026828505 -404.97519 0 844700 -404.97519 -404.97519 0.00093733806 0.0009617552 0.00093941883 0.00091084014 -404.97519 0 844800 -404.97519 -404.97519 5.8121055e-08 7.0290434e-08 7.5298343e-08 2.8774386e-08 -404.97519 0 844849 -404.97519 -404.97519 1.7263137e-08 1.6604271e-08 2.0885923e-09 3.3096548e-08 -404.97519 0 Loop time of 29.2618 on 1 procs for 1270 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 = -404.970076668 -404.975190759 -404.975190759 Force two-norm initial, final = 1.18883 3.42397e-11 Force max component initial, final = 1.09656 2.82694e-11 Final line search alpha, max atom move = 1 2.82694e-11 Iterations, force evaluations = 1270 2540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.027 | 25.027 | 25.027 | 0.0 | 85.53 Neigh | 1.9063 | 1.9063 | 1.9063 | 0.0 | 6.51 Comm | 0.75634 | 0.75634 | 0.75634 | 0.0 | 2.58 Output | 0.00064445 | 0.00064445 | 0.00064445 | 0.0 | 0.00 Modify | 0.0029655 | 0.0029655 | 0.0029655 | 0.0 | 0.01 Other | | 1.569 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43376 ave 43376 max 43376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43376 Ave neighs/atom = 373.931 Neighbor list builds = 218 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 : 844849 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 844849 -405.08832 -405.08832 -216.88943 30.795294 353.63874 -1035.1023 -405.08832 0 844900 -405.09151 -405.09151 2.0538587 -35.626031 16.031301 25.756306 -405.09151 0 845000 -405.0917 -405.0917 8.5692978 6.8363187 9.113604 9.7579706 -405.0917 0 845100 -405.09171 -405.09171 -3.9226795 -2.9085343 -3.8090705 -5.0504337 -405.09171 0 845200 -405.09171 -405.09171 0.50227962 0.73799347 0.94007103 -0.17122564 -405.09171 0 845300 -405.09171 -405.09171 0.011005465 -0.98027325 -0.53848206 1.5517717 -405.09171 0 845400 -405.09171 -405.09171 0.17948609 0.19477254 0.16974683 0.1739389 -405.09171 0 845500 -405.09171 -405.09171 -0.36474843 0.16986379 -0.12528795 -1.1388211 -405.09171 0 845600 -405.09171 -405.09171 -0.084246959 -0.16619295 -0.02898672 -0.057561209 -405.09171 0 845700 -405.09171 -405.09171 -0.003769677 -0.0050643893 -0.012489467 0.006244825 -405.09171 0 845800 -405.09171 -405.09171 0.0029612214 0.009376751 0.010328739 -0.010821826 -405.09171 0 845900 -405.09171 -405.09171 -5.3302648e-05 -0.00036404555 -0.0001331813 0.00033731891 -405.09171 0 846000 -405.09171 -405.09171 1.2968271e-08 7.9540391e-09 1.800597e-08 1.2944803e-08 -405.09171 0 846060 -405.09171 -405.09171 -6.7632263e-09 -1.679942e-08 1.1054896e-08 -1.4545155e-08 -405.09171 0 Loop time of 26.6253 on 1 procs for 1211 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 = -405.088315225 -405.091710789 -405.091710789 Force two-norm initial, final = 0.97805 2.26002e-11 Force max component initial, final = 0.883733 1.43393e-11 Final line search alpha, max atom move = 1 1.43393e-11 Iterations, force evaluations = 1211 2422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.171 | 23.171 | 23.171 | 0.0 | 87.02 Neigh | 0.78602 | 0.78602 | 0.78602 | 0.0 | 2.95 Comm | 0.82496 | 0.82496 | 0.82496 | 0.0 | 3.10 Output | 0.00059271 | 0.00059271 | 0.00059271 | 0.0 | 0.00 Modify | 0.0028389 | 0.0028389 | 0.0028389 | 0.0 | 0.01 Other | | 1.84 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43396 ave 43396 max 43396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43396 Ave neighs/atom = 374.103 Neighbor list builds = 112 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 : 846060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 846060 -405.17247 -405.17247 -158.94116 -178.63145 405.92688 -704.11891 -405.17247 0 846100 -405.174 -405.174 19.791917 64.905621 -25.848238 20.318369 -405.174 0 846200 -405.17416 -405.17416 -11.509461 -4.1996871 -0.54900925 -29.779685 -405.17416 0 846300 -405.17418 -405.17418 3.6011009 4.5709759 2.9059618 3.3263649 -405.17418 0 846400 -405.17418 -405.17418 0.039664879 0.50285759 0.72115479 -1.1050177 -405.17418 0 846500 -405.17418 -405.17418 -1.1528503 -2.5442247 -1.0086353 0.094308977 -405.17418 0 846600 -405.17418 -405.17418 -0.14177265 -0.45582978 -0.11111746 0.14162929 -405.17418 0 846700 -405.17418 -405.17418 0.010628939 0.0057494376 0.0059908545 0.020146524 -405.17418 0 846800 -405.17418 -405.17418 7.1026646e-05 -0.0033581327 -0.001345883 0.0049170956 -405.17418 0 846900 -405.17418 -405.17418 -4.8092239e-07 -1.0030924e-06 1.8469398e-06 -2.2866145e-06 -405.17418 0 847000 -405.17418 -405.17418 1.042405e-08 1.9279758e-08 8.6329968e-09 3.3593948e-09 -405.17418 0 847100 -405.17418 -405.17418 -8.9657324e-09 2.0036135e-08 -2.5533003e-08 -2.1400329e-08 -405.17418 0 847179 -405.17418 -405.17418 -1.0470093e-09 -1.8502983e-09 -6.0916882e-10 -6.8156068e-10 -405.17418 0 Loop time of 23.3929 on 1 procs for 1119 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.172465323 -405.174181464 -405.174181464 Force two-norm initial, final = 0.739439 3.05988e-12 Force max component initial, final = 0.601041 1.57932e-12 Final line search alpha, max atom move = 1 1.57932e-12 Iterations, force evaluations = 1119 2238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.26 | 20.26 | 20.26 | 0.0 | 86.61 Neigh | 0.82455 | 0.82455 | 0.82455 | 0.0 | 3.52 Comm | 0.53195 | 0.53195 | 0.53195 | 0.0 | 2.27 Output | 0.00053525 | 0.00053525 | 0.00053525 | 0.0 | 0.00 Modify | 0.039087 | 0.039087 | 0.039087 | 0.0 | 0.17 Other | | 1.737 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43416 ave 43416 max 43416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43416 Ave neighs/atom = 374.276 Neighbor list builds = 102 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 847179 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 847179 -405.21797 -405.21797 -70.908268 -336.0694 471.98179 -348.63719 -405.21797 0 847200 -405.21847 -405.21847 70.990474 99.743122 8.0855758 105.14272 -405.21847 0 847300 -405.21852 -405.21852 0.16561042 -1.5237083 1.2405706 0.77996892 -405.21852 0 847400 -405.21852 -405.21852 -0.27136311 -0.8884033 -0.21127592 0.2855899 -405.21852 0 847500 -405.21852 -405.21852 0.13699367 -0.018642805 0.34857396 0.081049848 -405.21852 0 847600 -405.21852 -405.21852 -0.0056156998 0.038320198 0.023991247 -0.079158544 -405.21852 0 847700 -405.21852 -405.21852 -0.035770046 -0.02912142 -0.029714728 -0.048473991 -405.21852 0 847800 -405.21852 -405.21852 -0.013775767 -0.03568911 0.018215811 -0.023854004 -405.21852 0 847900 -405.21852 -405.21852 0.00035526942 0.0005114378 0.00038856302 0.00016580744 -405.21852 0 848000 -405.21852 -405.21852 1.4712646e-08 5.9850606e-08 -5.7169141e-08 4.1456474e-08 -405.21852 0 848070 -405.21852 -405.21852 9.0822054e-09 4.6537381e-08 -4.0888898e-08 2.1598134e-08 -405.21852 0 Loop time of 18.3645 on 1 procs for 891 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.217970082 -405.218515876 -405.218515876 Force two-norm initial, final = 0.587913 5.72614e-11 Force max component initial, final = 0.402834 3.97242e-11 Final line search alpha, max atom move = 1 3.97242e-11 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.301 | 16.301 | 16.301 | 0.0 | 88.76 Neigh | 0.48436 | 0.48436 | 0.48436 | 0.0 | 2.64 Comm | 0.40648 | 0.40648 | 0.40648 | 0.0 | 2.21 Output | 0.00042963 | 0.00042963 | 0.00042963 | 0.0 | 0.00 Modify | 0.0020647 | 0.0020647 | 0.0020647 | 0.0 | 0.01 Other | | 1.171 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43410 ave 43410 max 43410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43410 Ave neighs/atom = 374.224 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 : 848070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 848070 -405.22536 -405.22536 -17.199586 -473.38023 509.83655 -88.055081 -405.22536 0 848100 -405.22551 -405.22551 7.5716532 13.085543 1.9927811 7.6366354 -405.22551 0 848200 -405.22551 -405.22551 0.6416141 -0.64550102 3.6962593 -1.125916 -405.22551 0 848300 -405.22551 -405.22551 0.048393554 1.4390741 -1.3428033 0.048909847 -405.22551 0 848400 -405.22551 -405.22551 -0.044123448 0.075730108 -0.1591093 -0.048991146 -405.22551 0 848500 -405.22551 -405.22551 0.13191601 0.28951321 0.041042322 0.065192492 -405.22551 0 848600 -405.22551 -405.22551 0.012645343 0.0081049952 0.006208857 0.023622177 -405.22551 0 848700 -405.22551 -405.22551 1.1413008e-05 0.00028055255 -1.5141263e-05 -0.00023117226 -405.22551 0 848800 -405.22551 -405.22551 4.9716528e-07 1.044135e-06 -1.2510863e-07 5.7246943e-07 -405.22551 0 848900 -405.22551 -405.22551 -3.8505006e-08 -4.9713265e-08 -2.4378057e-08 -4.1423698e-08 -405.22551 0 849000 -405.22551 -405.22551 6.1615405e-09 8.0364536e-10 7.0171335e-09 1.0663843e-08 -405.22551 0 849078 -405.22551 -405.22551 -7.632536e-09 -5.0933694e-10 -6.8494058e-09 -1.5538865e-08 -405.22551 0 Loop time of 20.4624 on 1 procs for 1008 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.225360854 -405.225508938 -405.225508938 Force two-norm initial, final = 0.599246 1.46024e-11 Force max component initial, final = 0.435119 1.32619e-11 Final line search alpha, max atom move = 1 1.32619e-11 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.408 | 18.408 | 18.408 | 0.0 | 89.96 Neigh | 0.12717 | 0.12717 | 0.12717 | 0.0 | 0.62 Comm | 0.51912 | 0.51912 | 0.51912 | 0.0 | 2.54 Output | 0.00048232 | 0.00048232 | 0.00048232 | 0.0 | 0.00 Modify | 0.0023415 | 0.0023415 | 0.0023415 | 0.0 | 0.01 Other | | 1.405 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43400 ave 43400 max 43400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43400 Ave neighs/atom = 374.138 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 : 849078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 849078 -405.19999 -405.19999 58.454471 -586.54839 527.25079 234.66102 -405.19999 0 849100 -405.20036 -405.20036 31.851348 22.740849 -7.6485154 80.46171 -405.20036 0 849200 -405.20038 -405.20038 -7.5918374 -0.0037695747 -4.3905591 -18.381184 -405.20038 0 849300 -405.20039 -405.20039 -0.16769248 1.9186397 -1.2497519 -1.1719652 -405.20039 0 849400 -405.20039 -405.20039 0.50442113 2.1595388 0.27681305 -0.9230885 -405.20039 0 849500 -405.20039 -405.20039 0.00074019936 -0.0079186006 0.012575884 -0.0024366853 -405.20039 0 849600 -405.20039 -405.20039 -0.018025694 -0.02386835 -0.024783637 -0.0054250949 -405.20039 0 849700 -405.20039 -405.20039 -0.018955125 0.0013159962 -0.046177611 -0.01200376 -405.20039 0 849800 -405.20039 -405.20039 0.00088123305 -0.005145154 -0.0039313579 0.011720211 -405.20039 0 849900 -405.20039 -405.20039 4.7906469e-07 -5.3407385e-06 4.5259045e-06 2.252028e-06 -405.20039 0 850000 -405.20039 -405.20039 1.6201243e-08 2.6742451e-08 1.3367662e-08 8.4936167e-09 -405.20039 0 850035 -405.20039 -405.20039 1.0835074e-09 -5.8558459e-10 3.3193297e-09 5.1677718e-10 -405.20039 0 Loop time of 19.5314 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 = -405.199993257 -405.200386595 -405.200386595 Force two-norm initial, final = 0.705708 4.43327e-12 Force max component initial, final = 0.500582 2.83202e-12 Final line search alpha, max atom move = 1 2.83202e-12 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.513 | 17.513 | 17.513 | 0.0 | 89.67 Neigh | 0.4198 | 0.4198 | 0.4198 | 0.0 | 2.15 Comm | 0.45222 | 0.45222 | 0.45222 | 0.0 | 2.32 Output | 0.020843 | 0.020843 | 0.020843 | 0.0 | 0.11 Modify | 0.0021358 | 0.0021358 | 0.0021358 | 0.0 | 0.01 Other | | 1.123 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43395 ave 43395 max 43395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43395 Ave neighs/atom = 374.095 Neighbor list builds = 46 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 850035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 850035 -405.1503 -405.1503 83.037832 -680.72397 518.91723 410.92024 -405.1503 0 850100 -405.15108 -405.15108 -6.439908 -0.27880839 -13.286065 -5.754851 -405.15108 0 850200 -405.1511 -405.1511 0.59167197 -1.1007493 1.6334622 1.2423031 -405.1511 0 850300 -405.1511 -405.1511 1.3171015 0.90049048 1.8746354 1.1761787 -405.1511 0 850400 -405.1511 -405.1511 0.085308428 0.10599855 0.12209642 0.027830317 -405.1511 0 850500 -405.1511 -405.1511 -0.074110857 0.040282775 -0.13663403 -0.12598131 -405.1511 0 850600 -405.1511 -405.1511 -0.0036256477 -0.024064181 0.011145897 0.0020413406 -405.1511 0 850700 -405.1511 -405.1511 -0.0035012958 0.0055595838 -0.015590114 -0.00047335711 -405.1511 0 850800 -405.1511 -405.1511 5.2391851e-05 -8.1577781e-05 0.00018285682 5.5896514e-05 -405.1511 0 850900 -405.1511 -405.1511 -9.8568367e-07 -1.3175004e-06 -1.9526116e-06 3.1306102e-07 -405.1511 0 851000 -405.1511 -405.1511 -7.4457615e-08 -6.8039137e-08 -9.479183e-08 -6.0541878e-08 -405.1511 0 851040 -405.1511 -405.1511 1.7764795e-08 1.9093596e-08 1.7671814e-08 1.6528974e-08 -405.1511 0 Loop time of 20.4945 on 1 procs for 1005 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.150298265 -405.151097637 -405.151097637 Force two-norm initial, final = 0.820546 3.15392e-11 Force max component initial, final = 0.581047 1.63049e-11 Final line search alpha, max atom move = 1 1.63049e-11 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.182 | 18.182 | 18.182 | 0.0 | 88.72 Neigh | 0.47529 | 0.47529 | 0.47529 | 0.0 | 2.32 Comm | 0.52157 | 0.52157 | 0.52157 | 0.0 | 2.54 Output | 0.00047708 | 0.00047708 | 0.00047708 | 0.0 | 0.00 Modify | 0.0023372 | 0.0023372 | 0.0023372 | 0.0 | 0.01 Other | | 1.313 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43390 ave 43390 max 43390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43390 Ave neighs/atom = 374.052 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 851040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851040 -405.08546 -405.08546 116.46259 -705.57952 488.7903 566.17698 -405.08546 0 851100 -405.08664 -405.08664 -30.80366 -19.452501 -40.203158 -32.755321 -405.08664 0 851200 -405.08668 -405.08668 -8.2976782 -5.7510888 -9.4237409 -9.7182049 -405.08668 0 851300 -405.08668 -405.08668 0.53372066 -1.0898683 -0.20799279 2.8990231 -405.08668 0 851400 -405.08668 -405.08668 -1.4684362 -0.96928116 -1.384559 -2.0514684 -405.08668 0 851500 -405.08668 -405.08668 0.50717837 0.55388736 0.89542581 0.07222196 -405.08668 0 851600 -405.08668 -405.08668 0.068580378 0.04741629 0.17591723 -0.017592383 -405.08668 0 851643 -405.08668 -405.08668 0.0090968625 0.029994291 -0.043653388 0.040949685 -405.08668 0 Loop time of 13.5047 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 = -405.085464224 -405.086679112 -405.086679112 Force two-norm initial, final = 0.893323 6.77395e-05 Force max component initial, final = 0.602305 3.7258e-05 Final line search alpha, max atom move = 1 3.7258e-05 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.903 | 10.903 | 10.903 | 0.0 | 80.74 Neigh | 1.3075 | 1.3075 | 1.3075 | 0.0 | 9.68 Comm | 0.37905 | 0.37905 | 0.37905 | 0.0 | 2.81 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.00 Modify | 0.0013192 | 0.0013192 | 0.0013192 | 0.0 | 0.01 Other | | 0.9133 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43390 ave 43390 max 43390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43390 Ave neighs/atom = 374.052 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 : 851643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 851643 -405.01497 -405.01497 135.52166 -662.6328 446.22987 622.96791 -405.01497 0 851700 -405.01631 -405.01631 2.2741656 -6.4308618 12.802791 0.4505681 -405.01631 0 851800 -405.01635 -405.01635 2.9585096 3.9729697 0.1179131 4.7846459 -405.01635 0 851900 -405.01635 -405.01635 0.12356447 -0.39534625 2.8439799 -2.0779403 -405.01635 0 852000 -405.01635 -405.01635 -0.13683702 -0.14581028 -0.15311985 -0.11158095 -405.01635 0 852100 -405.01635 -405.01635 0.73748575 0.76784648 0.57242238 0.8721884 -405.01635 0 852200 -405.01635 -405.01635 0.016585155 0.028739829 0.028247861 -0.0072322243 -405.01635 0 852300 -405.01635 -405.01635 -0.0072095861 0.00069071318 -0.0030382671 -0.019281204 -405.01635 0 852330 -405.01635 -405.01635 -0.0039619557 -0.0075633158 -0.0078662272 0.003543676 -405.01635 0 Loop time of 14.3681 on 1 procs for 687 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.014968233 -405.016351883 -405.016351883 Force two-norm initial, final = 0.883723 1.23228e-05 Force max component initial, final = 0.5657 6.71477e-06 Final line search alpha, max atom move = 1 6.71477e-06 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.556 | 12.556 | 12.556 | 0.0 | 87.39 Neigh | 0.61132 | 0.61132 | 0.61132 | 0.0 | 4.25 Comm | 0.44232 | 0.44232 | 0.44232 | 0.0 | 3.08 Output | 0.00035644 | 0.00035644 | 0.00035644 | 0.0 | 0.00 Modify | 0.0016286 | 0.0016286 | 0.0016286 | 0.0 | 0.01 Other | | 0.7561 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43382 ave 43382 max 43382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43382 Ave neighs/atom = 373.983 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 852330 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 852330 -404.9471 -404.9471 135.09885 -596.89234 370.48678 631.70212 -404.9471 0 852400 -404.94831 -404.94831 -1.7754112 1.1081101 2.615779 -9.0501225 -404.94831 0 852500 -404.94836 -404.94836 1.1850411 2.9607574 -3.565581 4.1599469 -404.94836 0 852600 -404.94836 -404.94836 0.18314181 0.31631899 0.64793465 -0.41482822 -404.94836 0 852700 -404.94836 -404.94836 -0.50453103 -0.18756352 -0.34990507 -0.9761245 -404.94836 0 852800 -404.94836 -404.94836 0.00011664631 -0.19758784 0.14651727 0.051420511 -404.94836 0 852900 -404.94836 -404.94836 0.066496877 0.19986922 -0.13688911 0.13651052 -404.94836 0 853000 -404.94836 -404.94836 -0.027705844 -0.021367131 0.011548405 -0.073298807 -404.94836 0 853100 -404.94836 -404.94836 -8.3321465e-05 -0.00013175875 -3.0896334e-05 -8.730931e-05 -404.94836 0 853200 -404.94836 -404.94836 -3.1908142e-08 -2.7858271e-08 -5.4756383e-08 -1.3109772e-08 -404.94836 0 853243 -404.94836 -404.94836 6.3234187e-08 -1.896182e-08 9.511369e-08 1.1355069e-07 -404.94836 0 Loop time of 19.0321 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 = -404.947102566 -404.948357143 -404.948357143 Force two-norm initial, final = 0.82543 1.28619e-10 Force max component initial, final = 0.539354 9.69407e-11 Final line search alpha, max atom move = 1 9.69407e-11 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.672 | 16.672 | 16.672 | 0.0 | 87.60 Neigh | 0.69063 | 0.69063 | 0.69063 | 0.0 | 3.63 Comm | 0.45414 | 0.45414 | 0.45414 | 0.0 | 2.39 Output | 0.0004282 | 0.0004282 | 0.0004282 | 0.0 | 0.00 Modify | 0.0021043 | 0.0021043 | 0.0021043 | 0.0 | 0.01 Other | | 1.212 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43386 ave 43386 max 43386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43386 Ave neighs/atom = 374.017 Neighbor list builds = 92 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 853243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 853243 -404.8884 -404.8884 106.00407 -504.42104 287.56966 534.86359 -404.8884 0 853300 -404.88927 -404.88927 14.363554 -17.270415 31.778905 28.582173 -404.88927 0 853400 -404.88931 -404.88931 4.8730997 2.3130464 5.2683209 7.0379319 -404.88931 0 853500 -404.88931 -404.88931 1.7782097 1.2518191 2.0418014 2.0410086 -404.88931 0 853600 -404.88931 -404.88931 0.1645613 0.41041521 0.091744131 -0.0084754337 -404.88931 0 853700 -404.88931 -404.88931 0.086617899 0.39678081 -0.093462503 -0.043464615 -404.88931 0 853800 -404.88931 -404.88931 0.0043573043 -0.010786028 0.0012574073 0.022600534 -404.88931 0 853900 -404.88931 -404.88931 0.00073436243 0.0015187241 0.0012944785 -0.00061011536 -404.88931 0 854000 -404.88931 -404.88931 -1.6779116e-06 -3.1787776e-06 -7.4378872e-07 -1.1111684e-06 -404.88931 0 854100 -404.88931 -404.88931 -1.1385974e-08 -6.4214718e-09 -1.3226958e-08 -1.4509493e-08 -404.88931 0 854159 -404.88931 -404.88931 1.6554785e-08 1.2500986e-08 1.6037233e-08 2.1126134e-08 -404.88931 0 Loop time of 19.0686 on 1 procs for 916 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.88839668 -404.88930969 -404.88930969 Force two-norm initial, final = 0.690821 2.56836e-11 Force max component initial, final = 0.456721 1.8038e-11 Final line search alpha, max atom move = 1 1.8038e-11 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.866 | 16.866 | 16.866 | 0.0 | 88.45 Neigh | 0.65734 | 0.65734 | 0.65734 | 0.0 | 3.45 Comm | 0.32399 | 0.32399 | 0.32399 | 0.0 | 1.70 Output | 0.00045395 | 0.00045395 | 0.00045395 | 0.0 | 0.00 Modify | 0.022459 | 0.022459 | 0.022459 | 0.0 | 0.12 Other | | 1.198 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43398 ave 43398 max 43398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43398 Ave neighs/atom = 374.121 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 : 854159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 854159 -404.84357 -404.84357 98.038857 -351.75157 216.90832 428.95983 -404.84357 0 854200 -404.84409 -404.84409 -2.5033115 13.960379 3.7925007 -25.262815 -404.84409 0 854300 -404.84411 -404.84411 1.2172722 -1.8641989 5.0863472 0.4296684 -404.84411 0 854400 -404.84412 -404.84412 -0.2618034 -1.4253499 0.65858656 -0.018646847 -404.84412 0 854500 -404.84412 -404.84412 -0.060274001 0.32125353 1.0244249 -1.5265005 -404.84412 0 854600 -404.84412 -404.84412 -0.40148037 -0.23018966 0.95766094 -1.9319124 -404.84412 0 854700 -404.84412 -404.84412 0.052704267 0.15597097 0.0042329858 -0.0020911572 -404.84412 0 854800 -404.84412 -404.84412 -0.022672619 -0.022483472 0.0054104448 -0.050944829 -404.84412 0 854900 -404.84412 -404.84412 -0.0020504686 -0.0025949333 -0.001795556 -0.0017609166 -404.84412 0 855000 -404.84412 -404.84412 -9.4405861e-08 -1.2339412e-07 -3.0686213e-07 1.4703867e-07 -404.84412 0 855072 -404.84412 -404.84412 -4.3421604e-09 6.7205344e-09 -1.049268e-08 -9.2543352e-09 -404.84412 0 Loop time of 18.6431 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 = -404.843566731 -404.844115718 -404.844115718 Force two-norm initial, final = 0.52179 1.35387e-11 Force max component initial, final = 0.366321 8.96031e-12 Final line search alpha, max atom move = 1 8.96031e-12 Iterations, force evaluations = 913 1826 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.859 | 16.859 | 16.859 | 0.0 | 90.43 Neigh | 0.27424 | 0.27424 | 0.27424 | 0.0 | 1.47 Comm | 0.48623 | 0.48623 | 0.48623 | 0.0 | 2.61 Output | 0.00043106 | 0.00043106 | 0.00043106 | 0.0 | 0.00 Modify | 0.0021062 | 0.0021062 | 0.0021062 | 0.0 | 0.01 Other | | 1.021 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 42 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 855072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855072 -404.81574 -404.81574 59.42043 -206.84326 118.2824 266.82215 -404.81574 0 855100 -404.81594 -404.81594 -4.8985301 3.2653388 -27.50448 9.5435512 -404.81594 0 855200 -404.81595 -404.81595 -0.27419148 -0.62561741 2.6285777 -2.8255347 -404.81595 0 855300 -404.81595 -404.81595 -0.35462539 -0.74483145 -0.23323947 -0.085805258 -404.81595 0 855400 -404.81595 -404.81595 -1.0185985 -0.65988259 -1.1855074 -1.2104056 -404.81595 0 855500 -404.81595 -404.81595 -0.26344389 0.53236463 0.53183237 -1.8545287 -404.81595 0 855600 -404.81595 -404.81595 -0.020785829 -0.25779131 -0.099290284 0.29472411 -404.81595 0 855700 -404.81595 -404.81595 -0.034956895 -0.02663411 0.0047630215 -0.082999597 -404.81595 0 855800 -404.81595 -404.81595 -0.00058938526 0.0090578946 0.0079159395 -0.01874199 -404.81595 0 855900 -404.81595 -404.81595 -0.00035646804 0.00046876804 -0.0027402967 0.0012021245 -404.81595 0 855933 -404.81595 -404.81595 0.00034630366 -0.00081699652 -0.00040108331 0.0022569908 -404.81595 0 Loop time of 17.5025 on 1 procs for 861 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.815742476 -404.815952035 -404.815952035 Force two-norm initial, final = 0.313888 2.11209e-06 Force max component initial, final = 0.227877 1.92749e-06 Final line search alpha, max atom move = 1 1.92749e-06 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.626 | 15.626 | 15.626 | 0.0 | 89.28 Neigh | 0.32634 | 0.32634 | 0.32634 | 0.0 | 1.86 Comm | 0.44796 | 0.44796 | 0.44796 | 0.0 | 2.56 Output | 0.00046873 | 0.00046873 | 0.00046873 | 0.0 | 0.00 Modify | 0.022373 | 0.022373 | 0.022373 | 0.0 | 0.13 Other | | 1.08 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 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 : 855933 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 855933 -404.80679 -404.80679 22.906127 -55.57557 42.635206 81.658746 -404.80679 0 856000 -404.80682 -404.80682 -3.6329255 -0.8038237 -6.5984065 -3.4965463 -404.80682 0 856100 -404.80682 -404.80682 -1.634383 -1.3995718 -1.905348 -1.5982291 -404.80682 0 856200 -404.80682 -404.80682 0.78465189 0.61095426 0.80198214 0.94101927 -404.80682 0 856300 -404.80682 -404.80682 -0.090310149 -0.53946108 0.029016442 0.23951419 -404.80682 0 856400 -404.80682 -404.80682 -0.0043682506 -0.072758521 -0.13406315 0.19371692 -404.80682 0 856500 -404.80682 -404.80682 -0.002962782 -0.0078190929 0.0026976615 -0.0037669147 -404.80682 0 856600 -404.80682 -404.80682 -0.00043959995 5.4236451e-06 -0.00047139963 -0.00085282386 -404.80682 0 856700 -404.80682 -404.80682 1.7196349e-07 1.1242446e-05 -1.2087932e-05 1.3613768e-06 -404.80682 0 856800 -404.80682 -404.80682 -4.4399174e-09 3.2500486e-08 -1.5028901e-08 -3.0791338e-08 -404.80682 0 856851 -404.80682 -404.80682 2.3871956e-09 5.3727197e-09 2.6240447e-09 -8.3517749e-10 -404.80682 0 Loop time of 18.463 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 = -404.806790467 -404.806817466 -404.806817466 Force two-norm initial, final = 0.0955055 6.41367e-12 Force max component initial, final = 0.0697436 4.58897e-12 Final line search alpha, max atom move = 1 4.58897e-12 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.698 | 16.698 | 16.698 | 0.0 | 90.44 Neigh | 0.13393 | 0.13393 | 0.13393 | 0.0 | 0.73 Comm | 0.29614 | 0.29614 | 0.29614 | 0.0 | 1.60 Output | 0.00042868 | 0.00042868 | 0.00042868 | 0.0 | 0.00 Modify | 0.022479 | 0.022479 | 0.022479 | 0.0 | 0.12 Other | | 1.312 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43442 ave 43442 max 43442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43442 Ave neighs/atom = 374.5 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 : 856851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 856851 -404.8174 -404.8174 -24.365016 80.88535 -61.682982 -92.297416 -404.8174 0 856900 -404.81743 -404.81743 -5.1164105 -5.8552504 -1.7754889 -7.7184923 -404.81743 0 857000 -404.81744 -404.81744 1.5939047 2.1534497 -0.66281481 3.291079 -404.81744 0 857100 -404.81744 -404.81744 0.49762039 0.65470702 0.32534597 0.51280817 -404.81744 0 857200 -404.81744 -404.81744 0.10924381 -0.24878729 0.065380536 0.51113819 -404.81744 0 857295 -404.81744 -404.81744 0.075025524 0.14296171 0.098284102 -0.01616924 -404.81744 0 Loop time of 9.12427 on 1 procs for 444 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.81739503 -404.817435703 -404.817435703 Force two-norm initial, final = 0.121643 0.000170657 Force max component initial, final = 0.0788314 0.000122097 Final line search alpha, max atom move = 1 0.000122097 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0786 | 8.0786 | 8.0786 | 0.0 | 88.54 Neigh | 0.24723 | 0.24723 | 0.24723 | 0.0 | 2.71 Comm | 0.23865 | 0.23865 | 0.23865 | 0.0 | 2.62 Output | 0.00020313 | 0.00020313 | 0.00020313 | 0.0 | 0.00 Modify | 0.00099397 | 0.00099397 | 0.00099397 | 0.0 | 0.01 Other | | 0.5586 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43450 ave 43450 max 43450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43450 Ave neighs/atom = 374.569 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 : 857295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 857295 -404.8468 -404.8468 -66.610638 216.87256 -139.06894 -277.63554 -404.8468 0 857300 -404.84696 -404.84696 -56.465485 -4.3547924 -133.49349 -31.548171 -404.84696 0 857400 -404.84704 -404.84704 -6.2666273 -8.7999636 -0.027636598 -9.9722818 -404.84704 0 857500 -404.84704 -404.84704 0.92495938 0.4069084 1.1103384 1.2576314 -404.84704 0 857600 -404.84704 -404.84704 0.045716465 0.14646712 0.92297145 -0.93228917 -404.84704 0 857700 -404.84704 -404.84704 0.15957059 0.1685462 0.13211334 0.17805221 -404.84704 0 857800 -404.84704 -404.84704 0.060724906 0.03987575 0.092972401 0.049326567 -404.84704 0 857900 -404.84704 -404.84704 0.024570904 -0.041904946 0.047429288 0.068188371 -404.84704 0 858000 -404.84704 -404.84704 -0.00013444559 -0.00071820961 0.00091187729 -0.00059700445 -404.84704 0 858100 -404.84704 -404.84704 3.4630398e-06 6.2415836e-06 5.5775377e-06 -1.4300019e-06 -404.84704 0 858200 -404.84704 -404.84704 8.1862174e-09 5.1142945e-09 -7.4646187e-08 9.4090544e-08 -404.84704 0 858300 -404.84704 -404.84704 1.390766e-09 -1.2977371e-08 1.692475e-09 1.5457194e-08 -404.84704 0 858355 -404.84704 -404.84704 1.5791455e-08 1.0012165e-08 1.6275916e-08 2.1086284e-08 -404.84704 0 Loop time of 21.5295 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 = -404.846797809 -404.84704281 -404.84704281 Force two-norm initial, final = 0.332731 2.44907e-11 Force max component initial, final = 0.237124 1.80101e-11 Final line search alpha, max atom move = 1 1.80101e-11 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.175 | 19.175 | 19.175 | 0.0 | 89.06 Neigh | 0.35439 | 0.35439 | 0.35439 | 0.0 | 1.65 Comm | 0.66187 | 0.66187 | 0.66187 | 0.0 | 3.07 Output | 0.020888 | 0.020888 | 0.020888 | 0.0 | 0.10 Modify | 0.05951 | 0.05951 | 0.05951 | 0.0 | 0.28 Other | | 1.258 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43460 ave 43460 max 43460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43460 Ave neighs/atom = 374.655 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 858355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858355 -404.89301 -404.89301 -92.45638 366.96127 -222.16565 -422.16476 -404.89301 0 858400 -404.89355 -404.89355 -2.2166366 43.047252 33.626589 -83.323751 -404.89355 0 858500 -404.89358 -404.89358 -0.54492168 -2.0755652 2.623083 -2.1822829 -404.89358 0 858600 -404.89358 -404.89358 -0.81907658 0.89233143 0.21956129 -3.5691225 -404.89358 0 858700 -404.89358 -404.89358 -0.074287839 0.044717866 -0.13086013 -0.13672125 -404.89358 0 858800 -404.89358 -404.89358 0.030554474 0.065876858 -6.2683796e-05 0.025849248 -404.89358 0 858850 -404.89358 -404.89358 0.015147504 0.03227631 0.0028378162 0.010328386 -404.89358 0 Loop time of 10.44 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 = -404.893006681 -404.893584573 -404.893584573 Force two-norm initial, final = 0.527575 3.24687e-05 Force max component initial, final = 0.360545 2.75584e-05 Final line search alpha, max atom move = 1 2.75584e-05 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9698 | 8.9698 | 8.9698 | 0.0 | 85.92 Neigh | 0.5776 | 0.5776 | 0.5776 | 0.0 | 5.53 Comm | 0.20627 | 0.20627 | 0.20627 | 0.0 | 1.98 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.00 Modify | 0.001138 | 0.001138 | 0.001138 | 0.0 | 0.01 Other | | 0.685 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43456 ave 43456 max 43456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43456 Ave neighs/atom = 374.621 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 : 858850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 858850 -404.9526 -404.9526 -117.42831 490.44126 -294.41669 -548.30949 -404.9526 0 858900 -404.95351 -404.95351 14.014457 7.5089609 16.819281 17.715131 -404.95351 0 859000 -404.95356 -404.95356 2.738163 4.6605477 -1.7876255 5.3415667 -404.95356 0 859100 -404.95356 -404.95356 -1.3391069 -1.5065847 -1.0433143 -1.4674215 -404.95356 0 859200 -404.95356 -404.95356 0.26869912 0.048789582 0.24075698 0.51655081 -404.95356 0 859300 -404.95356 -404.95356 0.037376656 0.025057972 0.12577052 -0.03869852 -404.95356 0 859400 -404.95356 -404.95356 -0.14868743 -0.15794523 -0.23735686 -0.050760196 -404.95356 0 859500 -404.95356 -404.95356 0.034008588 0.082927252 0.0025893663 0.016509144 -404.95356 0 859591 -404.95356 -404.95356 0.026527063 0.03288166 0.038140418 0.0085591089 -404.95356 0 Loop time of 15.3941 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 = -404.952598958 -404.95356026 -404.95356026 Force two-norm initial, final = 0.693373 5.44788e-05 Force max component initial, final = 0.468241 3.25723e-05 Final line search alpha, max atom move = 1 3.25723e-05 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.704 | 13.704 | 13.704 | 0.0 | 89.02 Neigh | 0.56838 | 0.56838 | 0.56838 | 0.0 | 3.69 Comm | 0.30389 | 0.30389 | 0.30389 | 0.0 | 1.97 Output | 0.00033069 | 0.00033069 | 0.00033069 | 0.0 | 0.00 Modify | 0.0016854 | 0.0016854 | 0.0016854 | 0.0 | 0.01 Other | | 0.8161 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43488 ave 43488 max 43488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43488 Ave neighs/atom = 374.897 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 : 859591 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 859591 -405.02043 -405.02043 -138.07264 577.68654 -373.24454 -618.65992 -405.02043 0 859600 -405.02129 -405.02129 -168.18381 -5.7472456 -272.47713 -226.32707 -405.02129 0 859700 -405.02168 -405.02168 2.859881 9.708873 6.7085484 -7.8377783 -405.02168 0 859800 -405.02168 -405.02168 1.3578349 2.5067984 3.0665438 -1.4998376 -405.02168 0 859900 -405.02168 -405.02168 2.2344446 2.0624234 4.5908159 0.050094549 -405.02168 0 860000 -405.02168 -405.02168 -1.0851779 -0.75836591 -1.095073 -1.4020948 -405.02168 0 860100 -405.02168 -405.02168 0.033480937 -0.11760478 -0.10399033 0.32203792 -405.02168 0 860200 -405.02168 -405.02168 0.00062026904 0.0062950071 -0.0020699091 -0.0023642909 -405.02168 0 860300 -405.02168 -405.02168 1.4541675e-07 6.1520998e-06 -9.9241719e-06 4.2083223e-06 -405.02168 0 860400 -405.02168 -405.02168 1.1011165e-08 2.4447105e-08 -9.2584812e-11 8.678974e-09 -405.02168 0 860459 -405.02168 -405.02168 5.6211696e-09 9.5846147e-09 1.325859e-09 5.9530352e-09 -405.02168 0 Loop time of 17.9175 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 = -405.020426769 -405.021680364 -405.021680364 Force two-norm initial, final = 0.808253 1.04933e-11 Force max component initial, final = 0.528266 8.18092e-12 Final line search alpha, max atom move = 1 8.18092e-12 Iterations, force evaluations = 868 1736 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.653 | 15.653 | 15.653 | 0.0 | 87.36 Neigh | 0.60606 | 0.60606 | 0.60606 | 0.0 | 3.38 Comm | 0.41522 | 0.41522 | 0.41522 | 0.0 | 2.32 Output | 0.00047684 | 0.00047684 | 0.00047684 | 0.0 | 0.00 Modify | 0.0020328 | 0.0020328 | 0.0020328 | 0.0 | 0.01 Other | | 1.241 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43508 ave 43508 max 43508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43508 Ave neighs/atom = 375.069 Neighbor list builds = 63 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 860459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 860459 -405.08992 -405.08992 -115.78275 675.31406 -429.9955 -592.66681 -405.08992 0 860500 -405.09117 -405.09117 10.72875 -9.1913417 8.2297164 33.147876 -405.09117 0 860600 -405.09122 -405.09122 4.4141492 4.5033915 4.7953995 3.9436565 -405.09122 0 860700 -405.09122 -405.09122 1.210805 -0.019549095 0.92803977 2.7239243 -405.09122 0 860800 -405.09122 -405.09122 -0.57425501 -1.7663057 0.34370502 -0.30016433 -405.09122 0 860900 -405.09122 -405.09122 0.53021421 0.6174959 0.26507893 0.7080678 -405.09122 0 861000 -405.09122 -405.09122 0.088961384 0.042644694 0.014884637 0.20935482 -405.09122 0 861100 -405.09122 -405.09122 0.0080980168 0.066878906 0.15167607 -0.19426093 -405.09122 0 861200 -405.09122 -405.09122 0.010473587 -0.0020491916 0.014395305 0.019074648 -405.09122 0 861300 -405.09122 -405.09122 0.0012733967 0.00013380244 0.0030746011 0.00061178654 -405.09122 0 861400 -405.09122 -405.09122 0.00063353437 0.00024750039 0.000461655 0.0011914477 -405.09122 0 861419 -405.09122 -405.09122 -0.00099661551 -0.00055616309 -0.0015769343 -0.00085674914 -405.09122 0 Loop time of 19.7782 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 = -405.089924984 -405.091224818 -405.091224818 Force two-norm initial, final = 0.867862 1.67633e-06 Force max component initial, final = 0.576579 1.34654e-06 Final line search alpha, max atom move = 1 1.34654e-06 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.283 | 17.283 | 17.283 | 0.0 | 87.38 Neigh | 0.64588 | 0.64588 | 0.64588 | 0.0 | 3.27 Comm | 0.56619 | 0.56619 | 0.56619 | 0.0 | 2.86 Output | 0.020901 | 0.020901 | 0.020901 | 0.0 | 0.11 Modify | 0.0021794 | 0.0021794 | 0.0021794 | 0.0 | 0.01 Other | | 1.26 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43532 ave 43532 max 43532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43532 Ave neighs/atom = 375.276 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 : 861419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 861419 -405.15282 -405.15282 -96.792281 701.25029 -473.98901 -517.63813 -405.15282 0 861500 -405.15391 -405.15391 -8.0466105 -0.44712792 -36.244007 12.551303 -405.15391 0 861600 -405.15393 -405.15393 -0.47949856 -4.0120772 1.6950266 0.87855495 -405.15393 0 861700 -405.15393 -405.15393 0.5323719 1.5649615 0.84125357 -0.80909938 -405.15393 0 861800 -405.15393 -405.15393 -1.555156 -0.40460541 0.7968991 -5.0577618 -405.15393 0 861900 -405.15393 -405.15393 0.15240169 0.1493813 -0.068125267 0.37594904 -405.15393 0 862000 -405.15393 -405.15393 0.034859712 -0.0028792643 0.34336571 -0.23590731 -405.15393 0 862100 -405.15393 -405.15393 0.013228076 -0.011724432 -0.040744382 0.092153042 -405.15393 0 862200 -405.15393 -405.15393 -0.012898405 -0.0044588308 0.03919337 -0.073429754 -405.15393 0 862300 -405.15393 -405.15393 -0.081493249 -0.12733091 -0.076687594 -0.040461245 -405.15393 0 862400 -405.15393 -405.15393 -0.0040314423 -0.02583795 -0.010650435 0.024394057 -405.15393 0 862497 -405.15393 -405.15393 0.00013729523 -0.0057472862 -0.0087868763 0.014946048 -405.15393 0 Loop time of 22.2966 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 = -405.152823296 -405.153929649 -405.153929649 Force two-norm initial, final = 0.861075 1.63026e-05 Force max component initial, final = 0.598658 1.27609e-05 Final line search alpha, max atom move = 1 1.27609e-05 Iterations, force evaluations = 1078 2156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.698 | 19.698 | 19.698 | 0.0 | 88.35 Neigh | 0.63977 | 0.63977 | 0.63977 | 0.0 | 2.87 Comm | 0.54133 | 0.54133 | 0.54133 | 0.0 | 2.43 Output | 0.00049114 | 0.00049114 | 0.00049114 | 0.0 | 0.00 Modify | 0.0024724 | 0.0024724 | 0.0024724 | 0.0 | 0.01 Other | | 1.414 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7236 ave 7236 max 7236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43532 ave 43532 max 43532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43532 Ave neighs/atom = 375.276 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 : 862497 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 862497 -405.19951 -405.19951 -84.4276 650.24376 -516.32609 -387.20047 -405.19951 0 862500 -405.19974 -405.19974 29.473927 98.106585 245.58883 -255.27363 -405.19974 0 862600 -405.20022 -405.20022 -0.72474376 4.0504191 -9.5466058 3.3219555 -405.20022 0 862700 -405.20022 -405.20022 1.0203036 -0.13048333 -0.78076604 3.9721601 -405.20022 0 862800 -405.20022 -405.20022 -0.11956659 0.61717177 -0.34242548 -0.63344606 -405.20022 0 862900 -405.20022 -405.20022 0.03887535 0.15743417 -0.13056829 0.089760171 -405.20022 0 863000 -405.20022 -405.20022 -0.0088901194 0.01971539 -0.12486229 0.078476537 -405.20022 0 863100 -405.20022 -405.20022 -0.024787027 -0.019670325 -0.040204535 -0.01448622 -405.20022 0 863200 -405.20022 -405.20022 0.0021054127 0.0066378294 -0.0030620171 0.0027404256 -405.20022 0 863300 -405.20022 -405.20022 -1.5789257e-07 3.4771444e-07 -5.8704021e-07 -2.3435194e-07 -405.20022 0 863400 -405.20022 -405.20022 2.2421761e-08 -9.70022e-09 3.8387366e-08 3.8578137e-08 -405.20022 0 863493 -405.20022 -405.20022 -7.0416186e-10 4.136608e-10 -2.3557697e-09 -1.703767e-10 -405.20022 0 Loop time of 20.3123 on 1 procs for 996 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.199507616 -405.200224058 -405.200224058 Force two-norm initial, final = 0.790755 3.38781e-12 Force max component initial, final = 0.555067 2.01138e-12 Final line search alpha, max atom move = 1 2.01138e-12 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.203 | 18.203 | 18.203 | 0.0 | 89.62 Neigh | 0.35295 | 0.35295 | 0.35295 | 0.0 | 1.74 Comm | 0.58731 | 0.58731 | 0.58731 | 0.0 | 2.89 Output | 0.00046611 | 0.00046611 | 0.00046611 | 0.0 | 0.00 Modify | 0.0023205 | 0.0023205 | 0.0023205 | 0.0 | 0.01 Other | | 1.166 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43550 ave 43550 max 43550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43550 Ave neighs/atom = 375.431 Neighbor list builds = 54 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 863493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 863493 -405.22063 -405.22063 -46.28093 571.16309 -527.10212 -182.90376 -405.22063 0 863500 -405.22089 -405.22089 -11.96505 -9.5719674 -9.7941009 -16.52908 -405.22089 0 863600 -405.22094 -405.22094 -7.6607138 -0.083685096 -6.3720335 -16.526423 -405.22094 0 863700 -405.22095 -405.22095 3.0634569 3.7925971 5.43114 -0.033366424 -405.22095 0 863800 -405.22095 -405.22095 -2.0198934 -0.80955586 -0.90127747 -4.348847 -405.22095 0 863900 -405.22095 -405.22095 0.4601422 -0.85936451 1.429241 0.8105501 -405.22095 0 864000 -405.22095 -405.22095 -0.58636174 -0.33305957 -0.53346396 -0.89256168 -405.22095 0 864100 -405.22095 -405.22095 0.66067951 0.55381603 0.12270658 1.3055159 -405.22095 0 864200 -405.22095 -405.22095 -0.0036486857 0.011214179 0.010408939 -0.032569174 -405.22095 0 864202 -405.22095 -405.22095 -0.0082868742 -0.03963093 0.021938852 -0.0071685447 -405.22095 0 Loop time of 14.961 on 1 procs for 709 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.220626883 -405.220948741 -405.220948741 Force two-norm initial, final = 0.683978 3.93019e-05 Force max component initial, final = 0.487526 3.38103e-05 Final line search alpha, max atom move = 1 3.38103e-05 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.992 | 12.992 | 12.992 | 0.0 | 86.84 Neigh | 0.64273 | 0.64273 | 0.64273 | 0.0 | 4.30 Comm | 0.36371 | 0.36371 | 0.36371 | 0.0 | 2.43 Output | 0.00038314 | 0.00038314 | 0.00038314 | 0.0 | 0.00 Modify | 0.0016599 | 0.0016599 | 0.0016599 | 0.0 | 0.01 Other | | 0.9604 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43563 ave 43563 max 43563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43563 Ave neighs/atom = 375.543 Neighbor list builds = 84 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 864202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864202 -405.2084 -405.2084 23.985113 458.74566 -503.14585 116.35554 -405.2084 0 864300 -405.20857 -405.20857 -1.2944827 5.5238559 -8.6017332 -0.8055708 -405.20857 0 864400 -405.20857 -405.20857 1.9474263 -0.27330377 2.6904573 3.4251255 -405.20857 0 864500 -405.20857 -405.20857 0.076900397 -0.31015888 0.019487568 0.52137251 -405.20857 0 864600 -405.20857 -405.20857 -0.21631036 -0.1620185 -0.84050516 0.35359256 -405.20857 0 864657 -405.20857 -405.20857 -0.058684566 -0.017656683 -0.082202678 -0.076194337 -405.20857 0 Loop time of 9.38082 on 1 procs for 455 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.208403374 -405.208569053 -405.208569053 Force two-norm initial, final = 0.590848 0.000114718 Force max component initial, final = 0.4294 7.01754e-05 Final line search alpha, max atom move = 1 7.01754e-05 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3412 | 8.3412 | 8.3412 | 0.0 | 88.92 Neigh | 0.2699 | 0.2699 | 0.2699 | 0.0 | 2.88 Comm | 0.1582 | 0.1582 | 0.1582 | 0.0 | 1.69 Output | 0.00018787 | 0.00018787 | 0.00018787 | 0.0 | 0.00 Modify | 0.021466 | 0.021466 | 0.021466 | 0.0 | 0.23 Other | | 0.5898 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43530 ave 43530 max 43530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43530 Ave neighs/atom = 375.259 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 : 864657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 864657 -405.15793 -405.15793 91.200644 303.62877 -466.03231 436.00547 -405.15793 0 864700 -405.1586 -405.1586 16.471672 33.724505 28.995479 -13.30497 -405.1586 0 864800 -405.15863 -405.15863 -3.6205071 -9.9450687 -6.3999963 5.4835437 -405.15863 0 864900 -405.15864 -405.15864 -2.477168 -1.747005 -1.1427631 -4.5417358 -405.15864 0 865000 -405.15864 -405.15864 0.34875613 0.32284714 0.21203203 0.51138922 -405.15864 0 865100 -405.15864 -405.15864 -0.11087664 -1.8518056 -0.24507867 1.7642544 -405.15864 0 865200 -405.15864 -405.15864 -0.4121262 -0.74834868 -0.41610962 -0.071920286 -405.15864 0 865300 -405.15864 -405.15864 -0.10157772 0.015739036 0.28973884 -0.61021103 -405.15864 0 865400 -405.15864 -405.15864 0.0014771243 -0.0037297511 0.006803862 0.0013572621 -405.15864 0 865500 -405.15864 -405.15864 3.9510778e-05 -2.0501265e-05 -5.9596754e-05 0.00019863035 -405.15864 0 865563 -405.15864 -405.15864 1.0271645e-07 -4.1552873e-06 4.4140326e-06 4.9404019e-08 -405.15864 0 Loop time of 19.2474 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 = -405.157926316 -405.158636815 -405.158636815 Force two-norm initial, final = 0.617236 5.19492e-09 Force max component initial, final = 0.397737 3.76831e-09 Final line search alpha, max atom move = 1 3.76831e-09 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.672 | 16.672 | 16.672 | 0.0 | 86.62 Neigh | 1.0762 | 1.0762 | 1.0762 | 0.0 | 5.59 Comm | 0.48481 | 0.48481 | 0.48481 | 0.0 | 2.52 Output | 0.00042748 | 0.00042748 | 0.00042748 | 0.0 | 0.00 Modify | 0.018385 | 0.018385 | 0.018385 | 0.0 | 0.10 Other | | 0.9953 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43506 ave 43506 max 43506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43506 Ave neighs/atom = 375.052 Neighbor list builds = 122 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 865563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 865563 -405.06915 -405.06915 196.80623 159.21926 -395.39319 826.59263 -405.06915 0 865600 -405.07106 -405.07106 48.369808 72.377044 50.001469 22.730911 -405.07106 0 865700 -405.07121 -405.07121 5.5349725 7.4541179 16.614805 -7.4640054 -405.07121 0 865800 -405.07122 -405.07122 -3.160691 -2.6283907 1.3382894 -8.1919718 -405.07122 0 865900 -405.07123 -405.07123 -2.315876 -5.2814115 -0.73612377 -0.93009277 -405.07123 0 866000 -405.07123 -405.07123 -0.71362252 -0.1722026 -1.8691963 -0.099468656 -405.07123 0 866100 -405.07123 -405.07123 1.2089616 2.3779169 0.47686556 0.77210236 -405.07123 0 866200 -405.07123 -405.07123 0.15829438 0.24367458 -0.051210989 0.28241955 -405.07123 0 866300 -405.07123 -405.07123 0.00035079635 0.0016465681 -0.00044650716 -0.00014767187 -405.07123 0 866370 -405.07123 -405.07123 0.00049691076 0.0013938048 0.00061613513 -0.00051920762 -405.07123 0 Loop time of 17.0909 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 = -405.069151959 -405.07122741 -405.07122741 Force two-norm initial, final = 0.826581 1.37795e-06 Force max component initial, final = 0.705506 1.18976e-06 Final line search alpha, max atom move = 1 1.18976e-06 Iterations, force evaluations = 807 1614 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.686 | 14.686 | 14.686 | 0.0 | 85.93 Neigh | 0.90791 | 0.90791 | 0.90791 | 0.0 | 5.31 Comm | 0.45587 | 0.45587 | 0.45587 | 0.0 | 2.67 Output | 0.00037384 | 0.00037384 | 0.00037384 | 0.0 | 0.00 Modify | 0.0018508 | 0.0018508 | 0.0018508 | 0.0 | 0.01 Other | | 1.039 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43482 ave 43482 max 43482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43482 Ave neighs/atom = 374.845 Neighbor list builds = 110 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 866370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 866370 -404.94669 -404.94669 219.58989 -59.173708 -363.8286 1081.772 -404.94669 0 866400 -404.95015 -404.95015 70.38125 121.07511 150.2328 -60.164166 -404.95015 0 866500 -404.95042 -404.95042 -1.3027085 -3.5960255 6.6827622 -6.9948621 -404.95042 0 866600 -404.95044 -404.95044 6.0737259 1.8308584 6.7225162 9.6678032 -404.95044 0 866700 -404.95044 -404.95044 -0.2757821 0.48143713 1.462028 -2.7708115 -404.95044 0 866800 -404.95044 -404.95044 -0.38606111 0.19735951 -2.4940062 1.1384634 -404.95044 0 866900 -404.95044 -404.95044 0.20375923 0.35023472 0.23751117 0.023531811 -404.95044 0 867000 -404.95044 -404.95044 -0.0010227241 -0.004525626 0.00086599137 0.00059146233 -404.95044 0 867100 -404.95044 -404.95044 -0.0035023948 -0.0023552686 0.018890564 -0.02704248 -404.95044 0 867178 -404.95044 -404.95044 0.00287132 0.0053034186 -0.016997759 0.020308301 -404.95044 0 Loop time of 17.4795 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 = -404.946686465 -404.95044249 -404.95044249 Force two-norm initial, final = 1.02616 2.60913e-05 Force max component initial, final = 0.923449 1.73327e-05 Final line search alpha, max atom move = 1 1.73327e-05 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.505 | 14.505 | 14.505 | 0.0 | 82.99 Neigh | 1.3952 | 1.3952 | 1.3952 | 0.0 | 7.98 Comm | 0.51686 | 0.51686 | 0.51686 | 0.0 | 2.96 Output | 0.00040483 | 0.00040483 | 0.00040483 | 0.0 | 0.00 Modify | 0.018115 | 0.018115 | 0.018115 | 0.0 | 0.10 Other | | 1.044 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43442 ave 43442 max 43442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43442 Ave neighs/atom = 374.5 Neighbor list builds = 151 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 867178 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 867178 -404.79847 -404.79847 296.76211 -205.66387 -294.12627 1390.0765 -404.79847 0 867200 -404.80351 -404.80351 -61.420767 -88.741109 -24.967044 -70.554147 -404.80351 0 867300 -404.80407 -404.80407 -6.5638364 -11.60435 -5.8136399 -2.2735187 -404.80407 0 867400 -404.80408 -404.80408 -0.30030325 1.271491 0.14743788 -2.3198386 -404.80408 0 867500 -404.80409 -404.80409 1.3337999 0.30802001 0.13338255 3.5599973 -404.80409 0 867600 -404.80409 -404.80409 -0.82804157 1.6737582 -1.973332 -2.1845509 -404.80409 0 867700 -404.80409 -404.80409 -0.31286552 0.1869987 -0.62650522 -0.49909003 -404.80409 0 867800 -404.80409 -404.80409 0.22153384 0.18977227 0.11487848 0.35995077 -404.80409 0 867900 -404.80409 -404.80409 0.023306872 0.046220376 0.030630375 -0.0069301365 -404.80409 0 868000 -404.80409 -404.80409 0.0052711478 0.037586221 0.031163104 -0.052935881 -404.80409 0 868100 -404.80409 -404.80409 0.0016251145 0.00053132158 0.0045310771 -0.00018705506 -404.80409 0 868200 -404.80409 -404.80409 0.0078012542 0.0088410543 0.0054328195 0.0091298887 -404.80409 0 868300 -404.80409 -404.80409 -3.2345539e-07 0.00011381043 -0.00010560928 -9.1715174e-06 -404.80409 0 868400 -404.80409 -404.80409 -7.3236754e-08 9.7983689e-08 -1.3055703e-07 -1.8713692e-07 -404.80409 0 868432 -404.80409 -404.80409 7.3507768e-08 1.6763723e-07 6.6595692e-08 -1.3709619e-08 -404.80409 0 Loop time of 26.4301 on 1 procs for 1254 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.798467694 -404.804087656 -404.804087656 Force two-norm initial, final = 1.28674 1.55471e-10 Force max component initial, final = 1.18684 1.43184e-10 Final line search alpha, max atom move = 1 1.43184e-10 Iterations, force evaluations = 1254 2508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.876 | 22.876 | 22.876 | 0.0 | 86.55 Neigh | 1.2456 | 1.2456 | 1.2456 | 0.0 | 4.71 Comm | 0.62552 | 0.62552 | 0.62552 | 0.0 | 2.37 Output | 0.00061226 | 0.00061226 | 0.00061226 | 0.0 | 0.00 Modify | 0.0028517 | 0.0028517 | 0.0028517 | 0.0 | 0.01 Other | | 1.679 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43446 ave 43446 max 43446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43446 Ave neighs/atom = 374.534 Neighbor list builds = 149 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 : 868432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 868432 -404.63501 -404.63501 342.524 -341.81999 -222.1248 1591.5168 -404.63501 0 868500 -404.64185 -404.64185 -13.107669 40.568515 -45.193791 -34.69773 -404.64185 0 868600 -404.642 -404.642 -9.8852511 -19.646095 -8.3535321 -1.6561267 -404.642 0 868700 -404.64201 -404.64201 -1.8648755 -2.8449601 -1.3020026 -1.4476637 -404.64201 0 868800 -404.64201 -404.64201 1.3722545 3.054638 1.4480445 -0.38591893 -404.64201 0 868900 -404.64201 -404.64201 0.057476755 0.57799475 -0.53087338 0.1253089 -404.64201 0 869000 -404.64201 -404.64201 0.21549098 0.50361064 -0.10191582 0.24477813 -404.64201 0 869100 -404.64201 -404.64201 -0.054114958 0.11618355 -0.033563442 -0.24496498 -404.64201 0 869200 -404.64201 -404.64201 -0.0038237412 -0.011366888 0.0023773073 -0.0024816431 -404.64201 0 869298 -404.64201 -404.64201 -0.0035696772 0.013460054 -0.01981267 -0.0043564154 -404.64201 0 Loop time of 18.299 on 1 procs for 866 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.635013317 -404.642009536 -404.642009536 Force two-norm initial, final = 1.47019 2.11614e-05 Force max component initial, final = 1.35916 1.69249e-05 Final line search alpha, max atom move = 1 1.69249e-05 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.82 | 15.82 | 15.82 | 0.0 | 86.45 Neigh | 0.92811 | 0.92811 | 0.92811 | 0.0 | 5.07 Comm | 0.37862 | 0.37862 | 0.37862 | 0.0 | 2.07 Output | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.00 Modify | 0.0019553 | 0.0019553 | 0.0019553 | 0.0 | 0.01 Other | | 1.17 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43447 ave 43447 max 43447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43447 Ave neighs/atom = 374.543 Neighbor list builds = 116 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 : 869298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 869298 -404.46601 -404.46601 348.88944 -460.26055 -171.15375 1678.0826 -404.46601 0 869300 -404.46683 -404.46683 442.66272 583.08381 519.67877 225.22559 -404.46683 0 869400 -404.47348 -404.47348 29.350086 66.107139 29.469418 -7.5262998 -404.47348 0 869500 -404.47356 -404.47356 -10.542725 -25.77955 6.695885 -12.544508 -404.47356 0 869600 -404.47357 -404.47357 -0.28766227 -1.593039 -1.4667739 2.196826 -404.47357 0 869700 -404.47357 -404.47357 -0.62016824 -1.1969282 -0.91068501 0.24710846 -404.47357 0 869800 -404.47357 -404.47357 0.0055161588 -0.16065654 -0.13456992 0.31177494 -404.47357 0 869900 -404.47357 -404.47357 -0.16265203 -0.10269569 -0.20722006 -0.17804034 -404.47357 0 870000 -404.47357 -404.47357 0.007997898 -0.001285089 -0.0022670573 0.02754584 -404.47357 0 870100 -404.47357 -404.47357 -0.0043724566 -0.001547173 0.0050930235 -0.01666322 -404.47357 0 870200 -404.47357 -404.47357 -0.00082587241 -0.00044216295 -0.00043707728 -0.001598377 -404.47357 0 870300 -404.47357 -404.47357 1.1993461e-07 -6.1370626e-06 -7.6328482e-06 1.4129715e-05 -404.47357 0 870400 -404.47357 -404.47357 -3.7824286e-08 -4.7845125e-08 1.219943e-08 -7.7827163e-08 -404.47357 0 870435 -404.47357 -404.47357 1.6418512e-08 6.1553915e-08 2.5392038e-08 -3.7690415e-08 -404.47357 0 Loop time of 24.366 on 1 procs for 1137 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.466011492 -404.473569893 -404.473569893 Force two-norm initial, final = 1.56274 6.65882e-11 Force max component initial, final = 1.43349 5.26108e-11 Final line search alpha, max atom move = 1 5.26108e-11 Iterations, force evaluations = 1137 2274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.447 | 20.447 | 20.447 | 0.0 | 83.92 Neigh | 1.7175 | 1.7175 | 1.7175 | 0.0 | 7.05 Comm | 0.66272 | 0.66272 | 0.66272 | 0.0 | 2.72 Output | 0.00057507 | 0.00057507 | 0.00057507 | 0.0 | 0.00 Modify | 0.0025573 | 0.0025573 | 0.0025573 | 0.0 | 0.01 Other | | 1.535 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43415 ave 43415 max 43415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43415 Ave neighs/atom = 374.267 Neighbor list builds = 202 Dangerous builds = 127 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 870435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 870435 -404.30001 -404.30001 334.86138 -532.60007 -129.07563 1666.2598 -404.30001 0 870500 -404.30717 -404.30717 -15.514994 -19.128849 26.780632 -54.196765 -404.30717 0 870600 -404.30734 -404.30734 0.1660977 0.33473135 2.4251503 -2.2615886 -404.30734 0 870700 -404.30734 -404.30734 -0.5377762 0.66259999 -1.055154 -1.2207746 -404.30734 0 870800 -404.30734 -404.30734 0.75594296 0.85074512 -0.27156916 1.6886529 -404.30734 0 870900 -404.30734 -404.30734 -0.12270576 -0.23956581 0.11755213 -0.2461036 -404.30734 0 871000 -404.30734 -404.30734 -0.0097717041 0.083803609 -0.0080765513 -0.10504217 -404.30734 0 871064 -404.30734 -404.30734 0.0026102337 0.0040629636 0.0057970399 -0.0020293025 -404.30734 0 Loop time of 13.5125 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 = -404.300011988 -404.307339979 -404.307339979 Force two-norm initial, final = 1.56653 1.26422e-05 Force max component initial, final = 1.42382 4.95482e-06 Final line search alpha, max atom move = 1 4.95482e-06 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.294 | 11.294 | 11.294 | 0.0 | 83.58 Neigh | 0.9993 | 0.9993 | 0.9993 | 0.0 | 7.40 Comm | 0.42095 | 0.42095 | 0.42095 | 0.0 | 3.12 Output | 0.00032878 | 0.00032878 | 0.00032878 | 0.0 | 0.00 Modify | 0.0014493 | 0.0014493 | 0.0014493 | 0.0 | 0.01 Other | | 0.7962 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 Neighbor list builds = 109 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 : 871064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871064 -404.27091 -404.27091 67.958794 -0.054098102 -145.69097 349.62145 -404.27091 0 871100 -404.27123 -404.27123 4.378909 4.1199655 4.4344294 4.582332 -404.27123 0 871200 -404.27124 -404.27124 -1.1731149 1.8708682 -1.5186041 -3.8716087 -404.27124 0 871300 -404.27125 -404.27125 -0.036093352 -0.41402278 0.92269845 -0.61695573 -404.27125 0 871400 -404.27125 -404.27125 -0.59041118 -1.6919359 0.2310037 -0.31030131 -404.27125 0 871500 -404.27125 -404.27125 -0.010618455 -0.16384861 -0.046134168 0.17812741 -404.27125 0 871600 -404.27125 -404.27125 -0.02325984 -0.023968785 -0.026074646 -0.019736088 -404.27125 0 871667 -404.27125 -404.27125 2.4572825e-05 0.00071849441 -0.001152732 0.00050795604 -404.27125 0 Loop time of 12.3736 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 = -404.270913454 -404.271245662 -404.271245662 Force two-norm initial, final = 0.337496 1.29614e-06 Force max component initial, final = 0.298843 9.85455e-07 Final line search alpha, max atom move = 1 9.85455e-07 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.957 | 10.957 | 10.957 | 0.0 | 88.55 Neigh | 0.30348 | 0.30348 | 0.30348 | 0.0 | 2.45 Comm | 0.38386 | 0.38386 | 0.38386 | 0.0 | 3.10 Output | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.00 Modify | 0.02183 | 0.02183 | 0.02183 | 0.0 | 0.18 Other | | 0.7071 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7393 ave 7393 max 7393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43366 ave 43366 max 43366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43366 Ave neighs/atom = 373.845 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 : 871667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 871667 -404.10445 -404.10445 328.81852 -534.99986 -111.01611 1632.4715 -404.10445 0 871700 -404.11081 -404.11081 35.255349 103.90961 62.448702 -60.592261 -404.11081 0 871800 -404.11124 -404.11124 -27.617222 -20.477911 -14.647866 -47.725888 -404.11124 0 871900 -404.11126 -404.11126 3.7095593 10.141762 -3.3588277 4.3457438 -404.11126 0 872000 -404.11126 -404.11126 -0.51278844 -0.03362958 -0.14064425 -1.3640915 -404.11126 0 872100 -404.11126 -404.11126 0.068820933 -0.15915708 0.3164058 0.049214077 -404.11126 0 872200 -404.11126 -404.11126 -0.084538029 -0.042927897 -0.33919039 0.1285042 -404.11126 0 872300 -404.11126 -404.11126 -0.00094465082 -0.015965463 0.012760464 0.0003710466 -404.11126 0 872393 -404.11126 -404.11126 -1.4995823e-06 -5.3599389e-06 4.8992877e-06 -4.0380958e-06 -404.11126 0 Loop time of 16.0678 on 1 procs for 726 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.104454243 -404.111263576 -404.111263576 Force two-norm initial, final = 1.53617 9.75047e-09 Force max component initial, final = 1.3955 4.58433e-09 Final line search alpha, max atom move = 1 4.58433e-09 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.042 | 13.042 | 13.042 | 0.0 | 81.17 Neigh | 1.5106 | 1.5106 | 1.5106 | 0.0 | 9.40 Comm | 0.52346 | 0.52346 | 0.52346 | 0.0 | 3.26 Output | 0.016648 | 0.016648 | 0.016648 | 0.0 | 0.10 Modify | 0.017977 | 0.017977 | 0.017977 | 0.0 | 0.11 Other | | 0.9571 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7403 ave 7403 max 7403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 Neighbor list builds = 172 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 : 872393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 872393 -403.96166 -403.96166 292.07444 -520.28781 -84.834658 1481.3458 -403.96166 0 872400 -403.9658 -403.9658 373.4712 398.72122 809.82191 -88.12955 -403.9658 0 872500 -403.96716 -403.96716 21.116663 0.48472473 -0.8219555 63.68722 -403.96716 0 872600 -403.96719 -403.96719 -3.5227843 -6.3060155 -5.1254683 0.86313104 -403.96719 0 872700 -403.96719 -403.96719 -1.9807458 -3.0949074 -1.8574476 -0.98988243 -403.96719 0 872800 -403.96719 -403.96719 0.33306703 0.020219779 -0.0051917286 0.98417304 -403.96719 0 872900 -403.96719 -403.96719 0.01120582 -0.083629914 -0.077608509 0.19485588 -403.96719 0 873000 -403.96719 -403.96719 0.051221304 0.070359619 0.010587259 0.072717032 -403.96719 0 873100 -403.96719 -403.96719 0.018165286 0.01845436 0.01662394 0.019417557 -403.96719 0 873200 -403.96719 -403.96719 -0.0033444925 -0.004775144 -0.0057655426 0.00050720907 -403.96719 0 873281 -403.96719 -403.96719 9.1284965e-07 7.8551347e-06 3.5199848e-05 -4.0316434e-05 -403.96719 0 Loop time of 19.3784 on 1 procs for 888 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.961657054 -403.967193639 -403.967193639 Force two-norm initial, final = 1.40194 4.9411e-08 Force max component initial, final = 1.26669 3.44697e-08 Final line search alpha, max atom move = 1 3.44697e-08 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.118 | 16.118 | 16.118 | 0.0 | 83.17 Neigh | 1.4406 | 1.4406 | 1.4406 | 0.0 | 7.43 Comm | 0.58287 | 0.58287 | 0.58287 | 0.0 | 3.01 Output | 0.00046015 | 0.00046015 | 0.00046015 | 0.0 | 0.00 Modify | 0.0020237 | 0.0020237 | 0.0020237 | 0.0 | 0.01 Other | | 1.235 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7422 ave 7422 max 7422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 Neighbor list builds = 182 Dangerous builds = 116 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 873281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873281 -403.83897 -403.83897 252.28596 -474.56682 -58.54996 1289.9747 -403.83897 0 873300 -403.84262 -403.84262 -35.370368 -70.73125 8.6785022 -44.058355 -403.84262 0 873400 -403.84307 -403.84307 17.389294 26.710023 14.180573 11.277286 -403.84307 0 873500 -403.84308 -403.84308 1.3996479 -1.3298203 -0.54231559 6.0710795 -403.84308 0 873600 -403.84308 -403.84308 0.77423124 0.7093706 1.1745528 0.43877028 -403.84308 0 873700 -403.84308 -403.84308 -0.34473786 0.20135106 -0.53821557 -0.69734907 -403.84308 0 873800 -403.84308 -403.84308 0.29571841 0.062743954 -0.026092968 0.85050426 -403.84308 0 873900 -403.84308 -403.84308 0.37222795 0.044108848 0.073772477 0.99880254 -403.84308 0 873994 -403.84308 -403.84308 0.0067291019 0.0031375301 0.037140922 -0.020091146 -403.84308 0 Loop time of 14.8845 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 = -403.838966464 -403.843084405 -403.843084405 Force two-norm initial, final = 1.22551 6.46225e-05 Force max component initial, final = 1.10336 3.17734e-05 Final line search alpha, max atom move = 1 3.17734e-05 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.018 | 13.018 | 13.018 | 0.0 | 87.46 Neigh | 0.55655 | 0.55655 | 0.55655 | 0.0 | 3.74 Comm | 0.32783 | 0.32783 | 0.32783 | 0.0 | 2.20 Output | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.00 Modify | 0.0015578 | 0.0015578 | 0.0015578 | 0.0 | 0.01 Other | | 0.9804 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7423 ave 7423 max 7423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 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 : 873994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 873994 -403.73891 -403.73891 200.34715 -396.07886 -48.867476 1045.9878 -403.73891 0 874000 -403.74078 -403.74078 -90.780534 -211.181 -14.690112 -46.470487 -403.74078 0 874100 -403.74163 -403.74163 -0.38171661 -4.2339153 0.44477802 2.6439874 -403.74163 0 874200 -403.74164 -403.74164 1.334228 3.6978227 -1.1852178 1.4900792 -403.74164 0 874300 -403.74164 -403.74164 0.10043079 -0.27532602 1.0078889 -0.43127045 -403.74164 0 874400 -403.74164 -403.74164 1.943774 -0.1629509 3.0388117 2.955461 -403.74164 0 874500 -403.74164 -403.74164 -0.016962767 -0.021055703 -0.015652315 -0.014180285 -403.74164 0 874600 -403.74164 -403.74164 0.00018527784 -0.0004691887 9.3817384e-06 0.0010156405 -403.74164 0 874700 -403.74164 -403.74164 -3.4729331e-06 -4.2762961e-06 -3.9454946e-06 -2.1970086e-06 -403.74164 0 874800 -403.74164 -403.74164 1.6616671e-08 5.5329728e-08 1.2239213e-08 -1.7718929e-08 -403.74164 0 874802 -403.74164 -403.74164 4.855873e-09 1.8032431e-09 3.9738251e-09 8.7905507e-09 -403.74164 0 Loop time of 16.8644 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 = -403.738905199 -403.741644668 -403.741644668 Force two-norm initial, final = 0.997566 1.33627e-11 Force max component initial, final = 0.894886 7.52004e-12 Final line search alpha, max atom move = 1 7.52004e-12 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.451 | 14.451 | 14.451 | 0.0 | 85.69 Neigh | 0.65865 | 0.65865 | 0.65865 | 0.0 | 3.91 Comm | 0.52029 | 0.52029 | 0.52029 | 0.0 | 3.09 Output | 0.00042152 | 0.00042152 | 0.00042152 | 0.0 | 0.00 Modify | 0.001811 | 0.001811 | 0.001811 | 0.0 | 0.01 Other | | 1.232 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7424 ave 7424 max 7424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 74 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 : 874802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 874802 -403.66317 -403.66317 147.42768 -308.35925 -35.661118 786.3034 -403.66317 0 874900 -403.66471 -403.66471 -9.0363426 -11.104845 -35.826213 19.82203 -403.66471 0 875000 -403.66472 -403.66472 -1.360779 -3.3312708 -2.3597077 1.6086415 -403.66472 0 875100 -403.66473 -403.66473 -1.9380012 -1.5434013 -2.5872433 -1.683359 -403.66473 0 875200 -403.66473 -403.66473 0.060327867 0.14676338 -0.079780095 0.11400031 -403.66473 0 875300 -403.66473 -403.66473 -0.0075550141 -0.0040669065 0.005296337 -0.023894473 -403.66473 0 875400 -403.66473 -403.66473 -2.024939e-06 -2.3025506e-06 -7.0559172e-06 3.2836509e-06 -403.66473 0 875500 -403.66473 -403.66473 -1.2995239e-07 1.0463917e-06 9.4657802e-07 -2.3828269e-06 -403.66473 0 875600 -403.66473 -403.66473 -3.6402539e-09 -8.158954e-09 -4.9413442e-09 2.1795366e-09 -403.66473 0 875647 -403.66473 -403.66473 -9.0916852e-09 -1.4845849e-08 -6.7896175e-09 -5.6395893e-09 -403.66473 0 Loop time of 17.8647 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 = -403.663172935 -403.664725601 -403.664725601 Force two-norm initial, final = 0.753463 1.50026e-11 Force max component initial, final = 0.672851 1.2707e-11 Final line search alpha, max atom move = 1 1.2707e-11 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.33 | 15.33 | 15.33 | 0.0 | 85.81 Neigh | 0.96191 | 0.96191 | 0.96191 | 0.0 | 5.38 Comm | 0.36348 | 0.36348 | 0.36348 | 0.0 | 2.03 Output | 0.00040007 | 0.00040007 | 0.00040007 | 0.0 | 0.00 Modify | 0.0019307 | 0.0019307 | 0.0019307 | 0.0 | 0.01 Other | | 1.207 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 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 : 875647 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 875647 -403.61289 -403.61289 104.22908 -201.6311 -18.893956 533.2123 -403.61289 0 875700 -403.61357 -403.61357 -2.4603543 -6.7287365 -11.026921 10.374594 -403.61357 0 875800 -403.61359 -403.61359 -9.971844 -14.297297 -3.4011602 -12.217074 -403.61359 0 875900 -403.61359 -403.61359 -0.085997563 -2.8305308 -0.074286538 2.6468246 -403.61359 0 876000 -403.61359 -403.61359 0.40141914 1.114418 0.82295532 -0.73311586 -403.61359 0 876100 -403.61359 -403.61359 0.0021650266 0.042570229 0.016976421 -0.05305157 -403.61359 0 876200 -403.61359 -403.61359 0.00026192202 -0.0044077229 0.0014686221 0.0037248669 -403.61359 0 876300 -403.61359 -403.61359 -0.00015515367 -8.4561372e-06 -0.00041083584 -4.6169018e-05 -403.61359 0 876389 -403.61359 -403.61359 1.4901006e-07 1.7020106e-06 1.6903072e-06 -2.9452877e-06 -403.61359 0 Loop time of 15.4831 on 1 procs for 742 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.612885587 -403.613588592 -403.613588592 Force two-norm initial, final = 0.50796 5.65956e-09 Force max component initial, final = 0.456345 2.5206e-09 Final line search alpha, max atom move = 1 2.5206e-09 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.39 | 13.39 | 13.39 | 0.0 | 86.48 Neigh | 0.73611 | 0.73611 | 0.73611 | 0.0 | 4.75 Comm | 0.42428 | 0.42428 | 0.42428 | 0.0 | 2.74 Output | 0.00033903 | 0.00033903 | 0.00033903 | 0.0 | 0.00 Modify | 0.001698 | 0.001698 | 0.001698 | 0.0 | 0.01 Other | | 0.9302 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 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 : 876389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876389 -403.58883 -403.58883 59.489471 -84.899018 -8.2029135 271.57034 -403.58883 0 876400 -403.58897 -403.58897 31.488298 30.83499 42.290927 21.338976 -403.58897 0 876500 -403.58901 -403.58901 2.6597068 4.6257123 5.2413097 -1.8879017 -403.58901 0 876600 -403.58901 -403.58901 -0.72843978 -0.8418791 -0.51840446 -0.82503577 -403.58901 0 876700 -403.58901 -403.58901 0.088872045 -0.49844138 0.064697026 0.70036049 -403.58901 0 876800 -403.58901 -403.58901 -0.11136351 -0.11332457 -0.1218899 -0.098876074 -403.58901 0 876900 -403.58901 -403.58901 0.031581746 0.054578724 0.055890228 -0.015723715 -403.58901 0 876916 -403.58901 -403.58901 0.064965771 0.040505914 0.075932527 0.078458874 -403.58901 0 Loop time of 10.9268 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 = -403.588830684 -403.589008662 -403.589008662 Force two-norm initial, final = 0.253381 0.000116698 Force max component initial, final = 0.232445 6.71544e-05 Final line search alpha, max atom move = 1 6.71544e-05 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4628 | 9.4628 | 9.4628 | 0.0 | 86.60 Neigh | 0.36602 | 0.36602 | 0.36602 | 0.0 | 3.35 Comm | 0.36614 | 0.36614 | 0.36614 | 0.0 | 3.35 Output | 0.00030971 | 0.00030971 | 0.00030971 | 0.0 | 0.00 Modify | 0.0011892 | 0.0011892 | 0.0011892 | 0.0 | 0.01 Other | | 0.7304 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 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 : 876916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 876916 -403.59135 -403.59135 11.19129 27.472883 9.73497 -3.6339826 -403.59135 0 877000 -403.59137 -403.59137 -1.9244114 -2.4657046 -1.1054511 -2.2020785 -403.59137 0 877100 -403.59137 -403.59137 0.0011336617 -0.020027293 0.033624221 -0.010195943 -403.59137 0 877200 -403.59137 -403.59137 0.061615989 0.012471358 0.60911991 -0.43674331 -403.59137 0 877300 -403.59137 -403.59137 0.10650949 0.13505746 0.12034971 0.064121301 -403.59137 0 877400 -403.59137 -403.59137 0.084410353 0.16322583 0.033872933 0.056132298 -403.59137 0 877500 -403.59137 -403.59137 0.0087926795 0.0069806188 0.0072962999 0.01210112 -403.59137 0 877600 -403.59137 -403.59137 -1.9107488e-05 2.2812873e-05 -9.7175494e-05 1.7040157e-05 -403.59137 0 877700 -403.59137 -403.59137 -1.4190287e-07 -9.7332464e-08 1.1084685e-07 -4.3922301e-07 -403.59137 0 877739 -403.59137 -403.59137 -2.12523e-09 2.1180006e-09 -3.9968327e-09 -4.4968578e-09 -403.59137 0 Loop time of 16.5434 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 = -403.591354756 -403.591367693 -403.591367693 Force two-norm initial, final = 0.0324945 7.67645e-12 Force max component initial, final = 0.0235163 3.84926e-12 Final line search alpha, max atom move = 1 3.84926e-12 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.046 | 15.046 | 15.046 | 0.0 | 90.95 Neigh | 0.073891 | 0.073891 | 0.073891 | 0.0 | 0.45 Comm | 0.36334 | 0.36334 | 0.36334 | 0.0 | 2.20 Output | 0.016725 | 0.016725 | 0.016725 | 0.0 | 0.10 Modify | 0.001852 | 0.001852 | 0.001852 | 0.0 | 0.01 Other | | 1.042 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7424 ave 7424 max 7424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43288 ave 43288 max 43288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43288 Ave neighs/atom = 373.172 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 : 877739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 877739 -403.62064 -403.62064 -59.014058 114.48095 11.819441 -303.34256 -403.62064 0 877800 -403.62088 -403.62088 -2.7013487 -3.853601 -15.066642 10.816197 -403.62088 0 877900 -403.62089 -403.62089 -1.3533433 -2.8067087 0.14799414 -1.4013154 -403.62089 0 878000 -403.62089 -403.62089 -1.8825437 -4.5777244 -2.3200369 1.2501303 -403.62089 0 878100 -403.62089 -403.62089 -0.17629579 0.18028806 0.49607658 -1.205252 -403.62089 0 878200 -403.62089 -403.62089 0.21738049 0.18433485 0.50258404 -0.034777413 -403.62089 0 878300 -403.62089 -403.62089 0.054349316 -0.117234 0.19000195 0.09028 -403.62089 0 878400 -403.62089 -403.62089 -0.21694496 -0.20911973 -0.41776066 -0.023954488 -403.62089 0 878500 -403.62089 -403.62089 4.5443138e-05 0.0001800958 0.00023062013 -0.00027438651 -403.62089 0 878514 -403.62089 -403.62089 2.9969672e-05 -0.00018448498 -0.00030978844 0.00058418244 -403.62089 0 Loop time of 16.1689 on 1 procs for 775 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.620640345 -403.620891271 -403.620891271 Force two-norm initial, final = 0.289482 7.96498e-07 Force max component initial, final = 0.259657 5.00063e-07 Final line search alpha, max atom move = 1 5.00063e-07 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.089 | 14.089 | 14.089 | 0.0 | 87.14 Neigh | 0.57323 | 0.57323 | 0.57323 | 0.0 | 3.55 Comm | 0.37021 | 0.37021 | 0.37021 | 0.0 | 2.29 Output | 0.00042701 | 0.00042701 | 0.00042701 | 0.0 | 0.00 Modify | 0.0018148 | 0.0018148 | 0.0018148 | 0.0 | 0.01 Other | | 1.134 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7444 ave 7444 max 7444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43296 ave 43296 max 43296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43296 Ave neighs/atom = 373.241 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 : 878514 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878514 -403.67626 -403.67626 -114.86612 212.91021 13.020607 -570.52917 -403.67626 0 878600 -403.67707 -403.67707 1.5112633 4.8646136 -5.3306083 4.9997844 -403.67707 0 878700 -403.67709 -403.67709 -0.16405919 -0.50329886 0.17423753 -0.16311625 -403.67709 0 878800 -403.67709 -403.67709 0.65264569 1.9510744 -1.1232999 1.1301625 -403.67709 0 878900 -403.67709 -403.67709 -0.13843532 -0.26231496 -0.02184381 -0.1311472 -403.67709 0 878959 -403.67709 -403.67709 -0.00488141 -0.0072764703 -0.0030748512 -0.0042929085 -403.67709 0 Loop time of 9.45435 on 1 procs for 445 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.676255887 -403.677086576 -403.677086576 Force two-norm initial, final = 0.54248 1.1375e-05 Force max component initial, final = 0.488336 6.22698e-06 Final line search alpha, max atom move = 1 6.22698e-06 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9525 | 7.9525 | 7.9525 | 0.0 | 84.12 Neigh | 0.5323 | 0.5323 | 0.5323 | 0.0 | 5.63 Comm | 0.33746 | 0.33746 | 0.33746 | 0.0 | 3.57 Output | 0.00019312 | 0.00019312 | 0.00019312 | 0.0 | 0.00 Modify | 0.021336 | 0.021336 | 0.021336 | 0.0 | 0.23 Other | | 0.6105 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43316 ave 43316 max 43316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43316 Ave neighs/atom = 373.414 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 : 878959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 878959 -403.75735 -403.75735 -164.77311 308.2325 26.286053 -828.83787 -403.75735 0 879000 -403.75899 -403.75899 5.7698649 -61.030907 28.27912 50.061382 -403.75899 0 879100 -403.75909 -403.75909 2.510511 4.6546608 9.9371535 -7.0602813 -403.75909 0 879200 -403.75909 -403.75909 0.56461083 2.4069571 0.074354859 -0.78747948 -403.75909 0 879300 -403.75909 -403.75909 0.076715085 1.5562576 -1.2980983 -0.028014111 -403.75909 0 879400 -403.75909 -403.75909 -0.0711064 -0.12017903 -0.047914243 -0.04522593 -403.75909 0 879500 -403.75909 -403.75909 0.038386734 0.013609168 0.023763232 0.077787803 -403.75909 0 879600 -403.75909 -403.75909 0.026314148 0.010361422 0.016028879 0.052552144 -403.75909 0 879700 -403.75909 -403.75909 0.039474892 0.0017335979 -0.12280618 0.23949726 -403.75909 0 879800 -403.75909 -403.75909 0.0035453896 -0.00058496942 0.0063449278 0.0048762105 -403.75909 0 879900 -403.75909 -403.75909 6.8829495e-05 0.0005397391 0.00035015809 -0.00068340871 -403.75909 0 880000 -403.75909 -403.75909 -2.3965967e-05 -4.171677e-05 -5.2733955e-05 2.2552823e-05 -403.75909 0 880100 -403.75909 -403.75909 -6.9275552e-08 -1.7702106e-07 -1.4523464e-07 1.1442904e-07 -403.75909 0 880200 -403.75909 -403.75909 -1.8063869e-08 -2.1012456e-08 -8.719037e-09 -2.4460114e-08 -403.75909 0 880258 -403.75909 -403.75909 2.9052306e-09 3.3658062e-09 1.8882248e-09 3.4616608e-09 -403.75909 0 Loop time of 26.9271 on 1 procs for 1299 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.757348523 -403.759092675 -403.759092675 Force two-norm initial, final = 0.787185 4.9328e-12 Force max component initial, final = 0.709348 2.9628e-12 Final line search alpha, max atom move = 1 2.9628e-12 Iterations, force evaluations = 1299 2598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.635 | 23.635 | 23.635 | 0.0 | 87.77 Neigh | 0.74098 | 0.74098 | 0.74098 | 0.0 | 2.75 Comm | 0.6689 | 0.6689 | 0.6689 | 0.0 | 2.48 Output | 0.037377 | 0.037377 | 0.037377 | 0.0 | 0.14 Modify | 0.0029299 | 0.0029299 | 0.0029299 | 0.0 | 0.01 Other | | 1.842 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7441 ave 7441 max 7441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43308 ave 43308 max 43308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43308 Ave neighs/atom = 373.345 Neighbor list builds = 86 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 880258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880258 -403.86237 -403.86237 -209.74679 387.95444 45.432484 -1062.6273 -403.86237 0 880300 -403.86512 -403.86512 -6.2476784 -11.112578 -2.5464222 -5.0840352 -403.86512 0 880400 -403.86529 -403.86529 -1.9331499 -8.7175024 -15.637069 18.555122 -403.86529 0 880500 -403.86529 -403.86529 3.33748 -5.7365471 5.5249473 10.22404 -403.86529 0 880600 -403.8653 -403.8653 0.75975728 -1.7074454 -0.60782457 4.5945418 -403.8653 0 880700 -403.8653 -403.8653 -0.0051538133 1.0550472 -0.77779971 -0.29270888 -403.8653 0 880800 -403.8653 -403.8653 -0.25948344 -0.66138261 0.27020409 -0.3872718 -403.8653 0 880866 -403.8653 -403.8653 0.018287403 0.020069672 0.014602145 0.020190392 -403.8653 0 Loop time of 13.1237 on 1 procs for 608 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.862370637 -403.865297107 -403.865297107 Force two-norm initial, final = 1.00755 4.25129e-05 Force max component initial, final = 0.90928 1.72783e-05 Final line search alpha, max atom move = 1 1.72783e-05 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.967 | 10.967 | 10.967 | 0.0 | 83.56 Neigh | 0.86687 | 0.86687 | 0.86687 | 0.0 | 6.61 Comm | 0.35895 | 0.35895 | 0.35895 | 0.0 | 2.74 Output | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.00 Modify | 0.017676 | 0.017676 | 0.017676 | 0.0 | 0.13 Other | | 0.9133 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7440 ave 7440 max 7440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43296 ave 43296 max 43296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43296 Ave neighs/atom = 373.241 Neighbor list builds = 96 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 880866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 880866 -403.98971 -403.98971 -253.89957 443.87694 59.131389 -1264.707 -403.98971 0 880900 -403.99353 -403.99353 -64.075978 -121.62247 74.246076 -144.85155 -403.99353 0 881000 -403.99392 -403.99392 3.7163519 2.3590361 7.1103668 1.6796528 -403.99392 0 881100 -403.99393 -403.99393 2.8299496 3.7631067 2.7507597 1.9759826 -403.99393 0 881200 -403.99394 -403.99394 -2.238586 0.39174998 -4.796108 -2.3113999 -403.99394 0 881300 -403.99394 -403.99394 -0.28743922 -0.26340033 -2.1215514 1.522634 -403.99394 0 881400 -403.99394 -403.99394 -0.054343294 0.10367937 -0.17837012 -0.088339132 -403.99394 0 881500 -403.99394 -403.99394 -0.053182171 -0.015338901 -0.040197994 -0.10400962 -403.99394 0 881600 -403.99394 -403.99394 0.10265409 0.16442999 0.081914582 0.061617709 -403.99394 0 881700 -403.99394 -403.99394 -0.0024036431 -0.00096626423 -0.00034874824 -0.005895917 -403.99394 0 881800 -403.99394 -403.99394 0.0034652891 0.0023400806 0.0033680099 0.0046877769 -403.99394 0 881900 -403.99394 -403.99394 -0.0023577855 -0.0035255889 -0.0036199682 7.2200667e-05 -403.99394 0 882000 -403.99394 -403.99394 1.5468109e-05 1.1097007e-05 1.1234299e-05 2.4073021e-05 -403.99394 0 882100 -403.99394 -403.99394 -3.6677958e-08 -7.0712386e-08 -1.2168361e-08 -2.7153125e-08 -403.99394 0 882183 -403.99394 -403.99394 -1.6474365e-08 2.0593348e-08 -2.3809184e-08 -4.6207258e-08 -403.99394 0 Loop time of 27.4367 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 = -403.989706261 -403.993937098 -403.993937098 Force two-norm initial, final = 1.19472 4.81201e-11 Force max component initial, final = 1.08196 3.95349e-11 Final line search alpha, max atom move = 1 3.95349e-11 Iterations, force evaluations = 1317 2634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.993 | 23.993 | 23.993 | 0.0 | 87.45 Neigh | 0.96083 | 0.96083 | 0.96083 | 0.0 | 3.50 Comm | 0.62793 | 0.62793 | 0.62793 | 0.0 | 2.29 Output | 0.0006609 | 0.0006609 | 0.0006609 | 0.0 | 0.00 Modify | 0.0030086 | 0.0030086 | 0.0030086 | 0.0 | 0.01 Other | | 1.851 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7421 ave 7421 max 7421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43264 ave 43264 max 43264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43264 Ave neighs/atom = 372.966 Neighbor list builds = 117 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 : 882183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 882183 -404.13639 -404.13639 -300.29099 464.64434 81.369405 -1446.8867 -404.13639 0 882200 -404.14099 -404.14099 -87.872027 -399.834 105.25171 30.966214 -404.14099 0 882300 -404.14185 -404.14185 67.208166 62.039947 94.338869 45.245682 -404.14185 0 882400 -404.14196 -404.14196 4.9900901 10.248523 -13.268437 17.990185 -404.14196 0 882500 -404.14197 -404.14197 -0.61326544 0.92273803 0.21193383 -2.9744682 -404.14197 0 882600 -404.14197 -404.14197 -2.6055649 -2.5066358 -1.4535458 -3.8565132 -404.14197 0 882700 -404.14197 -404.14197 -0.70453055 -0.09593571 -0.38997433 -1.6276816 -404.14197 0 882800 -404.14197 -404.14197 -0.047550622 0.25772665 -0.6115236 0.21114508 -404.14197 0 882900 -404.14197 -404.14197 0.039453696 0.16738422 0.10606911 -0.15509225 -404.14197 0 883000 -404.14197 -404.14197 0.11611318 0.11409418 0.097931765 0.13631361 -404.14197 0 883100 -404.14197 -404.14197 0.017022293 0.030497625 0.0039996923 0.016569563 -404.14197 0 883200 -404.14197 -404.14197 0.0063938799 0.013560768 -0.00017378365 0.0057946557 -404.14197 0 883300 -404.14197 -404.14197 8.4742974e-06 1.0081362e-05 8.1182854e-06 7.2232445e-06 -404.14197 0 883400 -404.14197 -404.14197 -1.5992951e-09 -1.78217e-08 -6.9256366e-09 1.9949452e-08 -404.14197 0 883470 -404.14197 -404.14197 9.5882263e-09 -9.2506266e-09 5.9960609e-09 3.2019245e-08 -404.14197 0 Loop time of 27.7974 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 = -404.13639454 -404.141972796 -404.141972796 Force two-norm initial, final = 1.35551 3.00122e-11 Force max component initial, final = 1.23749 2.73893e-11 Final line search alpha, max atom move = 1 2.73893e-11 Iterations, force evaluations = 1287 2574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.424 | 23.424 | 23.424 | 0.0 | 84.27 Neigh | 1.8161 | 1.8161 | 1.8161 | 0.0 | 6.53 Comm | 0.74975 | 0.74975 | 0.74975 | 0.0 | 2.70 Output | 0.00063753 | 0.00063753 | 0.00063753 | 0.0 | 0.00 Modify | 0.0029531 | 0.0029531 | 0.0029531 | 0.0 | 0.01 Other | | 1.804 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7403 ave 7403 max 7403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43260 ave 43260 max 43260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43260 Ave neighs/atom = 372.931 Neighbor list builds = 220 Dangerous builds = 148 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 883470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 883470 -404.29845 -404.29845 -313.39173 485.98011 117.39301 -1543.5483 -404.29845 0 883500 -404.30435 -404.30435 87.379694 168.77091 77.479758 15.888411 -404.30435 0 883600 -404.30497 -404.30497 31.284406 60.048548 60.772568 -26.967897 -404.30497 0 883700 -404.30509 -404.30509 2.4744287 6.8732913 -2.1709112 2.720906 -404.30509 0 883800 -404.3051 -404.3051 -0.943012 -2.2944308 -1.0744354 0.53983023 -404.3051 0 883900 -404.3051 -404.3051 0.080304707 -0.79328292 0.93469942 0.099497625 -404.3051 0 884000 -404.3051 -404.3051 0.00099208109 -0.74978187 0.33525144 0.41750668 -404.3051 0 884100 -404.3051 -404.3051 0.024335409 -0.26324062 0.15471688 0.18152997 -404.3051 0 884200 -404.3051 -404.3051 -0.024322904 -0.020272357 -0.019905457 -0.032790899 -404.3051 0 884206 -404.3051 -404.3051 0.016647458 0.0097834009 0.0091619099 0.030997063 -404.3051 0 Loop time of 16.5579 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 = energy tolerance Energy initial, next-to-last, final = -404.298449641 -404.305096023 -404.305096023 Force two-norm initial, final = 1.44743 3.09519e-05 Force max component initial, final = 1.31978 2.65083e-05 Final line search alpha, max atom move = 1 2.65083e-05 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.607 | 13.607 | 13.607 | 0.0 | 82.18 Neigh | 1.5498 | 1.5498 | 1.5498 | 0.0 | 9.36 Comm | 0.52208 | 0.52208 | 0.52208 | 0.0 | 3.15 Output | 0.000386 | 0.000386 | 0.000386 | 0.0 | 0.00 Modify | 0.022112 | 0.022112 | 0.022112 | 0.0 | 0.13 Other | | 0.857 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7403 ave 7403 max 7403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43288 ave 43288 max 43288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43288 Ave neighs/atom = 373.172 Neighbor list builds = 192 Dangerous builds = 123 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 884206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 884206 -404.4703 -404.4703 -321.83257 474.60361 158.51879 -1598.6201 -404.4703 0 884300 -404.47754 -404.47754 17.183989 36.734778 15.371159 -0.55396856 -404.47754 0 884400 -404.47766 -404.47766 12.367295 14.123619 5.6882741 17.289992 -404.47766 0 884500 -404.47767 -404.47767 -0.1018877 0.67578477 -1.0414062 0.059958307 -404.47767 0 884600 -404.47767 -404.47767 0.93225532 5.779578 -3.4263833 0.44357116 -404.47767 0 884700 -404.47767 -404.47767 0.080952423 0.043042507 0.40627332 -0.20645856 -404.47767 0 884800 -404.47767 -404.47767 -0.23231964 0.051069088 -0.043626097 -0.70440191 -404.47767 0 884900 -404.47767 -404.47767 -0.01577492 0.0075278246 0.0066206232 -0.061473208 -404.47767 0 885000 -404.47767 -404.47767 -0.016448128 -0.0017934746 -0.030554438 -0.016996471 -404.47767 0 885100 -404.47767 -404.47767 1.7365377e-08 1.1650173e-06 -1.0137898e-06 -9.9131393e-08 -404.47767 0 885105 -404.47767 -404.47767 1.1764592e-07 -7.6351685e-07 8.8168343e-07 2.3477117e-07 -404.47767 0 Loop time of 19.1896 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 = -404.470296553 -404.477670329 -404.477670329 Force two-norm initial, final = 1.49578 1.07137e-09 Force max component initial, final = 1.36642 7.53409e-10 Final line search alpha, max atom move = 1 7.53409e-10 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.394 | 16.394 | 16.394 | 0.0 | 85.43 Neigh | 0.86633 | 0.86633 | 0.86633 | 0.0 | 4.51 Comm | 0.73144 | 0.73144 | 0.73144 | 0.0 | 3.81 Output | 0.00044203 | 0.00044203 | 0.00044203 | 0.0 | 0.00 Modify | 0.0020244 | 0.0020244 | 0.0020244 | 0.0 | 0.01 Other | | 1.195 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7403 ave 7403 max 7403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43312 ave 43312 max 43312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43312 Ave neighs/atom = 373.379 Neighbor list builds = 120 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 : 885105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885105 -404.64487 -404.64487 -326.11919 419.56184 204.75735 -1602.6768 -404.64487 0 885200 -404.65232 -404.65232 22.835793 12.562432 28.297524 27.647423 -404.65232 0 885300 -404.65242 -404.65242 0.66193312 5.5665189 -2.8328218 -0.74789779 -404.65242 0 885400 -404.65242 -404.65242 -0.32876933 1.2491792 -0.21379547 -2.0216917 -404.65242 0 885500 -404.65242 -404.65242 -1.179679 -1.2538999 -1.0636401 -1.221497 -404.65242 0 885600 -404.65242 -404.65242 -0.052335624 -0.2701548 -0.064008686 0.17715662 -404.65242 0 885700 -404.65242 -404.65242 0.19302261 0.19914595 0.12277819 0.2571437 -404.65242 0 885755 -404.65242 -404.65242 -0.080627297 -0.064522846 -0.019373988 -0.15798506 -404.65242 0 Loop time of 14.2063 on 1 procs for 650 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.644873821 -404.652424773 -404.652424773 Force two-norm initial, final = 1.49135 0.000152466 Force max component initial, final = 1.36945 0.000135026 Final line search alpha, max atom move = 1 0.000135026 Iterations, force evaluations = 650 1300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.914 | 11.914 | 11.914 | 0.0 | 83.87 Neigh | 1.0434 | 1.0434 | 1.0434 | 0.0 | 7.34 Comm | 0.3767 | 0.3767 | 0.3767 | 0.0 | 2.65 Output | 0.00030494 | 0.00030494 | 0.00030494 | 0.0 | 0.00 Modify | 0.017789 | 0.017789 | 0.017789 | 0.0 | 0.13 Other | | 0.8537 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7394 ave 7394 max 7394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43348 ave 43348 max 43348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43348 Ave neighs/atom = 373.69 Neighbor list builds = 118 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 : 885755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 885755 -404.81344 -404.81344 -311.33826 323.05484 261.75711 -1518.8267 -404.81344 0 885800 -404.82001 -404.82001 -35.715445 -78.291917 113.11323 -141.96765 -404.82001 0 885900 -404.82041 -404.82041 -10.098172 -14.700296 -1.0010493 -14.593171 -404.82041 0 886000 -404.82042 -404.82042 -7.3213076 -9.5073056 -8.0028722 -4.453745 -404.82042 0 886100 -404.82042 -404.82042 -0.6422037 -1.5450777 -0.45993319 0.078399777 -404.82042 0 886200 -404.82042 -404.82042 1.6093058 1.4636559 1.5910334 1.773228 -404.82042 0 886300 -404.82042 -404.82042 -0.19583194 -0.044702011 -0.5199138 -0.022880023 -404.82042 0 886400 -404.82042 -404.82042 -0.079705145 -0.048957789 0.085558924 -0.27571657 -404.82042 0 886500 -404.82042 -404.82042 0.50343638 0.70105032 0.82886923 -0.01961042 -404.82042 0 886600 -404.82042 -404.82042 0.21188508 -0.18217931 0.10317334 0.71466122 -404.82042 0 886700 -404.82042 -404.82042 0.036754217 0.044882836 0.042642808 0.022737006 -404.82042 0 886742 -404.82042 -404.82042 -0.016303839 -0.016862885 0.020576446 -0.052625079 -404.82042 0 Loop time of 20.6718 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 = -404.813440066 -404.820417261 -404.820417261 Force two-norm initial, final = 1.40828 6.09217e-05 Force max component initial, final = 1.29741 4.49638e-05 Final line search alpha, max atom move = 1 4.49638e-05 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.76 | 17.76 | 17.76 | 0.0 | 85.91 Neigh | 0.69628 | 0.69628 | 0.69628 | 0.0 | 3.37 Comm | 0.64932 | 0.64932 | 0.64932 | 0.0 | 3.14 Output | 0.020854 | 0.020854 | 0.020854 | 0.0 | 0.10 Modify | 0.0022266 | 0.0022266 | 0.0022266 | 0.0 | 0.01 Other | | 1.544 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7395 ave 7395 max 7395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43376 ave 43376 max 43376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43376 Ave neighs/atom = 373.931 Neighbor list builds = 86 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 886742 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 886742 -404.96662 -404.96662 -284.20888 178.02443 317.37248 -1348.0235 -404.96662 0 886800 -404.9721 -404.9721 5.6998743 43.408661 -9.3199893 -16.989049 -404.9721 0 886900 -404.9723 -404.9723 -4.7263204 -0.80148908 -10.991463 -2.3860091 -404.9723 0 887000 -404.9723 -404.9723 -4.5526199 -1.8298226 -9.565758 -2.262279 -404.9723 0 887100 -404.9723 -404.9723 0.58472759 1.0228212 1.3308856 -0.59952402 -404.9723 0 887200 -404.9723 -404.9723 -0.16433831 0.4664183 0.14583451 -1.1052677 -404.9723 0 887300 -404.9723 -404.9723 -0.077910516 -0.12884628 -0.14794616 0.043060895 -404.9723 0 887400 -404.9723 -404.9723 0.00022957848 -0.0023562607 -0.0017095321 0.0047545283 -404.9723 0 887500 -404.9723 -404.9723 -0.00057702253 0.011106686 -0.0076429047 -0.0051948493 -404.9723 0 887600 -404.9723 -404.9723 -1.0880449e-07 -9.4813089e-07 4.3923923e-07 1.8247819e-07 -404.9723 0 887640 -404.9723 -404.9723 2.2001885e-08 -3.0156104e-08 -3.5301896e-08 1.3146366e-07 -404.9723 0 Loop time of 18.9568 on 1 procs for 898 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.966622381 -404.97230465 -404.97230465 Force two-norm initial, final = 1.25023 2.17846e-10 Force max component initial, final = 1.15118 1.12293e-10 Final line search alpha, max atom move = 1 1.12293e-10 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.286 | 16.286 | 16.286 | 0.0 | 85.91 Neigh | 0.75827 | 0.75827 | 0.75827 | 0.0 | 4.00 Comm | 0.58167 | 0.58167 | 0.58167 | 0.0 | 3.07 Output | 0.00042868 | 0.00042868 | 0.00042868 | 0.0 | 0.00 Modify | 0.0020285 | 0.0020285 | 0.0020285 | 0.0 | 0.01 Other | | 1.328 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7396 ave 7396 max 7396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43352 ave 43352 max 43352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43352 Ave neighs/atom = 373.724 Neighbor list builds = 89 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 : 887640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 887640 -405.0945 -405.0945 -243.32491 11.711659 380.8975 -1122.5839 -405.0945 0 887700 -405.09827 -405.09827 -35.071021 -33.880626 -19.433882 -51.898554 -405.09827 0 887800 -405.09847 -405.09847 -11.309804 -17.163809 14.03617 -30.801772 -405.09847 0 887900 -405.09848 -405.09848 4.6965362 5.2108727 1.6408069 7.2379288 -405.09848 0 888000 -405.09848 -405.09848 2.0403463 0.87070531 3.5950856 1.655248 -405.09848 0 888100 -405.09848 -405.09848 0.21546327 0.056325674 0.32391334 0.2661508 -405.09848 0 888200 -405.09848 -405.09848 0.078676539 0.053543943 0.037722877 0.1447628 -405.09848 0 888300 -405.09848 -405.09848 0.051083921 -0.081203273 -0.0022147401 0.23666978 -405.09848 0 888400 -405.09848 -405.09848 0.00030760554 -0.00073658378 0.0020830622 -0.00042366177 -405.09848 0 888500 -405.09848 -405.09848 8.4689235e-07 3.3273492e-07 7.4642037e-08 2.1333001e-06 -405.09848 0 888600 -405.09848 -405.09848 -4.6076382e-08 -1.0742129e-07 7.6968302e-08 -1.0777616e-07 -405.09848 0 888624 -405.09848 -405.09848 4.9442541e-09 8.765225e-09 5.6500327e-09 4.1750453e-10 -405.09848 0 Loop time of 20.8805 on 1 procs for 984 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.094495897 -405.098480126 -405.098480126 Force two-norm initial, final = 1.05939 1.60882e-11 Force max component initial, final = 0.958429 7.48158e-12 Final line search alpha, max atom move = 1 7.48158e-12 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.198 | 18.198 | 18.198 | 0.0 | 87.15 Neigh | 0.87955 | 0.87955 | 0.87955 | 0.0 | 4.21 Comm | 0.43491 | 0.43491 | 0.43491 | 0.0 | 2.08 Output | 0.00050998 | 0.00050998 | 0.00050998 | 0.0 | 0.00 Modify | 0.0022373 | 0.0022373 | 0.0022373 | 0.0 | 0.01 Other | | 1.365 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7397 ave 7397 max 7397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43388 ave 43388 max 43388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43388 Ave neighs/atom = 374.034 Neighbor list builds = 102 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 888624 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 888624 -405.18913 -405.18913 -177.15426 -178.68296 443.39304 -796.17285 -405.18913 0 888700 -405.19126 -405.19126 5.5812726 19.276585 -15.81305 13.280282 -405.19126 0 888800 -405.19132 -405.19132 4.2451897 11.873634 2.9910889 -2.1291541 -405.19132 0 888900 -405.19132 -405.19132 -1.4503022 -0.81645744 -3.3647785 -0.16967051 -405.19132 0 889000 -405.19132 -405.19132 -2.265387 -1.1342988 -4.1611732 -1.5006892 -405.19132 0 889100 -405.19132 -405.19132 -0.18696055 -0.16224531 -0.30943017 -0.089206161 -405.19132 0 889200 -405.19132 -405.19132 -0.018457971 -0.024246369 -0.030076522 -0.0010510242 -405.19132 0 889300 -405.19132 -405.19132 -0.0009565895 -0.0023082631 -0.0010162456 0.00045474019 -405.19132 0 889400 -405.19132 -405.19132 -6.2185007e-09 -4.0307029e-08 -2.2202216e-07 2.4367369e-07 -405.19132 0 889500 -405.19132 -405.19132 2.4687261e-08 4.9995664e-08 4.6996047e-08 -2.2929929e-08 -405.19132 0 889517 -405.19132 -405.19132 -6.3140927e-09 -8.87084e-09 -7.5838364e-09 -2.4876018e-09 -405.19132 0 Loop time of 18.9322 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 = -405.189134048 -405.191320138 -405.191320138 Force two-norm initial, final = 0.82557 1.54145e-11 Force max component initial, final = 0.679613 7.5715e-12 Final line search alpha, max atom move = 1 7.5715e-12 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.337 | 16.337 | 16.337 | 0.0 | 86.29 Neigh | 0.74963 | 0.74963 | 0.74963 | 0.0 | 3.96 Comm | 0.45067 | 0.45067 | 0.45067 | 0.0 | 2.38 Output | 0.00044703 | 0.00044703 | 0.00044703 | 0.0 | 0.00 Modify | 0.083708 | 0.083708 | 0.083708 | 0.0 | 0.44 Other | | 1.311 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7388 ave 7388 max 7388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43404 ave 43404 max 43404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43404 Ave neighs/atom = 374.172 Neighbor list builds = 94 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 889517 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 889517 -405.24553 -405.24553 -93.106423 -348.44636 510.41853 -441.29144 -405.24553 0 889600 -405.24634 -405.24634 11.20659 5.1200051 12.533577 15.966187 -405.24634 0 889700 -405.24636 -405.24636 -3.6913232 -0.46711039 -11.17218 0.56532111 -405.24636 0 889800 -405.24636 -405.24636 -2.3636765 -2.4933349 -3.7333661 -0.86432846 -405.24636 0 889900 -405.24636 -405.24636 3.3042572 0.90947374 3.9385738 5.064724 -405.24636 0 890000 -405.24636 -405.24636 0.1661157 -0.12201873 0.016232711 0.60413312 -405.24636 0 890100 -405.24636 -405.24636 -0.25623695 -0.62480456 -0.25097914 0.10707286 -405.24636 0 890200 -405.24636 -405.24636 0.022571837 0.048720158 -0.0049188041 0.023914157 -405.24636 0 890300 -405.24636 -405.24636 -5.8953776e-05 0.00014270144 -0.00025489722 -6.4665555e-05 -405.24636 0 890380 -405.24636 -405.24636 5.8406407e-08 1.1339857e-07 9.4591913e-08 -3.2771258e-08 -405.24636 0 Loop time of 18.1514 on 1 procs for 863 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.245530283 -405.246359229 -405.246359229 Force two-norm initial, final = 0.662677 1.7528e-10 Force max component initial, final = 0.435629 9.67916e-11 Final line search alpha, max atom move = 1 9.67916e-11 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.739 | 15.739 | 15.739 | 0.0 | 86.71 Neigh | 0.5571 | 0.5571 | 0.5571 | 0.0 | 3.07 Comm | 0.56455 | 0.56455 | 0.56455 | 0.0 | 3.11 Output | 0.00037265 | 0.00037265 | 0.00037265 | 0.0 | 0.00 Modify | 0.022424 | 0.022424 | 0.022424 | 0.0 | 0.12 Other | | 1.267 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7388 ave 7388 max 7388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 74 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 890380 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 890380 -405.26347 -405.26347 -23.602091 -483.0496 555.01954 -142.77622 -405.26347 0 890400 -405.26366 -405.26366 -2.3715824 4.2835425 8.1821114 -19.580401 -405.26366 0 890500 -405.26368 -405.26368 3.1085682 -1.7775682 8.1269729 2.9763 -405.26368 0 890600 -405.26368 -405.26368 0.25346632 0.88395999 -1.3716325 1.2480715 -405.26368 0 890700 -405.26368 -405.26368 0.0069649551 0.028339644 0.028235559 -0.035680337 -405.26368 0 890800 -405.26368 -405.26368 -0.021296642 0.0022773775 0.031464163 -0.097631467 -405.26368 0 890900 -405.26368 -405.26368 -0.026010638 -0.027652295 -0.023760804 -0.026618814 -405.26368 0 891000 -405.26368 -405.26368 -1.5975214e-07 -3.8375019e-07 -4.3751103e-07 3.4200479e-07 -405.26368 0 891100 -405.26368 -405.26368 -1.0501239e-08 -2.6242911e-09 -1.1754969e-08 -1.7124458e-08 -405.26368 0 891135 -405.26368 -405.26368 -1.1795662e-09 1.9919814e-09 -3.9067287e-09 -1.6239512e-09 -405.26368 0 Loop time of 15.6033 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 = -405.263465628 -405.263677393 -405.263677393 Force two-norm initial, final = 0.641481 9.39531e-12 Force max component initial, final = 0.473655 3.33295e-12 Final line search alpha, max atom move = 1 3.33295e-12 Iterations, force evaluations = 755 1513 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.798 | 13.798 | 13.798 | 0.0 | 88.43 Neigh | 0.22478 | 0.22478 | 0.22478 | 0.0 | 1.44 Comm | 0.49407 | 0.49407 | 0.49407 | 0.0 | 3.17 Output | 0.00036788 | 0.00036788 | 0.00036788 | 0.0 | 0.00 Modify | 0.0016181 | 0.0016181 | 0.0016181 | 0.0 | 0.01 Other | | 1.084 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7207 ave 7207 max 7207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43370 ave 43370 max 43370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43370 Ave neighs/atom = 373.879 Neighbor list builds = 41 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 : 891135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891135 -405.24769 -405.24769 41.007821 -598.46445 572.55347 148.93444 -405.24769 0 891200 -405.24802 -405.24802 -0.92163205 6.9800542 -5.2779881 -4.4669623 -405.24802 0 891300 -405.24803 -405.24803 -0.070934261 -2.1705699 -2.1277862 4.0855534 -405.24803 0 891400 -405.24803 -405.24803 1.2709547 0.18062749 4.1445653 -0.5123287 -405.24803 0 891500 -405.24803 -405.24803 0.18280185 0.2846522 -0.23380879 0.49756214 -405.24803 0 891600 -405.24803 -405.24803 0.03355928 -0.04681423 0.013442588 0.13404948 -405.24803 0 891700 -405.24803 -405.24803 -0.075812913 -0.15904276 -0.097922149 0.029526171 -405.24803 0 891729 -405.24803 -405.24803 -0.025411837 -0.0099088678 -0.018392233 -0.047934411 -405.24803 0 Loop time of 12.1344 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 = -405.247692679 -405.248028333 -405.248028333 Force two-norm initial, final = 0.719688 5.02612e-05 Force max component initial, final = 0.510722 4.09109e-05 Final line search alpha, max atom move = 1 4.09109e-05 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.97 | 10.97 | 10.97 | 0.0 | 90.41 Neigh | 0.1289 | 0.1289 | 0.1289 | 0.0 | 1.06 Comm | 0.32894 | 0.32894 | 0.32894 | 0.0 | 2.71 Output | 0.00031066 | 0.00031066 | 0.00031066 | 0.0 | 0.00 Modify | 0.021784 | 0.021784 | 0.021784 | 0.0 | 0.18 Other | | 0.684 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7397 ave 7397 max 7397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43395 ave 43395 max 43395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43395 Ave neighs/atom = 374.095 Neighbor list builds = 22 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 891729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 891729 -405.20633 -405.20633 73.711036 -680.03608 562.9829 338.18628 -405.20633 0 891800 -405.20693 -405.20693 -2.7199997 -2.2885798 -29.670695 23.799276 -405.20693 0 891900 -405.20694 -405.20694 -1.0600673 -1.9504646 -1.191709 -0.038028424 -405.20694 0 892000 -405.20695 -405.20695 0.54688881 -2.3440383 1.8951938 2.089511 -405.20695 0 892100 -405.20695 -405.20695 0.26392693 -0.43300194 0.72494175 0.49984098 -405.20695 0 892200 -405.20695 -405.20695 -0.15762668 0.12155621 -0.22785892 -0.36657733 -405.20695 0 892300 -405.20695 -405.20695 0.03778766 0.055616956 0.038230176 0.019515846 -405.20695 0 892400 -405.20695 -405.20695 -9.6988229e-05 -0.00073266507 -0.0013224552 0.0017641556 -405.20695 0 892500 -405.20695 -405.20695 2.3265658e-07 2.8367415e-06 5.9063606e-07 -2.7294078e-06 -405.20695 0 892600 -405.20695 -405.20695 1.0670023e-08 1.6761109e-08 2.8835905e-08 -1.3586946e-08 -405.20695 0 892627 -405.20695 -405.20695 6.2364723e-09 -1.1073986e-10 2.0787291e-08 -1.9671346e-09 -405.20695 0 Loop time of 18.6089 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 = -405.20632825 -405.206945267 -405.206945267 Force two-norm initial, final = 0.813976 2.18542e-11 Force max component initial, final = 0.580416 1.77378e-11 Final line search alpha, max atom move = 1 1.77378e-11 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.491 | 16.491 | 16.491 | 0.0 | 88.62 Neigh | 0.56364 | 0.56364 | 0.56364 | 0.0 | 3.03 Comm | 0.33888 | 0.33888 | 0.33888 | 0.0 | 1.82 Output | 0.00044727 | 0.00044727 | 0.00044727 | 0.0 | 0.00 Modify | 0.022359 | 0.022359 | 0.022359 | 0.0 | 0.12 Other | | 1.193 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7397 ave 7397 max 7397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43370 ave 43370 max 43370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43370 Ave neighs/atom = 373.879 Neighbor list builds = 76 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 : 892627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 892627 -405.14834 -405.14834 97.257423 -718.88799 529.49647 481.16379 -405.14834 0 892700 -405.14932 -405.14932 1.4743375 9.1512027 -8.3657738 3.6375837 -405.14932 0 892800 -405.14934 -405.14934 3.0994461 6.1873566 -1.6325661 4.7435478 -405.14934 0 892900 -405.14934 -405.14934 -0.11020224 -0.65156456 0.50763741 -0.18667956 -405.14934 0 893000 -405.14934 -405.14934 0.087835057 0.013543026 -0.14311501 0.39307716 -405.14934 0 893100 -405.14934 -405.14934 -0.12855481 -0.040666402 -0.22693823 -0.11805979 -405.14934 0 893200 -405.14934 -405.14934 -0.041042643 -0.092823551 0.0029082088 -0.033212588 -405.14934 0 893300 -405.14934 -405.14934 0.023924522 0.035527876 0.0089207164 0.027324973 -405.14934 0 893400 -405.14934 -405.14934 -0.00060159602 -0.0008925082 -0.0011732312 0.00026095135 -405.14934 0 893500 -405.14934 -405.14934 -7.9184796e-08 -1.4917588e-07 -1.1243864e-07 2.406014e-08 -405.14934 0 Loop time of 17.9477 on 1 procs for 873 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.148344805 -405.149343362 -405.149343362 Force two-norm initial, final = 0.878202 2.03404e-10 Force max component initial, final = 0.613615 1.2739e-10 Final line search alpha, max atom move = 1 1.2739e-10 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.016 | 16.016 | 16.016 | 0.0 | 89.23 Neigh | 0.39061 | 0.39061 | 0.39061 | 0.0 | 2.18 Comm | 0.40827 | 0.40827 | 0.40827 | 0.0 | 2.27 Output | 0.00038815 | 0.00038815 | 0.00038815 | 0.0 | 0.00 Modify | 0.0019507 | 0.0019507 | 0.0019507 | 0.0 | 0.01 Other | | 1.131 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7424 ave 7424 max 7424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 54 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 893500 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 893500 -405.08327 -405.08327 121.94666 -679.72348 479.08014 566.48331 -405.08327 0 893600 -405.08445 -405.08445 2.2364077 -9.167252 23.622284 -7.7458086 -405.08445 0 893700 -405.08446 -405.08446 5.0596874 4.1255691 6.1320966 4.9213965 -405.08446 0 893800 -405.08446 -405.08446 -3.8923386 -7.309811 -1.6025564 -2.7646484 -405.08446 0 893900 -405.08446 -405.08446 0.15426768 0.25947942 -0.22765052 0.43097413 -405.08446 0 894000 -405.08446 -405.08446 -0.35226339 -0.37132358 -0.22647525 -0.45899133 -405.08446 0 894100 -405.08446 -405.08446 0.012564232 -0.021672577 0.012803616 0.046561656 -405.08446 0 894200 -405.08446 -405.08446 -0.00068327873 -0.0023626909 0.0028845365 -0.0025716817 -405.08446 0 894300 -405.08446 -405.08446 6.0986956e-05 0.00018165589 2.7525316e-05 -2.6220338e-05 -405.08446 0 894400 -405.08446 -405.08446 -2.7476625e-08 -3.0240858e-08 -2.56403e-08 -2.6548716e-08 -405.08446 0 894500 -405.08446 -405.08446 -4.7101163e-10 -1.9100281e-08 1.8479991e-08 -7.927447e-10 -405.08446 0 894501 -405.08446 -405.08446 6.8540589e-09 1.1295268e-08 4.9406568e-09 4.3262518e-09 -405.08446 0 Loop time of 20.7603 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 = -405.083265475 -405.084463859 -405.084463859 Force two-norm initial, final = 0.874742 1.48015e-11 Force max component initial, final = 0.580235 9.64637e-12 Final line search alpha, max atom move = 1 9.64637e-12 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.296 | 18.296 | 18.296 | 0.0 | 88.13 Neigh | 0.63126 | 0.63126 | 0.63126 | 0.0 | 3.04 Comm | 0.61329 | 0.61329 | 0.61329 | 0.0 | 2.95 Output | 0.00052118 | 0.00052118 | 0.00052118 | 0.0 | 0.00 Modify | 0.0022225 | 0.0022225 | 0.0022225 | 0.0 | 0.01 Other | | 1.217 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7432 ave 7432 max 7432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 Neighbor list builds = 77 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 : 894501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894501 -405.0196 -405.0196 108.48073 -616.79602 389.7034 552.53482 -405.0196 0 894600 -405.02069 -405.02069 9.6826344 5.5503099 25.898174 -2.4005809 -405.02069 0 894700 -405.0207 -405.0207 -0.49247763 -3.5014475 2.4707808 -0.44676616 -405.0207 0 894800 -405.0207 -405.0207 3.1244729 4.0088711 4.7305227 0.63402485 -405.0207 0 894900 -405.0207 -405.0207 -0.060521997 -0.26890563 -0.078293325 0.16563297 -405.0207 0 894985 -405.0207 -405.0207 0.05134679 0.059473744 0.095903253 -0.0013366276 -405.0207 0 Loop time of 10.3455 on 1 procs for 484 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.01960419 -405.020695547 -405.020695547 Force two-norm initial, final = 0.797868 0.000109433 Force max component initial, final = 0.526573 8.18664e-05 Final line search alpha, max atom move = 1 8.18664e-05 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9084 | 8.9084 | 8.9084 | 0.0 | 86.11 Neigh | 0.64852 | 0.64852 | 0.64852 | 0.0 | 6.27 Comm | 0.20654 | 0.20654 | 0.20654 | 0.0 | 2.00 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.00 Modify | 0.0011208 | 0.0011208 | 0.0011208 | 0.0 | 0.01 Other | | 0.5808 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 76 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 : 894985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 894985 -404.96408 -404.96408 112.04712 -496.96342 317.39944 515.70534 -404.96408 0 895000 -404.96479 -404.96479 24.396763 -35.190363 75.800896 32.579755 -404.96479 0 895100 -404.96491 -404.96491 6.2073978 4.5594759 10.662138 3.4005792 -404.96491 0 895200 -404.96492 -404.96492 2.4262232 4.0847656 1.3408548 1.8530491 -404.96492 0 895300 -404.96492 -404.96492 -0.8468286 0.28573479 -1.2378174 -1.5884032 -404.96492 0 895400 -404.96492 -404.96492 -0.18843939 -0.13406181 -0.18377001 -0.24748635 -404.96492 0 895500 -404.96492 -404.96492 0.0036432161 -0.003769361 -0.017756894 0.032455903 -404.96492 0 895600 -404.96492 -404.96492 0.059220951 0.046144515 0.081542395 0.049975942 -404.96492 0 895700 -404.96492 -404.96492 -0.0095398331 -0.0071813894 -0.008587192 -0.012850918 -404.96492 0 895800 -404.96492 -404.96492 3.6276219e-06 3.1093149e-05 -5.2737528e-06 -1.4936531e-05 -404.96492 0 895900 -404.96492 -404.96492 9.9285142e-08 1.0164336e-07 9.0239288e-08 1.0597278e-07 -404.96492 0 895978 -404.96492 -404.96492 -2.0728887e-08 5.5953642e-09 -6.1242687e-08 -6.5393368e-09 -404.96492 0 Loop time of 20.2931 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 = -404.964082285 -404.96491772 -404.96491772 Force two-norm initial, final = 0.683811 5.8077e-11 Force max component initial, final = 0.440309 5.22858e-11 Final line search alpha, max atom move = 1 5.22858e-11 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.996 | 17.996 | 17.996 | 0.0 | 88.68 Neigh | 0.39867 | 0.39867 | 0.39867 | 0.0 | 1.96 Comm | 0.64052 | 0.64052 | 0.64052 | 0.0 | 3.16 Output | 0.00048447 | 0.00048447 | 0.00048447 | 0.0 | 0.00 Modify | 0.002243 | 0.002243 | 0.002243 | 0.0 | 0.01 Other | | 1.255 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43406 ave 43406 max 43406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43406 Ave neighs/atom = 374.19 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 895978 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 895978 -404.9216 -404.9216 87.417477 -357.59026 221.62149 398.2212 -404.9216 0 896000 -404.92203 -404.92203 -3.7421459 -13.276493 13.342677 -11.292621 -404.92203 0 896100 -404.92208 -404.92208 -4.0509496 -3.6382268 -7.4568996 -1.0577225 -404.92208 0 896200 -404.92209 -404.92209 -2.6506057 -4.1114911 -4.2133821 0.37305613 -404.92209 0 896300 -404.92209 -404.92209 -0.0095232247 0.10555122 0.049342733 -0.18346363 -404.92209 0 896400 -404.92209 -404.92209 0.22338249 0.7873614 -0.0037581391 -0.11345581 -404.92209 0 896500 -404.92209 -404.92209 0.011516325 0.057046376 -0.0064371705 -0.016060232 -404.92209 0 896600 -404.92209 -404.92209 -0.077605636 -0.11708398 -0.043935185 -0.071797746 -404.92209 0 896700 -404.92209 -404.92209 0.00027156844 0.00025666458 0.00033948509 0.00021855564 -404.92209 0 896800 -404.92209 -404.92209 4.0273819e-07 1.031485e-06 1.0322238e-06 -8.5549426e-07 -404.92209 0 896900 -404.92209 -404.92209 7.1492115e-09 7.8312348e-09 1.1689928e-08 1.9264717e-09 -404.92209 0 896954 -404.92209 -404.92209 -7.3285726e-09 -3.9181954e-09 -7.2635327e-09 -1.080399e-08 -404.92209 0 Loop time of 19.9744 on 1 procs for 976 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.921596814 -404.922085583 -404.922085583 Force two-norm initial, final = 0.50651 1.2357e-11 Force max component initial, final = 0.34003 9.22466e-12 Final line search alpha, max atom move = 1 9.22466e-12 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.87 | 17.87 | 17.87 | 0.0 | 89.47 Neigh | 0.39066 | 0.39066 | 0.39066 | 0.0 | 1.96 Comm | 0.38595 | 0.38595 | 0.38595 | 0.0 | 1.93 Output | 0.00046897 | 0.00046897 | 0.00046897 | 0.0 | 0.00 Modify | 0.0021803 | 0.0021803 | 0.0021803 | 0.0 | 0.01 Other | | 1.325 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43418 ave 43418 max 43418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43418 Ave neighs/atom = 374.293 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 : 896954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 896954 -404.8955 -404.8955 62.02838 -200.72558 137.26003 249.55069 -404.8955 0 897000 -404.89567 -404.89567 0.58032455 3.0366367 0.54142762 -1.8370907 -404.89567 0 897100 -404.89568 -404.89568 -0.0092454733 2.0861246 -3.6876488 1.5737878 -404.89568 0 897200 -404.89568 -404.89568 -0.77711764 -1.2323277 -0.78736254 -0.31166265 -404.89568 0 897300 -404.89568 -404.89568 -0.020450744 0.22745828 -0.46630185 0.17749134 -404.89568 0 897400 -404.89568 -404.89568 0.0039165356 0.0074327826 0.0051696209 -0.00085279658 -404.89568 0 897500 -404.89568 -404.89568 0.011480689 0.016375104 0.017260539 0.00080642271 -404.89568 0 897596 -404.89568 -404.89568 -8.370237e-05 -3.0066719e-05 -3.4606669e-05 -0.00018643372 -404.89568 0 Loop time of 13.1521 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 = -404.895495647 -404.895681197 -404.895681197 Force two-norm initial, final = 0.305071 2.0717e-07 Force max component initial, final = 0.213099 1.59197e-07 Final line search alpha, max atom move = 1 1.59197e-07 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.654 | 11.654 | 11.654 | 0.0 | 88.61 Neigh | 0.2792 | 0.2792 | 0.2792 | 0.0 | 2.12 Comm | 0.45124 | 0.45124 | 0.45124 | 0.0 | 3.43 Output | 0.00032353 | 0.00032353 | 0.00032353 | 0.0 | 0.00 Modify | 0.0014157 | 0.0014157 | 0.0014157 | 0.0 | 0.01 Other | | 0.7656 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43422 ave 43422 max 43422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43422 Ave neighs/atom = 374.328 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 897596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 897596 -404.88761 -404.88761 23.728479 -50.971416 49.905513 72.251341 -404.88761 0 897600 -404.88763 -404.88763 -77.349081 -127.9298 -68.431714 -35.685728 -404.88763 0 897700 -404.88764 -404.88764 1.6639615 3.8701003 -0.16540923 1.2871935 -404.88764 0 897800 -404.88764 -404.88764 -0.010940323 -2.2003374 0.41887296 1.7486434 -404.88764 0 897900 -404.88764 -404.88764 0.2081953 0.1855086 0.20468016 0.23439714 -404.88764 0 898000 -404.88764 -404.88764 0.0056589311 -0.018181738 -0.0040291136 0.039187644 -404.88764 0 898100 -404.88764 -404.88764 0.00015939964 0.004213865 0.0049062256 -0.0086418917 -404.88764 0 898200 -404.88764 -404.88764 0.0035879601 0.0021996101 0.0026548046 0.0059094654 -404.88764 0 898300 -404.88764 -404.88764 0.00022203177 -0.0069531784 0.0064741594 0.0011451143 -404.88764 0 898329 -404.88764 -404.88764 9.9065272e-05 -0.0011791443 -0.0010996969 0.002576037 -404.88764 0 Loop time of 14.7799 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 = -404.887614495 -404.887637202 -404.887637202 Force two-norm initial, final = 0.0898888 2.74017e-06 Force max component initial, final = 0.0617007 2.19986e-06 Final line search alpha, max atom move = 1 2.19986e-06 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.207 | 13.207 | 13.207 | 0.0 | 89.36 Neigh | 0.13772 | 0.13772 | 0.13772 | 0.0 | 0.93 Comm | 0.45616 | 0.45616 | 0.45616 | 0.0 | 3.09 Output | 0.00038576 | 0.00038576 | 0.00038576 | 0.0 | 0.00 Modify | 0.0016856 | 0.0016856 | 0.0016856 | 0.0 | 0.01 Other | | 0.9773 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 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 : 898329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 898329 -404.89847 -404.89847 -24.706684 85.561358 -69.400703 -90.280708 -404.89847 0 898400 -404.89851 -404.89851 4.2538589 14.582927 3.4874327 -5.3087835 -404.89851 0 898500 -404.89851 -404.89851 0.60970122 1.5415612 -1.4368455 1.724388 -404.89851 0 898600 -404.89851 -404.89851 1.2239904 1.7074501 -0.18135087 2.1458719 -404.89851 0 898700 -404.89851 -404.89851 -0.081446195 0.11434781 -0.35054258 -0.0081438206 -404.89851 0 898800 -404.89851 -404.89851 -0.022118268 -0.14654563 0.04362389 0.036566938 -404.89851 0 898900 -404.89851 -404.89851 -0.012862765 -0.018591832 -0.009507841 -0.010488623 -404.89851 0 899000 -404.89851 -404.89851 0.0010026954 0.00026032832 0.0041724365 -0.0014246786 -404.89851 0 899100 -404.89851 -404.89851 2.4946389e-06 3.5401363e-06 1.3998053e-06 2.5439752e-06 -404.89851 0 899200 -404.89851 -404.89851 -5.2726819e-08 -4.5646221e-08 -7.547901e-09 -1.0498633e-07 -404.89851 0 899283 -404.89851 -404.89851 -1.0343294e-09 6.9452883e-09 -1.3093318e-10 -9.9173435e-09 -404.89851 0 Loop time of 19.2044 on 1 procs for 954 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.898468371 -404.898510527 -404.898510527 Force two-norm initial, final = 0.125956 1.09737e-11 Force max component initial, final = 0.0770988 8.46938e-12 Final line search alpha, max atom move = 1 8.46938e-12 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.182 | 17.182 | 17.182 | 0.0 | 89.47 Neigh | 0.18075 | 0.18075 | 0.18075 | 0.0 | 0.94 Comm | 0.41719 | 0.41719 | 0.41719 | 0.0 | 2.17 Output | 0.00043082 | 0.00043082 | 0.00043082 | 0.0 | 0.00 Modify | 0.0021994 | 0.0021994 | 0.0021994 | 0.0 | 0.01 Other | | 1.422 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43450 ave 43450 max 43450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43450 Ave neighs/atom = 374.569 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 : 899283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 899283 -404.92742 -404.92742 -68.923198 227.71753 -163.85252 -270.6346 -404.92742 0 899300 -404.92762 -404.92762 0.38297373 11.388301 13.754529 -23.993909 -404.92762 0 899400 -404.92766 -404.92766 -7.2605074 -10.622218 2.0510428 -13.210347 -404.92766 0 899500 -404.92766 -404.92766 -1.2396422 -3.61002 -0.65668144 0.54777476 -404.92766 0 899600 -404.92766 -404.92766 -0.20919726 -0.92302927 -0.18993432 0.4853718 -404.92766 0 899700 -404.92766 -404.92766 -0.036609716 0.0046329698 -0.023952598 -0.090509521 -404.92766 0 899800 -404.92766 -404.92766 -0.014367066 -0.035559952 0.021149632 -0.028690877 -404.92766 0 899900 -404.92766 -404.92766 -0.0025266802 -0.0015661533 -0.003703367 -0.0023105204 -404.92766 0 900000 -404.92766 -404.92766 -2.569618e-05 -2.600619e-05 -2.4951229e-05 -2.6131122e-05 -404.92766 0 900100 -404.92766 -404.92766 4.7858089e-09 1.1588836e-08 -8.8558031e-09 1.1624394e-08 -404.92766 0 900111 -404.92766 -404.92766 -2.4520155e-09 7.5606121e-09 5.9475609e-10 -1.5511415e-08 -404.92766 0 Loop time of 16.9855 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 = -404.927421701 -404.927660241 -404.927660241 Force two-norm initial, final = 0.341488 1.74856e-11 Force max component initial, final = 0.231115 1.32468e-11 Final line search alpha, max atom move = 1 1.32468e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.111 | 15.111 | 15.111 | 0.0 | 88.96 Neigh | 0.46634 | 0.46634 | 0.46634 | 0.0 | 2.75 Comm | 0.37015 | 0.37015 | 0.37015 | 0.0 | 2.18 Output | 0.00044966 | 0.00044966 | 0.00044966 | 0.0 | 0.00 Modify | 0.0018935 | 0.0018935 | 0.0018935 | 0.0 | 0.01 Other | | 1.036 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43448 ave 43448 max 43448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43448 Ave neighs/atom = 374.552 Neighbor list builds = 54 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 900111 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 900111 -404.97223 -404.97223 -89.778118 381.50098 -246.33342 -404.50192 -404.97223 0 900200 -404.97276 -404.97276 7.281694 8.76467 2.080758 10.999654 -404.97276 0 900300 -404.97277 -404.97277 0.37362381 1.0262481 0.54520779 -0.45058444 -404.97277 0 900400 -404.97277 -404.97277 0.67068149 0.075214146 0.56355429 1.373276 -404.97277 0 900500 -404.97277 -404.97277 0.030106157 0.037226434 -0.090614452 0.14370649 -404.97277 0 900600 -404.97277 -404.97277 0.01636747 0.025105908 -0.029666955 0.053663458 -404.97277 0 900700 -404.97277 -404.97277 0.017812988 0.047226221 0.0087389393 -0.0025261952 -404.97277 0 900800 -404.97277 -404.97277 -0.0034446211 0.013741291 -0.0076867015 -0.016388453 -404.97277 0 900900 -404.97277 -404.97277 7.0415431e-06 -2.6414882e-05 -8.5695404e-05 0.00013323492 -404.97277 0 901000 -404.97277 -404.97277 4.636758e-08 1.1369253e-07 -9.3298138e-09 3.474002e-08 -404.97277 0 901066 -404.97277 -404.97277 8.7042351e-09 -1.6583425e-09 -9.6602635e-10 2.8737074e-08 -404.97277 0 Loop time of 19.4671 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 = -404.972225473 -404.972769456 -404.972769456 Force two-norm initial, final = 0.53177 2.65986e-11 Force max component initial, final = 0.345415 2.45409e-11 Final line search alpha, max atom move = 1 2.45409e-11 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.413 | 17.413 | 17.413 | 0.0 | 89.45 Neigh | 0.35349 | 0.35349 | 0.35349 | 0.0 | 1.82 Comm | 0.53957 | 0.53957 | 0.53957 | 0.0 | 2.77 Output | 0.00045514 | 0.00045514 | 0.00045514 | 0.0 | 0.00 Modify | 0.0022416 | 0.0022416 | 0.0022416 | 0.0 | 0.01 Other | | 1.158 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43464 ave 43464 max 43464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43464 Ave neighs/atom = 374.69 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 : 901066 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901066 -405.0291 -405.0291 -105.87469 513.00061 -321.96582 -508.65887 -405.0291 0 901100 -405.02991 -405.02991 -4.1284648 3.4112947 -7.2904295 -8.5062596 -405.02991 0 901200 -405.02997 -405.02997 3.0355728 0.80713271 7.9077972 0.39178851 -405.02997 0 901300 -405.02997 -405.02997 -1.2414581 -1.9101973 -0.79382851 -1.0203484 -405.02997 0 901400 -405.02997 -405.02997 -0.67272062 -1.1046847 -0.42369233 -0.48978484 -405.02997 0 901500 -405.02997 -405.02997 0.312655 0.2845065 0.38528175 0.26817674 -405.02997 0 901600 -405.02997 -405.02997 -0.0023926858 0.014000245 -0.03424762 0.013069318 -405.02997 0 901700 -405.02997 -405.02997 0.0056942527 -0.0037162965 0.013564659 0.0072343954 -405.02997 0 901722 -405.02997 -405.02997 0.00161015 -0.0093179695 0.010052161 0.0040962582 -405.02997 0 Loop time of 13.7285 on 1 procs for 656 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.029097933 -405.029970793 -405.029970793 Force two-norm initial, final = 0.690363 1.91347e-05 Force max component initial, final = 0.438031 8.58377e-06 Final line search alpha, max atom move = 1 8.58377e-06 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.028 | 12.028 | 12.028 | 0.0 | 87.62 Neigh | 0.56562 | 0.56562 | 0.56562 | 0.0 | 4.12 Comm | 0.36329 | 0.36329 | 0.36329 | 0.0 | 2.65 Output | 0.00035 | 0.00035 | 0.00035 | 0.0 | 0.00 Modify | 0.0014727 | 0.0014727 | 0.0014727 | 0.0 | 0.01 Other | | 0.7695 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43528 ave 43528 max 43528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43528 Ave neighs/atom = 375.241 Neighbor list builds = 72 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 901722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 901722 -405.09282 -405.09282 -124.30229 603.35456 -404.56249 -571.69893 -405.09282 0 901800 -405.09391 -405.09391 -0.8710715 4.0588844 -1.7573973 -4.9147017 -405.09391 0 901900 -405.09393 -405.09393 1.1026138 -1.6067673 3.2694822 1.6451265 -405.09393 0 902000 -405.09393 -405.09393 -0.18123942 -1.8490585 1.5906341 -0.28529388 -405.09393 0 902100 -405.09393 -405.09393 0.19430448 0.13007325 0.62685882 -0.17401862 -405.09393 0 902199 -405.09393 -405.09393 0.075759612 0.050155518 0.11043906 0.066684259 -405.09393 0 Loop time of 10.0501 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 = -405.092816119 -405.093930924 -405.093930924 Force two-norm initial, final = 0.805234 0.000162201 Force max component initial, final = 0.515137 9.43016e-05 Final line search alpha, max atom move = 1 9.43016e-05 Iterations, force evaluations = 477 954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.657 | 8.657 | 8.657 | 0.0 | 86.14 Neigh | 0.42343 | 0.42343 | 0.42343 | 0.0 | 4.21 Comm | 0.26183 | 0.26183 | 0.26183 | 0.0 | 2.61 Output | 0.0002017 | 0.0002017 | 0.0002017 | 0.0 | 0.00 Modify | 0.0010788 | 0.0010788 | 0.0010788 | 0.0 | 0.01 Other | | 0.7066 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43512 ave 43512 max 43512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43512 Ave neighs/atom = 375.103 Neighbor list builds = 58 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 902199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 902199 -405.15639 -405.15639 -120.1859 673.37516 -468.76563 -565.16723 -405.15639 0 902200 -405.15661 -405.15661 133.99107 128.23555 27.214272 246.52339 -405.15661 0 902300 -405.15753 -405.15753 -2.3431082 22.562092 -22.04714 -7.5442771 -405.15753 0 902400 -405.15755 -405.15755 -3.1546631 -2.6153987 0.33505215 -7.1836428 -405.15755 0 902500 -405.15755 -405.15755 1.5548 -2.9378461 3.9431777 3.6590684 -405.15755 0 902600 -405.15755 -405.15755 -1.3234025 -0.012389436 -3.3852486 -0.57256942 -405.15755 0 902700 -405.15755 -405.15755 0.53039465 0.29604438 0.554978 0.74016158 -405.15755 0 902800 -405.15755 -405.15755 0.03024237 -0.014603734 0.029557341 0.075773503 -405.15755 0 902900 -405.15755 -405.15755 0.048093735 0.064057043 0.089093994 -0.0088698323 -405.15755 0 903000 -405.15755 -405.15755 -7.6789535e-05 -0.00011646906 -9.8493469e-05 -1.5406081e-05 -405.15755 0 903007 -405.15755 -405.15755 1.690259e-05 1.2187977e-06 3.5586424e-05 1.3902549e-05 -405.15755 0 Loop time of 17.022 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 = -405.156393993 -405.157551083 -405.157551083 Force two-norm initial, final = 0.865102 4.16351e-08 Force max component initial, final = 0.574864 3.03845e-08 Final line search alpha, max atom move = 1 3.03845e-08 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.6 | 14.6 | 14.6 | 0.0 | 85.77 Neigh | 0.79358 | 0.79358 | 0.79358 | 0.0 | 4.66 Comm | 0.44853 | 0.44853 | 0.44853 | 0.0 | 2.64 Output | 0.00046539 | 0.00046539 | 0.00046539 | 0.0 | 0.00 Modify | 0.02219 | 0.02219 | 0.02219 | 0.0 | 0.13 Other | | 1.157 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43540 ave 43540 max 43540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43540 Ave neighs/atom = 375.345 Neighbor list builds = 98 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 903007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903007 -405.21133 -405.21133 -78.9488 720.45005 -519.1103 -438.18616 -405.21133 0 903100 -405.21221 -405.21221 -9.162386 -5.7331162 -13.634518 -8.1195235 -405.21221 0 903200 -405.21221 -405.21221 -3.3838722 -2.8658119 -4.6764018 -2.6094029 -405.21221 0 903300 -405.21221 -405.21221 -1.4543337 -0.95212678 -1.9441367 -1.4667375 -405.21221 0 903400 -405.21222 -405.21222 -0.21256659 -0.42041774 -0.57089755 0.35361552 -405.21222 0 903500 -405.21222 -405.21222 -0.010078146 0.047912674 -0.0098452714 -0.068301842 -405.21222 0 903600 -405.21222 -405.21222 7.9290113e-06 -0.0071058879 0.0059153339 0.001214341 -405.21222 0 903700 -405.21222 -405.21222 -0.0003302895 0.0017144166 -0.0017743425 -0.00093094256 -405.21222 0 903800 -405.21222 -405.21222 4.3062446e-08 5.3561178e-08 8.9880257e-08 -1.4254096e-08 -405.21222 0 903900 -405.21222 -405.21222 1.1610954e-08 6.562733e-10 3.3155349e-08 1.0212397e-09 -405.21222 0 903924 -405.21222 -405.21222 -1.4922232e-09 -8.4531405e-09 1.7264716e-09 2.2499994e-09 -405.21222 0 Loop time of 18.831 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 = -405.211330511 -405.212215081 -405.212215081 Force two-norm initial, final = 0.856033 1.24622e-11 Force max component initial, final = 0.614987 7.21246e-12 Final line search alpha, max atom move = 1 7.21246e-12 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.726 | 16.726 | 16.726 | 0.0 | 88.82 Neigh | 0.38594 | 0.38594 | 0.38594 | 0.0 | 2.05 Comm | 0.35952 | 0.35952 | 0.35952 | 0.0 | 1.91 Output | 0.00042367 | 0.00042367 | 0.00042367 | 0.0 | 0.00 Modify | 0.0020058 | 0.0020058 | 0.0020058 | 0.0 | 0.01 Other | | 1.357 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7416 ave 7416 max 7416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43538 ave 43538 max 43538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43538 Ave neighs/atom = 375.328 Neighbor list builds = 51 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 903924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 903924 -405.24777 -405.24777 -77.891345 661.87861 -563.89701 -331.65563 -405.24777 0 904000 -405.24829 -405.24829 3.9760744 4.9024935 4.6342664 2.3914633 -405.24829 0 904100 -405.2483 -405.2483 -3.8032937 -1.1001837 -6.127061 -4.1826365 -405.2483 0 904200 -405.2483 -405.2483 -1.1656516 -2.8685083 0.48559168 -1.114038 -405.2483 0 904300 -405.2483 -405.2483 0.27725713 0.11514969 -0.022817816 0.73943952 -405.2483 0 904400 -405.2483 -405.2483 0.0028348532 0.01783488 0.0013122671 -0.010642588 -405.2483 0 904440 -405.2483 -405.2483 0.00093608119 -0.0011561383 0.0014312526 0.0025331293 -405.2483 0 Loop time of 10.754 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 = -405.247773842 -405.248302062 -405.248302062 Force two-norm initial, final = 0.799708 1.03748e-05 Force max component initial, final = 0.564952 2.60175e-06 Final line search alpha, max atom move = 1 2.60175e-06 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5791 | 9.5791 | 9.5791 | 0.0 | 89.08 Neigh | 0.29564 | 0.29564 | 0.29564 | 0.0 | 2.75 Comm | 0.29658 | 0.29658 | 0.29658 | 0.0 | 2.76 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.00 Modify | 0.017503 | 0.017503 | 0.017503 | 0.0 | 0.16 Other | | 0.5649 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7406 ave 7406 max 7406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43578 ave 43578 max 43578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43578 Ave neighs/atom = 375.672 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 : 904440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 904440 -405.25678 -405.25678 -24.201506 572.77268 -565.80529 -79.571905 -405.25678 0 904500 -405.25699 -405.25699 -1.1606072 1.6354398 3.6572082 -8.7744696 -405.25699 0 904600 -405.257 -405.257 0.47858448 -1.8697914 -1.3982152 4.7037601 -405.257 0 904700 -405.257 -405.257 1.0498077 -0.42498233 -0.90058434 4.4749896 -405.257 0 904800 -405.257 -405.257 -3.5472024 -4.1269142 -3.9462892 -2.5684037 -405.257 0 904900 -405.257 -405.257 0.51183983 0.33127444 1.2574254 -0.053180334 -405.257 0 905000 -405.257 -405.257 -0.1956466 -0.21488305 0.013306021 -0.38536278 -405.257 0 905100 -405.257 -405.257 0.077703126 0.10535195 0.074272634 0.053484791 -405.257 0 905200 -405.257 -405.257 0.00010460768 0.00031113444 7.9268694e-05 -7.6580101e-05 -405.257 0 905300 -405.257 -405.257 1.1522656e-06 2.5037816e-06 2.0439352e-06 -1.09092e-06 -405.257 0 905400 -405.257 -405.257 8.5719124e-08 4.0540927e-08 1.1755562e-07 9.906082e-08 -405.257 0 905408 -405.257 -405.257 3.1841766e-08 1.831391e-08 4.1510755e-08 3.5700632e-08 -405.257 0 Loop time of 19.66 on 1 procs for 968 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.256779181 -405.256997662 -405.256997662 Force two-norm initial, final = 0.691264 6.93555e-11 Force max component initial, final = 0.488865 3.54415e-11 Final line search alpha, max atom move = 1 3.54415e-11 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.785 | 17.785 | 17.785 | 0.0 | 90.46 Neigh | 0.14933 | 0.14933 | 0.14933 | 0.0 | 0.76 Comm | 0.40486 | 0.40486 | 0.40486 | 0.0 | 2.06 Output | 0.00050545 | 0.00050545 | 0.00050545 | 0.0 | 0.00 Modify | 0.022621 | 0.022621 | 0.022621 | 0.0 | 0.12 Other | | 1.298 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7397 ave 7397 max 7397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43574 ave 43574 max 43574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43574 Ave neighs/atom = 375.638 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 : 905408 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 905408 -405.23101 -405.23101 33.484878 459.64465 -563.78343 204.59341 -405.23101 0 905500 -405.2313 -405.2313 -0.088341182 3.9432373 -9.3671824 5.1589215 -405.2313 0 905600 -405.2313 -405.2313 0.91271484 0.23678848 2.209755 0.29160101 -405.2313 0 905700 -405.2313 -405.2313 1.7584198 1.1622163 3.7756329 0.33741 -405.2313 0 905800 -405.2313 -405.2313 -0.24353792 0.049252065 -0.47492652 -0.30493931 -405.2313 0 905900 -405.2313 -405.2313 -0.033035281 -0.031002636 -0.096977139 0.028873933 -405.2313 0 906000 -405.2313 -405.2313 -0.0050380945 0.01224559 -0.035425732 0.0080658584 -405.2313 0 906100 -405.2313 -405.2313 -0.0011399751 0.0031081944 -0.010952378 0.0044242582 -405.2313 0 906134 -405.2313 -405.2313 0.007029624 0.0050776016 0.0086013288 0.0074099416 -405.2313 0 Loop time of 14.9481 on 1 procs for 726 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.231007388 -405.231299215 -405.231299215 Force two-norm initial, final = 0.648517 1.0645e-05 Force max component initial, final = 0.481128 7.34272e-06 Final line search alpha, max atom move = 1 7.34272e-06 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.363 | 13.363 | 13.363 | 0.0 | 89.40 Neigh | 0.30085 | 0.30085 | 0.30085 | 0.0 | 2.01 Comm | 0.3129 | 0.3129 | 0.3129 | 0.0 | 2.09 Output | 0.00031686 | 0.00031686 | 0.00031686 | 0.0 | 0.00 Modify | 0.02199 | 0.02199 | 0.02199 | 0.0 | 0.15 Other | | 0.9488 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7397 ave 7397 max 7397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43590 ave 43590 max 43590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43590 Ave neighs/atom = 375.776 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 : 906134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 906134 -405.16655 -405.16655 126.5404 310.00872 -508.93433 578.54682 -405.16655 0 906200 -405.16767 -405.16767 -33.260055 -74.229849 -41.534651 15.984334 -405.16767 0 906300 -405.16769 -405.16769 -2.139568 -6.7371626 -0.71049394 1.0289527 -405.16769 0 906400 -405.16769 -405.16769 3.1790342 3.2869798 4.1841476 2.0659753 -405.16769 0 906500 -405.16769 -405.16769 -0.33072989 -0.60323833 -1.0589008 0.66994943 -405.16769 0 906600 -405.16769 -405.16769 0.18771284 0.099620443 0.23421933 0.22929876 -405.16769 0 906700 -405.16769 -405.16769 0.07446667 0.12603788 0.039275812 0.058086316 -405.16769 0 906800 -405.16769 -405.16769 -0.12004798 0.008745056 -0.416182 0.047292988 -405.16769 0 906900 -405.16769 -405.16769 0.038395177 0.073574466 0.1131745 -0.07156344 -405.16769 0 907000 -405.16769 -405.16769 0.038165095 0.047408747 0.067332186 -0.00024565019 -405.16769 0 907100 -405.16769 -405.16769 0.018441742 0.010936511 0.027014602 0.017374113 -405.16769 0 Loop time of 19.8131 on 1 procs for 966 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.166552611 -405.167686706 -405.167686706 Force two-norm initial, final = 0.728008 3.01158e-05 Force max component initial, final = 0.493742 2.30628e-05 Final line search alpha, max atom move = 1 2.30628e-05 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.696 | 17.696 | 17.696 | 0.0 | 89.32 Neigh | 0.38874 | 0.38874 | 0.38874 | 0.0 | 1.96 Comm | 0.39017 | 0.39017 | 0.39017 | 0.0 | 1.97 Output | 0.020853 | 0.020853 | 0.020853 | 0.0 | 0.11 Modify | 0.0022924 | 0.0022924 | 0.0022924 | 0.0 | 0.01 Other | | 1.315 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7386 ave 7386 max 7386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43530 ave 43530 max 43530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43530 Ave neighs/atom = 375.259 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 : 907100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907100 -405.0644 -405.0644 213.36633 139.59329 -443.03009 943.53578 -405.0644 0 907200 -405.06709 -405.06709 16.072735 39.240579 19.013382 -10.035757 -405.06709 0 907300 -405.06711 -405.06711 1.5134793 -2.1003646 5.6542589 0.98654365 -405.06711 0 907400 -405.06711 -405.06711 0.063097431 -1.4356445 -2.1026809 3.7276177 -405.06711 0 907500 -405.06711 -405.06711 2.2745879 3.231457 2.1926682 1.3996385 -405.06711 0 907600 -405.06711 -405.06711 0.024079123 -0.1269437 -0.14971135 0.34889242 -405.06711 0 907700 -405.06711 -405.06711 0.058015128 0.18562566 -0.041370851 0.02979058 -405.06711 0 907800 -405.06711 -405.06711 0.021590039 0.04949942 -0.03218853 0.047459227 -405.06711 0 907842 -405.06711 -405.06711 -0.012950063 0.041521407 -0.079183437 -0.0011881609 -405.06711 0 Loop time of 15.7385 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 = -405.064404211 -405.067112456 -405.067112456 Force two-norm initial, final = 0.93581 8.70125e-05 Force max component initial, final = 0.805308 6.76073e-05 Final line search alpha, max atom move = 1 6.76073e-05 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.506 | 13.506 | 13.506 | 0.0 | 85.82 Neigh | 0.73115 | 0.73115 | 0.73115 | 0.0 | 4.65 Comm | 0.54468 | 0.54468 | 0.54468 | 0.0 | 3.46 Output | 0.00034285 | 0.00034285 | 0.00034285 | 0.0 | 0.00 Modify | 0.0017171 | 0.0017171 | 0.0017171 | 0.0 | 0.01 Other | | 0.9542 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7394 ave 7394 max 7394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43502 ave 43502 max 43502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43502 Ave neighs/atom = 375.017 Neighbor list builds = 94 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 907842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 907842 -404.93009 -404.93009 255.3467 -57.083111 -395.04012 1218.1633 -404.93009 0 907900 -404.9345 -404.9345 6.6208805 21.668916 21.339098 -23.145373 -404.9345 0 908000 -404.93467 -404.93467 7.4158555 -1.3958954 10.812263 12.831199 -404.93467 0 908100 -404.93469 -404.93469 -0.70569318 -0.40649085 1.4736534 -3.1842421 -404.93469 0 908200 -404.93469 -404.93469 0.75779114 -1.3902724 5.6878367 -2.0241909 -404.93469 0 908300 -404.93469 -404.93469 -0.80723156 0.74034016 -0.062690769 -3.0993441 -404.93469 0 908400 -404.93469 -404.93469 -0.19023195 -0.26345513 0.16797239 -0.4752131 -404.93469 0 908500 -404.93469 -404.93469 0.071443273 0.077753615 0.0084357416 0.12814046 -404.93469 0 908600 -404.93469 -404.93469 0.012791992 0.0302344 0.0083702085 -0.0002286338 -404.93469 0 908700 -404.93469 -404.93469 -0.0036954545 -0.0061885368 -0.0031822673 -0.0017155594 -404.93469 0 908800 -404.93469 -404.93469 0.00088715568 -0.0031959564 0.004163438 0.0016939855 -404.93469 0 908900 -404.93469 -404.93469 -0.0001346341 -0.0001336806 -0.0001361489 -0.0001340728 -404.93469 0 909000 -404.93469 -404.93469 1.0728926e-08 -4.7494525e-08 6.2745988e-08 1.6935315e-08 -404.93469 0 909100 -404.93469 -404.93469 2.2778164e-08 1.8734721e-08 4.8060251e-08 1.5395213e-09 -404.93469 0 909107 -404.93469 -404.93469 5.6202934e-09 1.754877e-08 3.94423e-09 -4.63212e-09 -404.93469 0 Loop time of 26.5598 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 = -404.930086421 -404.934686441 -404.934686441 Force two-norm initial, final = 1.14909 1.78301e-11 Force max component initial, final = 1.03987 1.49847e-11 Final line search alpha, max atom move = 1 1.49847e-11 Iterations, force evaluations = 1265 2530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.027 | 23.027 | 23.027 | 0.0 | 86.70 Neigh | 0.98641 | 0.98641 | 0.98641 | 0.0 | 3.71 Comm | 0.82372 | 0.82372 | 0.82372 | 0.0 | 3.10 Output | 0.02103 | 0.02103 | 0.02103 | 0.0 | 0.08 Modify | 0.023302 | 0.023302 | 0.023302 | 0.0 | 0.09 Other | | 1.679 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7384 ave 7384 max 7384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43470 ave 43470 max 43470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43470 Ave neighs/atom = 374.741 Neighbor list builds = 128 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 909107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909107 -404.77233 -404.77233 322.62872 -213.69357 -311.19985 1492.7796 -404.77233 0 909200 -404.77869 -404.77869 -0.5384933 12.573327 24.305969 -38.494776 -404.77869 0 909300 -404.77874 -404.77874 -9.182755 -17.198307 -18.429276 8.0793178 -404.77874 0 909400 -404.77875 -404.77875 -4.7643859 -4.0745352 -0.99629396 -9.2223285 -404.77875 0 909500 -404.77875 -404.77875 -0.18219684 -0.10201252 0.55136089 -0.99593888 -404.77875 0 909600 -404.77875 -404.77875 1.5570129 1.155891 1.0671909 2.4479569 -404.77875 0 909700 -404.77875 -404.77875 0.062514577 0.072337349 -0.13522483 0.25043121 -404.77875 0 909800 -404.77875 -404.77875 -0.11203054 0.82183711 -0.52393444 -0.63399429 -404.77875 0 909877 -404.77875 -404.77875 -0.00048621839 0.023765786 -0.029384883 0.0041604414 -404.77875 0 Loop time of 16.8671 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 = -404.772330334 -404.778747157 -404.778747157 Force two-norm initial, final = 1.37966 5.65438e-05 Force max component initial, final = 1.27457 2.50976e-05 Final line search alpha, max atom move = 1 2.50976e-05 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.001 | 14.001 | 14.001 | 0.0 | 83.01 Neigh | 1.3724 | 1.3724 | 1.3724 | 0.0 | 8.14 Comm | 0.50096 | 0.50096 | 0.50096 | 0.0 | 2.97 Output | 0.00033522 | 0.00033522 | 0.00033522 | 0.0 | 0.00 Modify | 0.0017807 | 0.0017807 | 0.0017807 | 0.0 | 0.01 Other | | 0.9903 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7384 ave 7384 max 7384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43458 ave 43458 max 43458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43458 Ave neighs/atom = 374.638 Neighbor list builds = 162 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 909877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 909877 -404.60156 -404.60156 345.95129 -353.48544 -263.22316 1654.5625 -404.60156 0 909900 -404.60843 -404.60843 -63.638915 -41.471889 44.161699 -193.60655 -404.60843 0 910000 -404.6091 -404.6091 15.51188 17.115672 12.084185 17.335784 -404.6091 0 910100 -404.60914 -404.60914 -7.3990411 -5.3516326 -10.356257 -6.4892333 -404.60914 0 910200 -404.60915 -404.60915 -0.71593846 -0.77474933 -3.3203482 1.9472821 -404.60915 0 910300 -404.60915 -404.60915 0.74664269 0.47650119 0.80341606 0.9600108 -404.60915 0 910400 -404.60915 -404.60915 -0.21867726 -0.75444372 -0.42794726 0.5263592 -404.60915 0 910500 -404.60915 -404.60915 -0.56176076 -0.52167747 -0.46417645 -0.69942835 -404.60915 0 910600 -404.60915 -404.60915 -0.022474658 -0.00052361758 -0.078313503 0.011413148 -404.60915 0 910700 -404.60915 -404.60915 -0.00063416259 -0.0058990394 -0.0014816953 0.0054782469 -404.60915 0 910800 -404.60915 -404.60915 0.0048635561 0.008846777 0.006134726 -0.00039083462 -404.60915 0 910900 -404.60915 -404.60915 -0.0012415165 -0.0010744361 -0.0017101351 -0.00093997824 -404.60915 0 911000 -404.60915 -404.60915 6.8524681e-08 -8.5102567e-08 1.7392847e-07 1.1674814e-07 -404.60915 0 911100 -404.60915 -404.60915 1.8864159e-08 -2.208071e-08 1.8096789e-08 6.0576399e-08 -404.60915 0 911200 -404.60915 -404.60915 5.4484185e-10 9.5953664e-10 -6.5290298e-10 1.3278919e-09 -404.60915 0 911226 -404.60915 -404.60915 2.4362123e-09 4.0915431e-09 8.0752654e-09 -4.8581714e-09 -404.60915 0 Loop time of 28.4978 on 1 procs for 1349 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.601555962 -404.609149356 -404.609149356 Force two-norm initial, final = 1.53298 9.06726e-12 Force max component initial, final = 1.41307 6.89871e-12 Final line search alpha, max atom move = 1 6.89871e-12 Iterations, force evaluations = 1349 2698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.805 | 24.805 | 24.805 | 0.0 | 87.04 Neigh | 1.2384 | 1.2384 | 1.2384 | 0.0 | 4.35 Comm | 0.7203 | 0.7203 | 0.7203 | 0.0 | 2.53 Output | 0.00069475 | 0.00069475 | 0.00069475 | 0.0 | 0.00 Modify | 0.0030932 | 0.0030932 | 0.0030932 | 0.0 | 0.01 Other | | 1.731 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7384 ave 7384 max 7384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43439 ave 43439 max 43439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43439 Ave neighs/atom = 374.474 Neighbor list builds = 161 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 : 911226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 911226 -404.42714 -404.42714 360.78053 -453.59336 -203.95716 1739.8921 -404.42714 0 911300 -404.43506 -404.43506 13.423913 94.177033 -29.55638 -24.348914 -404.43506 0 911400 -404.4352 -404.4352 -3.9705288 -4.1232483 -6.297183 -1.4911551 -404.4352 0 911500 -404.4352 -404.4352 -4.6083835 -6.012288 -3.5818998 -4.2309626 -404.4352 0 911600 -404.4352 -404.4352 -0.76294741 0.19159779 -0.94230457 -1.5381354 -404.4352 0 911700 -404.4352 -404.4352 -0.56378315 -0.3558596 -1.7161846 0.38069473 -404.4352 0 911800 -404.4352 -404.4352 -0.194151 -0.029502348 0.14285472 -0.69580538 -404.4352 0 911900 -404.4352 -404.4352 -0.262042 -0.01212653 -0.0022659084 -0.77173355 -404.4352 0 912000 -404.4352 -404.4352 0.056838387 0.1292736 0.041055756 0.00018580427 -404.4352 0 912100 -404.4352 -404.4352 -0.083523124 0.19975748 0.096735368 -0.54706222 -404.4352 0 912200 -404.4352 -404.4352 -0.0074595099 -0.008619779 -0.0095950688 -0.0041636819 -404.4352 0 912300 -404.4352 -404.4352 -0.001776747 -0.0025972369 -0.0011833378 -0.0015496661 -404.4352 0 912400 -404.4352 -404.4352 1.035352e-06 1.8661335e-06 4.6663442e-07 7.732882e-07 -404.4352 0 912500 -404.4352 -404.4352 -1.06262e-08 -3.1810412e-08 5.4375762e-09 -5.505764e-09 -404.4352 0 912526 -404.4352 -404.4352 -2.116899e-10 -2.6156497e-10 2.1934258e-09 -2.5669305e-09 -404.4352 0 Loop time of 27.214 on 1 procs for 1300 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.427140971 -404.435203368 -404.435203368 Force two-norm initial, final = 1.61752 3.78591e-12 Force max component initial, final = 1.48636 2.19241e-12 Final line search alpha, max atom move = 1 2.19241e-12 Iterations, force evaluations = 1300 2600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.605 | 23.605 | 23.605 | 0.0 | 86.74 Neigh | 0.98499 | 0.98499 | 0.98499 | 0.0 | 3.62 Comm | 0.82605 | 0.82605 | 0.82605 | 0.0 | 3.04 Output | 0.00064969 | 0.00064969 | 0.00064969 | 0.0 | 0.00 Modify | 0.023311 | 0.023311 | 0.023311 | 0.0 | 0.09 Other | | 1.774 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7393 ave 7393 max 7393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43387 ave 43387 max 43387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43387 Ave neighs/atom = 374.026 Neighbor list builds = 124 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 912526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 912526 -404.25728 -404.25728 344.24369 -528.99082 -151.43263 1713.1545 -404.25728 0 912600 -404.26487 -404.26487 -60.944525 -138.79696 -171.16749 127.13087 -404.26487 0 912700 -404.26495 -404.26495 4.5468554 0.99517338 8.0056046 4.6397883 -404.26495 0 912800 -404.26496 -404.26496 -1.6616554 -1.673848 -2.8140198 -0.49709821 -404.26496 0 912900 -404.26496 -404.26496 1.6147616 2.8860428 1.5611383 0.39710368 -404.26496 0 913000 -404.26496 -404.26496 0.26324761 0.1971783 0.53855721 0.054007328 -404.26496 0 913100 -404.26496 -404.26496 -0.29606261 -0.30959934 -0.33787419 -0.24071431 -404.26496 0 913200 -404.26496 -404.26496 -0.38267195 -0.50905897 -0.51022497 -0.12873192 -404.26496 0 913300 -404.26496 -404.26496 0.17316515 0.21706454 0.22017573 0.08225517 -404.26496 0 913400 -404.26496 -404.26496 0.15905378 0.22539187 0.23073049 0.021038988 -404.26496 0 913500 -404.26496 -404.26496 0.13422234 0.19791947 0.20294173 0.0018058119 -404.26496 0 913600 -404.26496 -404.26496 -0.011318713 0.0025830901 0.0037380213 -0.040277249 -404.26496 0 913700 -404.26496 -404.26496 0.0062970782 0.0083906216 0.0085328557 0.0019677574 -404.26496 0 913800 -404.26496 -404.26496 8.1933049e-05 -0.0003641135 -0.00046370718 0.0010736198 -404.26496 0 913900 -404.26496 -404.26496 2.6924074e-07 -7.6717954e-08 1.9893535e-06 -1.1049133e-06 -404.26496 0 913947 -404.26496 -404.26496 -1.2609209e-08 -2.7082981e-07 -2.7305515e-08 2.603077e-07 -404.26496 0 Loop time of 29.2052 on 1 procs for 1421 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.257278029 -404.264956333 -404.264956333 Force two-norm initial, final = 1.60705 3.36168e-10 Force max component initial, final = 1.46398 2.31571e-10 Final line search alpha, max atom move = 1 2.31571e-10 Iterations, force evaluations = 1421 2842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.681 | 25.681 | 25.681 | 0.0 | 87.93 Neigh | 0.76618 | 0.76618 | 0.76618 | 0.0 | 2.62 Comm | 0.84864 | 0.84864 | 0.84864 | 0.0 | 2.91 Output | 0.00070739 | 0.00070739 | 0.00070739 | 0.0 | 0.00 Modify | 0.02359 | 0.02359 | 0.02359 | 0.0 | 0.08 Other | | 1.886 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7393 ave 7393 max 7393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43358 ave 43358 max 43358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43358 Ave neighs/atom = 373.776 Neighbor list builds = 93 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 913947 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 913947 -404.23543 -404.23543 54.693374 0.6031059 -120.34507 283.82208 -404.23543 0 914000 -404.23564 -404.23564 12.044752 11.11741 14.181131 10.835716 -404.23564 0 914100 -404.23565 -404.23565 4.2789883 -1.6589226 9.4550068 5.0408807 -404.23565 0 914200 -404.23565 -404.23565 0.33526673 -0.71106643 -1.7486509 3.4655175 -404.23565 0 914300 -404.23565 -404.23565 -0.096279454 -1.8786854 1.1834985 0.40634859 -404.23565 0 914400 -404.23565 -404.23565 -0.12181498 0.00053305791 0.075509241 -0.44148723 -404.23565 0 914500 -404.23565 -404.23565 -0.20946101 -0.052543807 0.026894007 -0.60273324 -404.23565 0 914600 -404.23565 -404.23565 0.0003574536 0.014148613 0.015108051 -0.028184303 -404.23565 0 914700 -404.23565 -404.23565 0.010365381 0.023308389 -0.0028072354 0.01059499 -404.23565 0 914725 -404.23565 -404.23565 -1.6903161e-05 -0.016593924 0.007386134 0.0091570803 -404.23565 0 Loop time of 16.0149 on 1 procs for 778 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.235430609 -404.235649742 -404.235649742 Force two-norm initial, final = 0.274619 1.74819e-05 Force max component initial, final = 0.242618 1.41859e-05 Final line search alpha, max atom move = 1 1.41859e-05 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.327 | 14.327 | 14.327 | 0.0 | 89.46 Neigh | 0.3673 | 0.3673 | 0.3673 | 0.0 | 2.29 Comm | 0.51394 | 0.51394 | 0.51394 | 0.0 | 3.21 Output | 0.00043082 | 0.00043082 | 0.00043082 | 0.0 | 0.00 Modify | 0.022192 | 0.022192 | 0.022192 | 0.0 | 0.14 Other | | 0.784 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7393 ave 7393 max 7393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 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 : 914725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 914725 -404.06682 -404.06682 348.83818 -520.93362 -110.80967 1678.2578 -404.06682 0 914800 -404.07358 -404.07358 4.7262036 -67.780817 29.901183 52.058245 -404.07358 0 914900 -404.07385 -404.07385 15.874079 20.48465 9.1514128 17.986173 -404.07385 0 915000 -404.07385 -404.07385 3.4401536 5.6916021 3.4707867 1.1580719 -404.07385 0 915100 -404.07386 -404.07386 -4.6850854 -4.6168054 -6.2236478 -3.2148029 -404.07386 0 915200 -404.07386 -404.07386 0.1217452 0.13353402 0.23269262 -0.00099103906 -404.07386 0 915300 -404.07386 -404.07386 0.045809155 -0.0083025133 0.12896071 0.016769271 -404.07386 0 915323 -404.07386 -404.07386 0.01441357 -0.068946255 -0.071483857 0.18367082 -404.07386 0 Loop time of 12.9843 on 1 procs for 598 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.066815439 -404.073855872 -404.073855872 Force two-norm initial, final = 1.57031 0.000224542 Force max component initial, final = 1.43473 0.000156993 Final line search alpha, max atom move = 1 0.000156993 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.082 | 11.082 | 11.082 | 0.0 | 85.35 Neigh | 0.85832 | 0.85832 | 0.85832 | 0.0 | 6.61 Comm | 0.27842 | 0.27842 | 0.27842 | 0.0 | 2.14 Output | 0.00028443 | 0.00028443 | 0.00028443 | 0.0 | 0.00 Modify | 0.0013347 | 0.0013347 | 0.0013347 | 0.0 | 0.01 Other | | 0.7637 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7403 ave 7403 max 7403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43322 ave 43322 max 43322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43322 Ave neighs/atom = 373.466 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 : 915323 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915323 -403.92323 -403.92323 306.99698 -506.40456 -83.71385 1511.1094 -403.92323 0 915400 -403.92879 -403.92879 11.119689 36.43588 -15.379644 12.30283 -403.92879 0 915500 -403.9289 -403.9289 1.5918991 -9.5235592 15.783208 -1.4839512 -403.9289 0 915600 -403.9289 -403.9289 2.7807721 8.0337499 -1.2678631 1.5764296 -403.9289 0 915700 -403.9289 -403.9289 -0.32785 -0.41061293 -0.49476335 -0.078173727 -403.9289 0 915800 -403.9289 -403.9289 0.018314314 0.15599253 -0.15725223 0.056202648 -403.9289 0 915900 -403.9289 -403.9289 0.0026453812 0.0040246548 0.008048282 -0.004136793 -403.9289 0 915979 -403.9289 -403.9289 -3.2364928e-05 5.4685111e-05 -3.8376803e-05 -0.00011340309 -403.9289 0 Loop time of 13.9609 on 1 procs for 656 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.923226175 -403.92889891 -403.92889891 Force two-norm initial, final = 1.42242 1.2887e-07 Force max component initial, final = 1.29224 9.69651e-08 Final line search alpha, max atom move = 1 9.69651e-08 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.007 | 12.007 | 12.007 | 0.0 | 86.00 Neigh | 0.65865 | 0.65865 | 0.65865 | 0.0 | 4.72 Comm | 0.36615 | 0.36615 | 0.36615 | 0.0 | 2.62 Output | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 0.00 Modify | 0.0015252 | 0.0015252 | 0.0015252 | 0.0 | 0.01 Other | | 0.9276 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7422 ave 7422 max 7422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 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 : 915979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 915979 -403.80039 -403.80039 238.03712 -477.67391 -84.618773 1276.404 -403.80039 0 916000 -403.80409 -403.80409 -7.852005 2.7677731 -28.394257 2.0704691 -403.80409 0 916100 -403.80447 -403.80447 -1.7718217 5.4451872 -13.47315 2.7124981 -403.80447 0 916200 -403.80448 -403.80448 1.0064093 2.7729058 -1.1556942 1.4020162 -403.80448 0 916300 -403.80448 -403.80448 -0.82912173 -2.9599763 0.24486504 0.22774605 -403.80448 0 916400 -403.80448 -403.80448 -0.1279318 -0.5871758 -0.30881277 0.51219319 -403.80448 0 916500 -403.80448 -403.80448 -0.50481735 -0.72973512 -0.94092768 0.15621075 -403.80448 0 916600 -403.80448 -403.80448 -0.32650523 -0.592168 -0.58051584 0.19316817 -403.80448 0 916700 -403.80448 -403.80448 0.021969623 0.14602715 0.043926601 -0.12404488 -403.80448 0 916800 -403.80448 -403.80448 0.0084142042 0.049133319 -0.020857773 -0.0030329326 -403.80448 0 916900 -403.80448 -403.80448 0.010691942 0.026463686 0.00056041875 0.0050517204 -403.80448 0 917000 -403.80448 -403.80448 0.012264014 0.014196147 0.0051010855 0.017494808 -403.80448 0 917095 -403.80448 -403.80448 -2.0904419e-05 0.00012184558 -0.00012495609 -5.9602753e-05 -403.80448 0 Loop time of 23.1314 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 = energy tolerance Energy initial, next-to-last, final = -403.800386786 -403.804478305 -403.804478305 Force two-norm initial, final = 1.21726 2.24251e-07 Force max component initial, final = 1.09185 1.06907e-07 Final line search alpha, max atom move = 1 1.06907e-07 Iterations, force evaluations = 1116 2232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.337 | 20.337 | 20.337 | 0.0 | 87.92 Neigh | 0.6954 | 0.6954 | 0.6954 | 0.0 | 3.01 Comm | 0.63708 | 0.63708 | 0.63708 | 0.0 | 2.75 Output | 0.00058508 | 0.00058508 | 0.00058508 | 0.0 | 0.00 Modify | 0.022938 | 0.022938 | 0.022938 | 0.0 | 0.10 Other | | 1.438 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7423 ave 7423 max 7423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 Neighbor list builds = 91 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 917095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 917095 -403.70044 -403.70044 197.5192 -391.07824 -58.949086 1042.5849 -403.70044 0 917100 -403.70229 -403.70229 33.163027 -31.135373 45.3543 85.270154 -403.70229 0 917200 -403.70314 -403.70314 1.0929627 6.3193606 -8.0666672 5.0261946 -403.70314 0 917300 -403.70315 -403.70315 -0.007160448 -8.9592873 3.1942113 5.7435947 -403.70315 0 917400 -403.70315 -403.70315 -0.63861355 0.55358463 -1.922749 -0.54667626 -403.70315 0 917500 -403.70315 -403.70315 0.18894238 0.042304198 -0.11200368 0.63652663 -403.70315 0 917600 -403.70315 -403.70315 0.23678039 0.39869394 0.46319451 -0.15154728 -403.70315 0 917700 -403.70315 -403.70315 -0.0016287536 -0.002263326 -0.002741823 0.00011888835 -403.70315 0 917800 -403.70315 -403.70315 -2.6001994e-07 -1.6578054e-06 6.3516181e-07 2.4258378e-07 -403.70315 0 917900 -403.70315 -403.70315 -2.715486e-08 -1.6711412e-08 -2.2833597e-08 -4.191957e-08 -403.70315 0 918000 -403.70315 -403.70315 -1.106607e-08 -2.177455e-08 -1.0552518e-08 -8.7114313e-10 -403.70315 0 918043 -403.70315 -403.70315 -1.9287942e-09 -4.3772952e-09 2.2047491e-09 -3.6138365e-09 -403.70315 0 Loop time of 19.5672 on 1 procs for 948 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.700437967 -403.70314715 -403.70314715 Force two-norm initial, final = 0.993975 5.85963e-12 Force max component initial, final = 0.892049 3.74653e-12 Final line search alpha, max atom move = 1 3.74653e-12 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.525 | 17.525 | 17.525 | 0.0 | 89.56 Neigh | 0.49735 | 0.49735 | 0.49735 | 0.0 | 2.54 Comm | 0.38862 | 0.38862 | 0.38862 | 0.0 | 1.99 Output | 0.00048876 | 0.00048876 | 0.00048876 | 0.0 | 0.00 Modify | 0.022574 | 0.022574 | 0.022574 | 0.0 | 0.12 Other | | 1.133 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7424 ave 7424 max 7424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 918043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 918043 -403.62508 -403.62508 150.1814 -299.59679 -39.960859 790.10184 -403.62508 0 918100 -403.6266 -403.6266 18.464197 -25.049233 0.61653866 79.825284 -403.6266 0 918200 -403.62663 -403.62663 -2.4685711 3.7941665 -10.834918 -0.36496154 -403.62663 0 918300 -403.62663 -403.62663 -2.6135976 -0.20568753 -0.96082937 -6.6742759 -403.62663 0 918400 -403.62663 -403.62663 0.97850694 2.4764024 -0.51175912 0.97087756 -403.62663 0 918500 -403.62663 -403.62663 0.36642919 0.60466742 0.61813711 -0.12351695 -403.62663 0 918600 -403.62663 -403.62663 0.37760871 0.48762456 0.54949955 0.095702032 -403.62663 0 918700 -403.62663 -403.62663 0.21934103 0.29677067 0.32741242 0.033840006 -403.62663 0 918800 -403.62663 -403.62663 0.039351267 0.080739775 0.023001969 0.014312058 -403.62663 0 918900 -403.62663 -403.62663 0.0014932487 -0.0060876447 0.0057036232 0.0048637676 -403.62663 0 919000 -403.62663 -403.62663 -0.00061549496 0.0067059703 -0.0035726224 -0.0049798327 -403.62663 0 919100 -403.62663 -403.62663 -0.00013975488 -3.0590022e-05 -0.0001764935 -0.00021218112 -403.62663 0 919200 -403.62663 -403.62663 -7.0265043e-07 -5.2123253e-07 -5.3595509e-07 -1.0507637e-06 -403.62663 0 919209 -403.62663 -403.62663 1.1880593e-08 -2.1492343e-07 4.5971926e-08 2.0459329e-07 -403.62663 0 Loop time of 23.9617 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 = energy tolerance Energy initial, next-to-last, final = -403.625083896 -403.626632559 -403.626632559 Force two-norm initial, final = 0.753711 3.50497e-10 Force max component initial, final = 0.676154 1.83975e-10 Final line search alpha, max atom move = 1 1.83975e-10 Iterations, force evaluations = 1166 2332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.02 | 21.02 | 21.02 | 0.0 | 87.73 Neigh | 0.6844 | 0.6844 | 0.6844 | 0.0 | 2.86 Comm | 0.73754 | 0.73754 | 0.73754 | 0.0 | 3.08 Output | 0.00056291 | 0.00056291 | 0.00056291 | 0.0 | 0.00 Modify | 0.023067 | 0.023067 | 0.023067 | 0.0 | 0.10 Other | | 1.496 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 78 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 919209 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919209 -403.57551 -403.57551 93.85635 -201.70672 -27.78531 511.06108 -403.57551 0 919300 -403.57617 -403.57617 9.4891269 16.32375 8.4992515 3.6443788 -403.57617 0 919400 -403.57618 -403.57618 -1.4865032 -2.2519784 -0.61640398 -1.5911274 -403.57618 0 919500 -403.57618 -403.57618 0.57621538 0.51040406 0.61738344 0.60085865 -403.57618 0 919600 -403.57618 -403.57618 -0.61404246 -1.0569933 -0.95587346 0.17073939 -403.57618 0 919700 -403.57618 -403.57618 0.026283792 0.12769796 -0.093578405 0.04473182 -403.57618 0 919800 -403.57618 -403.57618 -0.0021090928 -0.037038107 0.035376562 -0.0046657337 -403.57618 0 919900 -403.57618 -403.57618 -8.1663434e-06 -1.046315e-05 -1.335326e-05 -6.8261974e-07 -403.57618 0 919910 -403.57618 -403.57618 -5.5063594e-06 9.8326446e-07 -1.4332448e-05 -3.1698945e-06 -403.57618 0 Loop time of 14.5899 on 1 procs for 701 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.575512309 -403.576178808 -403.576178808 Force two-norm initial, final = 0.490692 4.60398e-08 Force max component initial, final = 0.437424 1.22682e-08 Final line search alpha, max atom move = 1 1.22682e-08 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.887 | 12.887 | 12.887 | 0.0 | 88.33 Neigh | 0.44917 | 0.44917 | 0.44917 | 0.0 | 3.08 Comm | 0.37034 | 0.37034 | 0.37034 | 0.0 | 2.54 Output | 0.00035477 | 0.00035477 | 0.00035477 | 0.0 | 0.00 Modify | 0.0016048 | 0.0016048 | 0.0016048 | 0.0 | 0.01 Other | | 0.881 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 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 : 919910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 919910 -403.55233 -403.55233 63.862535 -76.398042 -0.20096964 268.18662 -403.55233 0 920000 -403.5525 -403.5525 -1.1414015 -2.9445592 2.8392132 -3.3188584 -403.5525 0 920100 -403.5525 -403.5525 -1.4328452 -1.1861289 -1.035426 -2.0769806 -403.5525 0 920200 -403.5525 -403.5525 -0.2925094 -0.62019256 -0.57022622 0.31289057 -403.5525 0 920300 -403.5525 -403.5525 0.023412344 -0.27007389 0.086887547 0.25342338 -403.5525 0 920400 -403.5525 -403.5525 -0.025626077 -0.005469005 -0.027714813 -0.043694413 -403.5525 0 920500 -403.5525 -403.5525 -0.00061639208 0.0010353698 -0.0013454672 -0.0015390788 -403.5525 0 920600 -403.5525 -403.5525 -0.00013813266 -0.0005744637 -8.2810074e-05 0.00024287579 -403.5525 0 920700 -403.5525 -403.5525 -1.4175091e-06 -1.7080392e-06 -1.0589123e-06 -1.4855758e-06 -403.5525 0 920800 -403.5525 -403.5525 -6.9452392e-09 -1.0878623e-08 -1.3008506e-09 -8.6562435e-09 -403.5525 0 920831 -403.5525 -403.5525 2.8505947e-09 -8.5750941e-09 9.8490388e-09 7.2778395e-09 -403.5525 0 Loop time of 18.7226 on 1 procs for 921 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.552332832 -403.552502326 -403.552502326 Force two-norm initial, final = 0.248087 1.30581e-11 Force max component initial, final = 0.229567 8.43114e-12 Final line search alpha, max atom move = 1 8.43114e-12 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.825 | 16.825 | 16.825 | 0.0 | 89.87 Neigh | 0.21685 | 0.21685 | 0.21685 | 0.0 | 1.16 Comm | 0.59313 | 0.59313 | 0.59313 | 0.0 | 3.17 Output | 0.00046611 | 0.00046611 | 0.00046611 | 0.0 | 0.00 Modify | 0.02253 | 0.02253 | 0.02253 | 0.0 | 0.12 Other | | 1.064 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 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 : 920831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 920831 -403.55599 -403.55599 2.414395 27.653146 5.7451649 -26.155126 -403.55599 0 920900 -403.55601 -403.55601 2.1200828 6.1673313 -3.1972845 3.3902015 -403.55601 0 921000 -403.55601 -403.55601 -0.97940725 -0.57551699 0.078731467 -2.4414362 -403.55601 0 921100 -403.55601 -403.55601 -0.6902187 -1.4939194 -1.535738 0.95900124 -403.55601 0 921200 -403.55601 -403.55601 -0.11962116 -0.044340512 -0.065349483 -0.24917347 -403.55601 0 921300 -403.55601 -403.55601 -0.043307442 0.0067402587 -0.097951627 -0.038710958 -403.55601 0 921400 -403.55601 -403.55601 -0.00067417742 0.035387217 0.024696841 -0.062106591 -403.55601 0 921500 -403.55601 -403.55601 2.7526169e-05 0.00010393228 8.3261277e-05 -0.00010461505 -403.55601 0 921600 -403.55601 -403.55601 -8.5730377e-07 -2.1983653e-06 -4.8545877e-06 4.4810416e-06 -403.55601 0 921677 -403.55601 -403.55601 -6.0309877e-08 2.575494e-08 -6.3726226e-08 -1.4295834e-07 -403.55601 0 Loop time of 17.107 on 1 procs for 846 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.555994348 -403.556012722 -403.556012722 Force two-norm initial, final = 0.0401704 1.44199e-10 Force max component initial, final = 0.0236725 1.2238e-10 Final line search alpha, max atom move = 1 1.2238e-10 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.315 | 15.315 | 15.315 | 0.0 | 89.52 Neigh | 0.090433 | 0.090433 | 0.090433 | 0.0 | 0.53 Comm | 0.45928 | 0.45928 | 0.45928 | 0.0 | 2.68 Output | 0.00039196 | 0.00039196 | 0.00039196 | 0.0 | 0.00 Modify | 0.0019209 | 0.0019209 | 0.0019209 | 0.0 | 0.01 Other | | 1.24 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43280 ave 43280 max 43280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43280 Ave neighs/atom = 373.103 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 : 921677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 921677 -403.58652 -403.58652 -61.792482 116.75552 8.6323622 -310.76533 -403.58652 0 921700 -403.58674 -403.58674 -24.043916 -26.526336 -42.39228 -3.2131337 -403.58674 0 921800 -403.58678 -403.58678 9.3146374 1.1133469 24.886471 1.9440944 -403.58678 0 921900 -403.58678 -403.58678 0.8621115 -0.9875831 1.29401 2.2799076 -403.58678 0 922000 -403.58678 -403.58678 -0.42014964 -0.37349533 -0.48030675 -0.40664683 -403.58678 0 922100 -403.58678 -403.58678 -0.40739337 -0.20941052 -0.73009826 -0.28267134 -403.58678 0 922200 -403.58678 -403.58678 0.039359113 -0.15338267 0.15438211 0.11707791 -403.58678 0 922291 -403.58678 -403.58678 1.2587628e-05 0.0011282114 -0.0099043238 0.0088138753 -403.58678 0 Loop time of 13.0061 on 1 procs for 614 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.586517761 -403.586782159 -403.586782159 Force two-norm initial, final = 0.29656 1.21324e-05 Force max component initial, final = 0.266031 8.47821e-06 Final line search alpha, max atom move = 1 8.47821e-06 Iterations, force evaluations = 614 1228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.182 | 11.182 | 11.182 | 0.0 | 85.97 Neigh | 0.62323 | 0.62323 | 0.62323 | 0.0 | 4.79 Comm | 0.39805 | 0.39805 | 0.39805 | 0.0 | 3.06 Output | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.00 Modify | 0.0014708 | 0.0014708 | 0.0014708 | 0.0 | 0.01 Other | | 0.8013 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43296 ave 43296 max 43296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43296 Ave neighs/atom = 373.241 Neighbor list builds = 72 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 922291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922291 -403.6435 -403.6435 -121.06366 212.43861 16.010317 -591.63991 -403.6435 0 922300 -403.64418 -403.64418 -179.68922 -202.8415 -84.302118 -251.92402 -403.64418 0 922400 -403.64436 -403.64436 -3.2574826 -6.7355456 -7.4173429 4.3804406 -403.64436 0 922500 -403.64438 -403.64438 -0.16800771 1.2037183 -0.96302956 -0.74471184 -403.64438 0 922600 -403.64438 -403.64438 -0.24148486 -0.20288255 -0.059386826 -0.46218522 -403.64438 0 922700 -403.64438 -403.64438 0.7171415 0.64979109 0.72624652 0.77538689 -403.64438 0 922800 -403.64438 -403.64438 0.00066539322 0.00057357132 0.00030697313 0.0011156352 -403.64438 0 922843 -403.64438 -403.64438 -0.00033337944 -0.00024995784 -0.00045359018 -0.00029659029 -403.64438 0 Loop time of 11.9977 on 1 procs for 552 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.643502553 -403.644379403 -403.644379403 Force two-norm initial, final = 0.55974 1.21483e-06 Force max component initial, final = 0.506441 3.88237e-07 Final line search alpha, max atom move = 1 3.88237e-07 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.104 | 10.104 | 10.104 | 0.0 | 84.22 Neigh | 0.87003 | 0.87003 | 0.87003 | 0.0 | 7.25 Comm | 0.29341 | 0.29341 | 0.29341 | 0.0 | 2.45 Output | 0.00032663 | 0.00032663 | 0.00032663 | 0.0 | 0.00 Modify | 0.0012441 | 0.0012441 | 0.0012441 | 0.0 | 0.01 Other | | 0.7287 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7442 ave 7442 max 7442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43312 ave 43312 max 43312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43312 Ave neighs/atom = 373.379 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 : 922843 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 922843 -403.72608 -403.72608 -171.04198 309.72473 28.567907 -851.41859 -403.72608 0 922900 -403.72784 -403.72784 -23.774444 -3.3224206 -21.779427 -46.221484 -403.72784 0 923000 -403.72789 -403.72789 7.7403421 7.6719862 9.4807111 6.068329 -403.72789 0 923100 -403.7279 -403.7279 1.5589858 1.5078189 0.8834247 2.2857138 -403.7279 0 923200 -403.7279 -403.7279 -1.2994437 -0.93686055 -4.1504495 1.1889791 -403.7279 0 923300 -403.7279 -403.7279 -0.0020358103 0.073635702 -0.034077719 -0.045665414 -403.7279 0 923400 -403.7279 -403.7279 -0.09648436 -0.085253435 -0.074710195 -0.12948945 -403.7279 0 923500 -403.7279 -403.7279 -0.035001943 -0.050781524 -0.067707334 0.01348303 -403.7279 0 923600 -403.7279 -403.7279 -0.0039017497 -0.0028516255 -0.0075320671 -0.0013215565 -403.7279 0 923700 -403.7279 -403.7279 2.5702313e-06 -2.8509956e-05 1.054461e-05 2.567604e-05 -403.7279 0 923800 -403.7279 -403.7279 8.9740574e-07 1.2297938e-06 1.2116566e-06 2.5076674e-07 -403.7279 0 923869 -403.7279 -403.7279 -3.286628e-09 -1.3990182e-09 8.2133393e-09 -1.6674205e-08 -403.7279 0 Loop time of 21.8615 on 1 procs for 1026 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.726080558 -403.72790143 -403.72790143 Force two-norm initial, final = 0.806416 1.6286e-11 Force max component initial, final = 0.72872 1.42722e-11 Final line search alpha, max atom move = 1 1.42722e-11 Iterations, force evaluations = 1026 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.641 | 18.641 | 18.641 | 0.0 | 85.27 Neigh | 1.1222 | 1.1222 | 1.1222 | 0.0 | 5.13 Comm | 0.74557 | 0.74557 | 0.74557 | 0.0 | 3.41 Output | 0.00053072 | 0.00053072 | 0.00053072 | 0.0 | 0.00 Modify | 0.0024064 | 0.0024064 | 0.0024064 | 0.0 | 0.01 Other | | 1.35 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7441 ave 7441 max 7441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43296 ave 43296 max 43296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43296 Ave neighs/atom = 373.241 Neighbor list builds = 145 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 : 923869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 923869 -403.83287 -403.83287 -216.61201 380.71346 52.895826 -1083.4453 -403.83287 0 923900 -403.83561 -403.83561 158.26305 200.95548 256.16207 17.6716 -403.83561 0 924000 -403.83589 -403.83589 -1.0280556 -0.051339468 -6.6328565 3.6000293 -403.83589 0 924100 -403.8359 -403.8359 -1.3476913 -6.7194384 -1.6831986 4.359563 -403.8359 0 924200 -403.8359 -403.8359 0.73769716 1.3359193 1.8623761 -0.98520396 -403.8359 0 924300 -403.8359 -403.8359 -0.25757004 -0.49692778 0.75822716 -1.0340095 -403.8359 0 924400 -403.8359 -403.8359 0.072771611 -0.42327125 0.098753511 0.54283257 -403.8359 0 924500 -403.8359 -403.8359 0.012314935 0.00045333869 0.0016111913 0.034880274 -403.8359 0 924600 -403.8359 -403.8359 -0.01746271 0.0031679074 -0.012648294 -0.042907744 -403.8359 0 924700 -403.8359 -403.8359 -0.0052892041 -0.0048547561 -0.0013764076 -0.0096364486 -403.8359 0 924800 -403.8359 -403.8359 -0.0073251285 -0.0046850322 0.0014240362 -0.01871439 -403.8359 0 924900 -403.8359 -403.8359 -0.0012448334 4.2834486e-05 -0.0014178339 -0.002359501 -403.8359 0 925000 -403.8359 -403.8359 2.7579252e-07 -4.1784279e-06 3.9112721e-06 1.0945334e-06 -403.8359 0 925100 -403.8359 -403.8359 3.4135512e-08 6.9303725e-09 2.2854214e-08 7.2621951e-08 -403.8359 0 925134 -403.8359 -403.8359 5.8731241e-09 -6.6692801e-09 1.4418298e-08 9.870354e-09 -403.8359 0 Loop time of 26.6011 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 = -403.832870326 -403.835904204 -403.835904204 Force two-norm initial, final = 1.02333 1.92557e-11 Force max component initial, final = 0.927145 1.23362e-11 Final line search alpha, max atom move = 1 1.23362e-11 Iterations, force evaluations = 1265 2530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.922 | 22.922 | 22.922 | 0.0 | 86.17 Neigh | 0.98965 | 0.98965 | 0.98965 | 0.0 | 3.72 Comm | 0.75105 | 0.75105 | 0.75105 | 0.0 | 2.82 Output | 0.00065637 | 0.00065637 | 0.00065637 | 0.0 | 0.00 Modify | 0.035445 | 0.035445 | 0.035445 | 0.0 | 0.13 Other | | 1.902 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7440 ave 7440 max 7440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43276 ave 43276 max 43276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43276 Ave neighs/atom = 373.069 Neighbor list builds = 129 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 : 925134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 925134 -403.96226 -403.96226 -255.11547 448.69785 73.204115 -1287.2484 -403.96226 0 925200 -403.96644 -403.96644 7.4163566 2.4113728 27.542412 -7.704715 -403.96644 0 925300 -403.96661 -403.96661 -1.2612516 -1.2528127 2.1955314 -4.7264736 -403.96661 0 925400 -403.96661 -403.96661 0.66805384 3.9612839 0.1352295 -2.0923519 -403.96661 0 925500 -403.96661 -403.96661 -2.7730749 -2.6540786 -4.2390814 -1.4260648 -403.96661 0 925600 -403.96661 -403.96661 0.0060312329 0.079338586 0.79407643 -0.85532132 -403.96661 0 925700 -403.96661 -403.96661 -0.028687708 -0.028111561 -0.027068764 -0.030882798 -403.96661 0 925800 -403.96661 -403.96661 0.020550357 -0.005741504 0.022843743 0.044548832 -403.96661 0 925900 -403.96661 -403.96661 5.0777214e-05 4.4234411e-05 5.4629797e-05 5.3467435e-05 -403.96661 0 926000 -403.96661 -403.96661 -3.9130476e-08 8.3252358e-08 -1.2548386e-07 -7.5159924e-08 -403.96661 0 926007 -403.96661 -403.96661 1.4229194e-08 2.1810732e-08 1.2478955e-08 8.3978947e-09 -403.96661 0 Loop time of 18.3467 on 1 procs for 873 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.962261437 -403.966614473 -403.966614473 Force two-norm initial, final = 1.2156 2.52401e-11 Force max component initial, final = 1.1013 1.86518e-11 Final line search alpha, max atom move = 1 1.86518e-11 Iterations, force evaluations = 873 1746 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.811 | 15.811 | 15.811 | 0.0 | 86.18 Neigh | 0.77263 | 0.77263 | 0.77263 | 0.0 | 4.21 Comm | 0.62052 | 0.62052 | 0.62052 | 0.0 | 3.38 Output | 0.00043583 | 0.00043583 | 0.00043583 | 0.0 | 0.00 Modify | 0.02232 | 0.02232 | 0.02232 | 0.0 | 0.12 Other | | 1.12 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7421 ave 7421 max 7421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43256 ave 43256 max 43256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43256 Ave neighs/atom = 372.897 Neighbor list builds = 88 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 926007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926007 -404.11138 -404.11138 -302.22001 461.64911 99.597971 -1467.9071 -404.11138 0 926100 -404.11694 -404.11694 1.102051 21.474035 67.976552 -86.144434 -404.11694 0 926200 -404.11712 -404.11712 -2.2485297 1.3894129 -1.9144003 -6.2206018 -404.11712 0 926300 -404.11712 -404.11712 1.9281604 2.0962695 1.7641153 1.9240963 -404.11712 0 926400 -404.11712 -404.11712 1.4051425 1.8262141 2.488636 -0.099422598 -404.11712 0 926500 -404.11712 -404.11712 -0.25629101 -2.7128003 -0.65102428 2.5949516 -404.11712 0 926600 -404.11713 -404.11713 -0.58126812 -1.100522 -0.075772737 -0.56750959 -404.11713 0 926700 -404.11713 -404.11713 0.0013230066 0.023119298 0.040177142 -0.059327421 -404.11713 0 926800 -404.11713 -404.11713 -0.013952828 0.0054776756 -0.024663159 -0.022673001 -404.11713 0 926884 -404.11713 -404.11713 0.070216645 0.037588292 0.1133913 0.059670343 -404.11713 0 Loop time of 18.8584 on 1 procs for 877 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.11137707 -404.117125049 -404.117125049 Force two-norm initial, final = 1.37393 0.000115573 Force max component initial, final = 1.25554 9.69637e-05 Final line search alpha, max atom move = 1 9.69637e-05 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.335 | 16.335 | 16.335 | 0.0 | 86.62 Neigh | 1.181 | 1.181 | 1.181 | 0.0 | 6.26 Comm | 0.40552 | 0.40552 | 0.40552 | 0.0 | 2.15 Output | 0.00039887 | 0.00039887 | 0.00039887 | 0.0 | 0.00 Modify | 0.0019965 | 0.0019965 | 0.0019965 | 0.0 | 0.01 Other | | 0.934 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7403 ave 7403 max 7403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43240 ave 43240 max 43240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43240 Ave neighs/atom = 372.759 Neighbor list builds = 131 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 : 926884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 926884 -404.27649 -404.27649 -316.55696 487.82634 136.41988 -1573.9171 -404.27649 0 926900 -404.28207 -404.28207 -60.005965 153.74057 -108.7337 -225.02477 -404.28207 0 927000 -404.28328 -404.28328 58.833588 25.096602 47.634947 103.76921 -404.28328 0 927100 -404.28336 -404.28336 6.5253628 19.691912 12.864676 -12.980499 -404.28336 0 927200 -404.28337 -404.28337 -0.66680912 4.5906576 -2.5233533 -4.0677317 -404.28337 0 927300 -404.28338 -404.28338 1.0881303 1.4759273 1.0981427 0.69032081 -404.28338 0 927400 -404.28338 -404.28338 1.4135791 0.96121918 0.4615808 2.8179375 -404.28338 0 927500 -404.28338 -404.28338 -0.1118639 -0.26954682 1.0808849 -1.1469298 -404.28338 0 927600 -404.28338 -404.28338 0.090350896 0.24499302 0.039651604 -0.013591939 -404.28338 0 927700 -404.28338 -404.28338 0.015274383 -0.031390122 0.0041466261 0.073066646 -404.28338 0 927800 -404.28338 -404.28338 0.10101219 -0.0073521128 -0.030701916 0.34109059 -404.28338 0 927900 -404.28338 -404.28338 -0.05719452 -0.12285461 -0.12896322 0.080234276 -404.28338 0 928000 -404.28338 -404.28338 0.011314359 0.005739178 0.0034725635 0.024731335 -404.28338 0 928100 -404.28338 -404.28338 0.021872403 0.029046465 -0.018412107 0.054982851 -404.28338 0 928145 -404.28338 -404.28338 -0.012138095 -0.012513563 -0.0027952459 -0.021105477 -404.28338 0 Loop time of 28.0191 on 1 procs for 1261 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.276486552 -404.283376886 -404.283376886 Force two-norm initial, final = 1.47498 2.38143e-05 Force max component initial, final = 1.34581 1.805e-05 Final line search alpha, max atom move = 1 1.805e-05 Iterations, force evaluations = 1261 2522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.969 | 22.969 | 22.969 | 0.0 | 81.98 Neigh | 2.7273 | 2.7273 | 2.7273 | 0.0 | 9.73 Comm | 0.77314 | 0.77314 | 0.77314 | 0.0 | 2.76 Output | 0.00068688 | 0.00068688 | 0.00068688 | 0.0 | 0.00 Modify | 0.019151 | 0.019151 | 0.019151 | 0.0 | 0.07 Other | | 1.53 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7403 ave 7403 max 7403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43260 ave 43260 max 43260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43260 Ave neighs/atom = 372.931 Neighbor list builds = 300 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 : 928145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928145 -404.45209 -404.45209 -338.50531 450.4329 174.72562 -1640.6745 -404.45209 0 928200 -404.45929 -404.45929 118.33702 135.19468 110.02353 109.79287 -404.45929 0 928300 -404.45976 -404.45976 53.653682 26.604083 88.652877 45.704087 -404.45976 0 928400 -404.4598 -404.4598 2.8121226 2.7331841 2.4932979 3.2098858 -404.4598 0 928500 -404.4598 -404.4598 -0.10906559 -0.78250386 -1.1671352 1.6224422 -404.4598 0 928600 -404.4598 -404.4598 -1.2795798 2.8845518 -2.1933894 -4.5299018 -404.4598 0 928700 -404.4598 -404.4598 0.0036879994 -0.067637876 -0.010918054 0.089619928 -404.4598 0 928800 -404.4598 -404.4598 0.23355022 0.36685816 0.37271098 -0.038918476 -404.4598 0 928900 -404.4598 -404.4598 0.03104749 -0.044439332 0.060324851 0.077256951 -404.4598 0 928916 -404.4598 -404.4598 -0.033304177 -0.11023938 -0.018371581 0.028698427 -404.4598 0 Loop time of 16.689 on 1 procs for 771 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.452090788 -404.459802375 -404.459802375 Force two-norm initial, final = 1.52753 0.000112452 Force max component initial, final = 1.40244 9.41769e-05 Final line search alpha, max atom move = 1 9.41769e-05 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.935 | 13.935 | 13.935 | 0.0 | 83.50 Neigh | 1.0736 | 1.0736 | 1.0736 | 0.0 | 6.43 Comm | 0.58688 | 0.58688 | 0.58688 | 0.0 | 3.52 Output | 0.00038719 | 0.00038719 | 0.00038719 | 0.0 | 0.00 Modify | 0.0016792 | 0.0016792 | 0.0016792 | 0.0 | 0.01 Other | | 1.091 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7403 ave 7403 max 7403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43304 ave 43304 max 43304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43304 Ave neighs/atom = 373.31 Neighbor list builds = 128 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 928916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 928916 -404.63122 -404.63122 -334.58931 414.18773 227.32086 -1645.2765 -404.63122 0 929000 -404.63893 -404.63893 60.527316 31.782846 81.033284 68.765819 -404.63893 0 929100 -404.63916 -404.63916 -4.0739857 -17.401276 -1.8496655 7.0289843 -404.63916 0 929200 -404.63917 -404.63917 0.38188609 1.6150575 -2.4658498 1.9964506 -404.63917 0 929300 -404.63917 -404.63917 -1.8884109 -2.6815748 -3.0662747 0.082616829 -404.63917 0 929400 -404.63917 -404.63917 0.88052885 1.0194313 0.79854665 0.82360858 -404.63917 0 929500 -404.63917 -404.63917 0.17479777 -0.056957977 -0.040969637 0.62232093 -404.63917 0 929600 -404.63917 -404.63917 0.053303137 0.00076736566 0.0026996205 0.15644242 -404.63917 0 929700 -404.63917 -404.63917 -0.017364634 -0.071383303 0.057861331 -0.038571929 -404.63917 0 929800 -404.63917 -404.63917 -0.0024383137 -0.0017237836 -0.0042709909 -0.0013201666 -404.63917 0 929900 -404.63917 -404.63917 8.3252345e-07 1.6437489e-06 1.7079691e-08 8.3674175e-07 -404.63917 0 929921 -404.63917 -404.63917 1.4804698e-07 1.8626284e-07 2.2535531e-07 3.2522791e-08 -404.63917 0 Loop time of 21.1944 on 1 procs for 1005 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.631224316 -404.63916944 -404.63916944 Force two-norm initial, final = 1.52941 2.54065e-10 Force max component initial, final = 1.40589 1.92507e-10 Final line search alpha, max atom move = 1 1.92507e-10 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.349 | 18.349 | 18.349 | 0.0 | 86.58 Neigh | 0.88942 | 0.88942 | 0.88942 | 0.0 | 4.20 Comm | 0.50187 | 0.50187 | 0.50187 | 0.0 | 2.37 Output | 0.00049996 | 0.00049996 | 0.00049996 | 0.0 | 0.00 Modify | 0.0023551 | 0.0023551 | 0.0023551 | 0.0 | 0.01 Other | | 1.451 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7394 ave 7394 max 7394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43348 ave 43348 max 43348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43348 Ave neighs/atom = 373.69 Neighbor list builds = 104 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 : 929921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 929921 -404.80536 -404.80536 -315.23737 329.66709 288.6204 -1563.9996 -404.80536 0 930000 -404.81269 -404.81269 28.075799 23.589933 23.363809 37.273654 -404.81269 0 930100 -404.81283 -404.81283 -2.5268178 -10.950556 -1.132598 4.502701 -404.81283 0 930200 -404.81283 -404.81283 1.6535869 1.5284445 1.7133302 1.718986 -404.81283 0 930300 -404.81283 -404.81283 0.24162667 1.1185097 0.83273035 -1.22636 -404.81283 0 930400 -404.81283 -404.81283 -0.02296033 -0.63600088 0.84935114 -0.28223125 -404.81283 0 930500 -404.81283 -404.81283 -0.26370704 0.17373635 -0.56266195 -0.40219553 -404.81283 0 930600 -404.81283 -404.81283 0.01477741 0.027125035 -0.070825682 0.088032877 -404.81283 0 930700 -404.81283 -404.81283 -0.02169118 -0.0024083086 -0.0082638677 -0.054401364 -404.81283 0 930800 -404.81283 -404.81283 0.0077422563 0.014804385 0.00090220555 0.0075201788 -404.81283 0 930808 -404.81283 -404.81283 -0.028736067 -0.0032027345 -0.060020564 -0.022984904 -404.81283 0 Loop time of 19.324 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 = -404.805360952 -404.812833299 -404.812833299 Force two-norm initial, final = 1.45262 5.56651e-05 Force max component initial, final = 1.33602 5.12549e-05 Final line search alpha, max atom move = 1 5.12549e-05 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.159 | 16.159 | 16.159 | 0.0 | 83.62 Neigh | 1.2239 | 1.2239 | 1.2239 | 0.0 | 6.33 Comm | 0.57984 | 0.57984 | 0.57984 | 0.0 | 3.00 Output | 0.00044465 | 0.00044465 | 0.00044465 | 0.0 | 0.00 Modify | 0.0020359 | 0.0020359 | 0.0020359 | 0.0 | 0.01 Other | | 1.359 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7395 ave 7395 max 7395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43376 ave 43376 max 43376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43376 Ave neighs/atom = 373.931 Neighbor list builds = 160 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 : 930808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 930808 -404.96527 -404.96527 -286.93306 184.08746 355.03807 -1399.9247 -404.96527 0 930900 -404.97135 -404.97135 29.477168 98.982832 -62.335736 51.78441 -404.97135 0 931000 -404.97143 -404.97143 -0.034753347 -5.6853926 -4.4194254 10.000558 -404.97143 0 931100 -404.97143 -404.97143 -3.0843502 -5.2314055 -3.3067945 -0.71485066 -404.97143 0 931200 -404.97143 -404.97143 0.14871412 -0.98987826 2.5171725 -1.0811519 -404.97143 0 931300 -404.97143 -404.97143 0.23815675 0.23608961 0.12376333 0.3546173 -404.97143 0 931400 -404.97143 -404.97143 -0.31780788 -0.465444 -0.27969026 -0.20828938 -404.97143 0 931500 -404.97143 -404.97143 0.039278282 -0.028279959 0.025768837 0.12034597 -404.97143 0 931600 -404.97143 -404.97143 -0.0076718116 -0.00082078517 -0.010215151 -0.011979498 -404.97143 0 931700 -404.97143 -404.97143 -3.1205517e-06 0.0012687985 -0.0010976661 -0.00018049403 -404.97143 0 931800 -404.97143 -404.97143 5.4008934e-07 4.985602e-07 4.7629441e-07 6.4541339e-07 -404.97143 0 931900 -404.97143 -404.97143 -2.404092e-08 -1.8777576e-10 -2.9657576e-08 -4.2277408e-08 -404.97143 0 931917 -404.97143 -404.97143 6.2936504e-09 3.9821416e-09 7.5819305e-09 7.316879e-09 -404.97143 0 Loop time of 23.3588 on 1 procs for 1109 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.965266323 -404.971429158 -404.971429158 Force two-norm initial, final = 1.30355 1.29406e-11 Force max component initial, final = 1.19552 6.47264e-12 Final line search alpha, max atom move = 1 6.47264e-12 Iterations, force evaluations = 1109 2218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.631 | 20.631 | 20.631 | 0.0 | 88.32 Neigh | 0.97731 | 0.97731 | 0.97731 | 0.0 | 4.18 Comm | 0.5188 | 0.5188 | 0.5188 | 0.0 | 2.22 Output | 0.00057721 | 0.00057721 | 0.00057721 | 0.0 | 0.00 Modify | 0.0024927 | 0.0024927 | 0.0024927 | 0.0 | 0.01 Other | | 1.228 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7396 ave 7396 max 7396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43384 ave 43384 max 43384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43384 Ave neighs/atom = 374 Neighbor list builds = 104 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 931917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 931917 -405.1009 -405.1009 -257.20454 5.4454387 407.91302 -1184.9721 -405.1009 0 932000 -405.10529 -405.10529 -11.996273 -15.184637 -30.99997 10.19579 -405.10529 0 932100 -405.10537 -405.10537 0.76002052 0.11105403 1.1377349 1.0312726 -405.10537 0 932200 -405.10537 -405.10537 1.1966343 -2.1847076 -0.63687387 6.4114843 -405.10537 0 932300 -405.10537 -405.10537 2.062381 4.6349502 1.4322978 0.11989491 -405.10537 0 932400 -405.10537 -405.10537 -0.31266794 0.91864684 -0.045899361 -1.8107513 -405.10537 0 932500 -405.10537 -405.10537 0.099505944 0.59131381 0.34578538 -0.63858135 -405.10537 0 932600 -405.10537 -405.10537 0.013081302 0.054838698 -0.017241392 0.0016466006 -405.10537 0 932700 -405.10537 -405.10537 0.001099976 0.0050140936 0.005987518 -0.0077016836 -405.10537 0 932765 -405.10537 -405.10537 -0.00072336112 -5.8994318e-05 0.0016339343 -0.0037450233 -405.10537 0 Loop time of 18.1259 on 1 procs for 848 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.100900761 -405.105371042 -405.105371042 Force two-norm initial, final = 1.12007 4.95262e-06 Force max component initial, final = 1.0117 3.1981e-06 Final line search alpha, max atom move = 1 3.1981e-06 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.636 | 15.636 | 15.636 | 0.0 | 86.26 Neigh | 0.93027 | 0.93027 | 0.93027 | 0.0 | 5.13 Comm | 0.38339 | 0.38339 | 0.38339 | 0.0 | 2.12 Output | 0.0003922 | 0.0003922 | 0.0003922 | 0.0 | 0.00 Modify | 0.0019293 | 0.0019293 | 0.0019293 | 0.0 | 0.01 Other | | 1.174 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7397 ave 7397 max 7397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43360 ave 43360 max 43360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43360 Ave neighs/atom = 373.793 Neighbor list builds = 110 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 : 932765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 932765 -405.20401 -405.20401 -182.62864 -182.04805 482.61673 -848.45459 -405.20401 0 932800 -405.20629 -405.20629 59.542654 7.5359112 102.64573 68.446323 -405.20629 0 932900 -405.20656 -405.20656 1.2949753 0.80835555 14.392755 -11.316185 -405.20656 0 933000 -405.20657 -405.20657 1.121864 -3.8768052 3.9003574 3.3420396 -405.20657 0 933100 -405.20657 -405.20657 1.5303267 1.7962764 1.6296608 1.1650428 -405.20657 0 933200 -405.20657 -405.20657 -0.034027111 -0.11687872 -0.029344023 0.044141413 -405.20657 0 933300 -405.20657 -405.20657 -0.028957417 -0.035659868 -0.0021929644 -0.049019417 -405.20657 0 933400 -405.20657 -405.20657 5.781514e-05 2.0678279e-05 0.00082992518 -0.00067715804 -405.20657 0 933500 -405.20657 -405.20657 4.657614e-07 5.8711403e-06 5.8064787e-07 -5.054504e-06 -405.20657 0 933600 -405.20657 -405.20657 -6.0959247e-09 1.1243343e-08 -2.5964663e-08 -3.5664544e-09 -405.20657 0 933700 -405.20657 -405.20657 -2.5298377e-09 5.6217667e-09 -9.5670629e-09 -3.6442168e-09 -405.20657 0 933724 -405.20657 -405.20657 6.2166414e-10 1.4722081e-09 4.5423228e-09 -4.1495385e-09 -405.20657 0 Loop time of 20.7028 on 1 procs for 959 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.20401092 -405.206571837 -405.206571837 Force two-norm initial, final = 0.883853 5.58388e-12 Force max component initial, final = 0.724232 3.87581e-12 Final line search alpha, max atom move = 1 3.87581e-12 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.738 | 17.738 | 17.738 | 0.0 | 85.68 Neigh | 1.1668 | 1.1668 | 1.1668 | 0.0 | 5.64 Comm | 0.60435 | 0.60435 | 0.60435 | 0.0 | 2.92 Output | 0.00047755 | 0.00047755 | 0.00047755 | 0.0 | 0.00 Modify | 0.0021892 | 0.0021892 | 0.0021892 | 0.0 | 0.01 Other | | 1.191 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7388 ave 7388 max 7388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43396 ave 43396 max 43396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43396 Ave neighs/atom = 374.103 Neighbor list builds = 144 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 933724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 933724 -405.26911 -405.26911 -117.3995 -364.27916 532.27163 -520.19095 -405.26911 0 933800 -405.2702 -405.2702 -14.168405 -34.794233 -12.612893 4.9019098 -405.2702 0 933900 -405.27022 -405.27022 2.6578883 -0.1864428 6.2041257 1.955982 -405.27022 0 934000 -405.27022 -405.27022 -1.6186541 -0.16784646 -0.13100904 -4.5571068 -405.27022 0 934100 -405.27022 -405.27022 0.057642807 0.93642698 -1.5985759 0.83507732 -405.27022 0 934200 -405.27022 -405.27022 -0.067631631 -0.19186264 -0.18127583 0.17024357 -405.27022 0 934300 -405.27022 -405.27022 -0.1016727 -0.12623978 -0.022600316 -0.156178 -405.27022 0 934400 -405.27022 -405.27022 -0.025652723 -0.05769693 -0.076536973 0.057275732 -405.27022 0 934407 -405.27022 -405.27022 0.02089239 0.074527455 0.028966361 -0.040816646 -405.27022 0 Loop time of 14.4484 on 1 procs for 683 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.269106171 -405.270218228 -405.270218228 Force two-norm initial, final = 0.724979 0.000103092 Force max component initial, final = 0.454273 6.36111e-05 Final line search alpha, max atom move = 1 6.36111e-05 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.543 | 12.543 | 12.543 | 0.0 | 86.81 Neigh | 0.61332 | 0.61332 | 0.61332 | 0.0 | 4.24 Comm | 0.30854 | 0.30854 | 0.30854 | 0.0 | 2.14 Output | 0.00033307 | 0.00033307 | 0.00033307 | 0.0 | 0.00 Modify | 0.0015182 | 0.0015182 | 0.0015182 | 0.0 | 0.01 Other | | 0.982 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7388 ave 7388 max 7388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43397 ave 43397 max 43397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43397 Ave neighs/atom = 374.112 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 934407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934407 -405.29566 -405.29566 -38.696102 -492.56241 592.75339 -216.27928 -405.29566 0 934500 -405.29599 -405.29599 2.3211409 -6.7520747 3.9392597 9.7762377 -405.29599 0 934600 -405.29599 -405.29599 1.0955617 1.595887 1.0097914 0.68100675 -405.29599 0 934700 -405.29599 -405.29599 1.7095731 2.2612591 1.2222905 1.6451698 -405.29599 0 934800 -405.29599 -405.29599 0.065672319 0.087703722 0.10512831 0.0041849239 -405.29599 0 934900 -405.29599 -405.29599 0.0072852015 0.0079300728 -0.0057187063 0.019644238 -405.29599 0 934966 -405.29599 -405.29599 -0.00088923961 -0.002254219 0.0023398712 -0.0027533709 -405.29599 0 Loop time of 11.7149 on 1 procs for 559 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.295658621 -405.295992952 -405.295992952 Force two-norm initial, final = 0.686462 3.86415e-06 Force max component initial, final = 0.505841 2.35009e-06 Final line search alpha, max atom move = 1 2.35009e-06 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.268 | 10.268 | 10.268 | 0.0 | 87.65 Neigh | 0.41595 | 0.41595 | 0.41595 | 0.0 | 3.55 Comm | 0.34092 | 0.34092 | 0.34092 | 0.0 | 2.91 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.00 Modify | 0.0012522 | 0.0012522 | 0.0012522 | 0.0 | 0.01 Other | | 0.6884 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7387 ave 7387 max 7387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43400 ave 43400 max 43400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43400 Ave neighs/atom = 374.138 Neighbor list builds = 52 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 934966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 934966 -405.28793 -405.28793 38.878616 -608.61501 611.0959 114.15496 -405.28793 0 935000 -405.28815 -405.28815 2.0281461 16.177127 3.281332 -13.37402 -405.28815 0 935100 -405.28815 -405.28815 1.8449725 3.4382071 -2.0160946 4.1128049 -405.28815 0 935200 -405.28815 -405.28815 0.29685723 -1.3834857 1.4762038 0.79785356 -405.28815 0 935300 -405.28815 -405.28815 0.042605424 -0.29142755 0.049033627 0.3702102 -405.28815 0 935400 -405.28815 -405.28815 0.0012932413 -0.0051482683 -0.011227119 0.020255112 -405.28815 0 935500 -405.28815 -405.28815 0.015361604 0.011771265 0.0083375616 0.025975984 -405.28815 0 935600 -405.28815 -405.28815 0.0087798133 0.01207986 0.014476122 -0.00021654221 -405.28815 0 935700 -405.28815 -405.28815 6.9157261e-06 -4.7726429e-05 -4.2107986e-05 0.00011058159 -405.28815 0 935800 -405.28815 -405.28815 6.1243575e-09 1.0313352e-07 4.3273349e-08 -1.280338e-07 -405.28815 0 935810 -405.28815 -405.28815 -7.4400308e-07 -7.7995663e-07 -8.4700229e-07 -6.0505034e-07 -405.28815 0 Loop time of 17.054 on 1 procs for 844 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.287932164 -405.28814881 -405.28814881 Force two-norm initial, final = 0.743121 1.11434e-09 Force max component initial, final = 0.521534 7.22642e-10 Final line search alpha, max atom move = 1 7.22642e-10 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.331 | 15.331 | 15.331 | 0.0 | 89.90 Neigh | 0.13416 | 0.13416 | 0.13416 | 0.0 | 0.79 Comm | 0.34857 | 0.34857 | 0.34857 | 0.0 | 2.04 Output | 0.00044036 | 0.00044036 | 0.00044036 | 0.0 | 0.00 Modify | 0.0019336 | 0.0019336 | 0.0019336 | 0.0 | 0.01 Other | | 1.237 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7397 ave 7397 max 7397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43387 ave 43387 max 43387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43387 Ave neighs/atom = 374.026 Neighbor list builds = 14 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 935810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 935810 -405.25342 -405.25342 61.012911 -691.61333 600.13725 274.51481 -405.25342 0 935900 -405.25391 -405.25391 3.1815792 1.5899857 5.4906181 2.4641337 -405.25391 0 936000 -405.25391 -405.25391 0.82250513 0.87944712 1.4016498 0.18641846 -405.25391 0 936100 -405.25391 -405.25391 -0.34004025 -0.047008211 -0.35362211 -0.61949043 -405.25391 0 936200 -405.25391 -405.25391 -0.061794956 -0.014644829 -0.024077852 -0.14666219 -405.25391 0 936300 -405.25391 -405.25391 -0.029076692 -0.0094838334 0.026286205 -0.10403245 -405.25391 0 936400 -405.25391 -405.25391 -0.025486099 -0.051359804 -0.01626653 -0.0088319634 -405.25391 0 936500 -405.25391 -405.25391 -0.042409393 -0.06630165 -0.029597369 -0.03132916 -405.25391 0 936600 -405.25391 -405.25391 0.019893157 -0.0049870419 0.018959251 0.045707261 -405.25391 0 936700 -405.25391 -405.25391 0.011300151 0.025503354 -0.0030842841 0.011481382 -405.25391 0 936718 -405.25391 -405.25391 0.0029070384 0.0028820713 0.0020078962 0.0038311476 -405.25391 0 Loop time of 18.5489 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 = -405.253416436 -405.253913552 -405.253913552 Force two-norm initial, final = 0.820746 1.00421e-05 Force max component initial, final = 0.590264 3.26954e-06 Final line search alpha, max atom move = 1 3.26954e-06 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.654 | 16.654 | 16.654 | 0.0 | 89.78 Neigh | 0.30249 | 0.30249 | 0.30249 | 0.0 | 1.63 Comm | 0.4136 | 0.4136 | 0.4136 | 0.0 | 2.23 Output | 0.0004313 | 0.0004313 | 0.0004313 | 0.0 | 0.00 Modify | 0.0021226 | 0.0021226 | 0.0021226 | 0.0 | 0.01 Other | | 1.176 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7415 ave 7415 max 7415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43370 ave 43370 max 43370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43370 Ave neighs/atom = 373.879 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 : 936718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 936718 -405.20122 -405.20122 86.406279 -730.23989 564.08375 425.37497 -405.20122 0 936800 -405.20205 -405.20205 -51.815373 -12.747421 -58.57718 -84.121519 -405.20205 0 936900 -405.20207 -405.20207 -3.2374965 -3.2022308 -1.941186 -4.5690725 -405.20207 0 937000 -405.20207 -405.20207 1.2764527 2.4951111 -0.56770214 1.9019493 -405.20207 0 937100 -405.20207 -405.20207 -0.3085441 -0.65397294 -0.19939746 -0.072261898 -405.20207 0 937200 -405.20207 -405.20207 0.029494771 0.015511189 -0.032509054 0.10548218 -405.20207 0 937300 -405.20207 -405.20207 -0.00079174703 -0.0010902658 0.0011414289 -0.0024264041 -405.20207 0 937400 -405.20207 -405.20207 1.0192527e-05 0.00049090029 0.00082916325 -0.001289486 -405.20207 0 937500 -405.20207 -405.20207 -7.7898741e-09 5.7297294e-09 -1.5950322e-08 -1.314903e-08 -405.20207 0 937600 -405.20207 -405.20207 3.2677313e-09 9.8106381e-09 -8.8458278e-09 8.8383836e-09 -405.20207 0 937620 -405.20207 -405.20207 5.5750155e-10 4.4925145e-10 8.7788028e-10 3.4537292e-10 -405.20207 0 Loop time of 18.7204 on 1 procs for 902 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.201223393 -405.202066399 -405.202066399 Force two-norm initial, final = 0.877209 2.28382e-12 Force max component initial, final = 0.623264 7.49108e-13 Final line search alpha, max atom move = 1 7.49108e-13 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.286 | 16.286 | 16.286 | 0.0 | 86.99 Neigh | 0.66802 | 0.66802 | 0.66802 | 0.0 | 3.57 Comm | 0.55605 | 0.55605 | 0.55605 | 0.0 | 2.97 Output | 0.00048518 | 0.00048518 | 0.00048518 | 0.0 | 0.00 Modify | 0.0020895 | 0.0020895 | 0.0020895 | 0.0 | 0.01 Other | | 1.208 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7424 ave 7424 max 7424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 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 : 937620 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 937620 -405.14086 -405.14086 97.465665 -701.26124 494.30308 499.35516 -405.14086 0 937700 -405.14187 -405.14187 28.785578 53.172917 25.609807 7.5740103 -405.14187 0 937800 -405.14189 -405.14189 3.0206787 3.6940843 6.0735274 -0.70557557 -405.14189 0 937900 -405.14189 -405.14189 -0.66208696 -0.0079623908 -1.5001583 -0.47814019 -405.14189 0 938000 -405.14189 -405.14189 0.0043983038 -0.0084438143 -0.052772724 0.074411449 -405.14189 0 938100 -405.14189 -405.14189 0.055562793 0.052114 0.065444785 0.049129593 -405.14189 0 938200 -405.14189 -405.14189 -0.002550693 -0.002246234 -0.0045791079 -0.00082673701 -405.14189 0 938300 -405.14189 -405.14189 4.7733358e-05 2.2778867e-05 0.00011208225 8.3389548e-06 -405.14189 0 938400 -405.14189 -405.14189 -1.2021716e-09 1.7217876e-08 5.2517991e-09 -2.607619e-08 -405.14189 0 938500 -405.14189 -405.14189 -9.4192603e-09 -9.7344622e-09 -1.3566447e-08 -4.9568719e-09 -405.14189 0 938600 -405.14189 -405.14189 -1.0519775e-09 1.3487434e-09 -1.2756755e-10 -4.3771084e-09 -405.14189 0 938655 -405.14189 -405.14189 7.9240766e-10 1.0201223e-09 2.706515e-10 1.0864492e-09 -405.14189 0 Loop time of 21.9025 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 = -405.140857376 -405.141891554 -405.141891554 Force two-norm initial, final = 0.86088 2.17319e-12 Force max component initial, final = 0.598573 9.27256e-13 Final line search alpha, max atom move = 1 9.27256e-13 Iterations, force evaluations = 1035 2070 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.876 | 18.876 | 18.876 | 0.0 | 86.18 Neigh | 1.0568 | 1.0568 | 1.0568 | 0.0 | 4.82 Comm | 0.68296 | 0.68296 | 0.68296 | 0.0 | 3.12 Output | 0.00051332 | 0.00051332 | 0.00051332 | 0.0 | 0.00 Modify | 0.022732 | 0.022732 | 0.022732 | 0.0 | 0.10 Other | | 1.263 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7432 ave 7432 max 7432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 124 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 938655 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 938655 -405.08084 -405.08084 104.45223 -608.91691 424.68978 497.58383 -405.08084 0 938700 -405.0818 -405.0818 6.916602 -3.4145009 47.79369 -23.629383 -405.0818 0 938800 -405.08183 -405.08183 2.1224575 4.1445808 -0.93114871 3.1539405 -405.08183 0 938900 -405.08183 -405.08183 -1.6287293 -2.8849497 -1.6227524 -0.37848588 -405.08183 0 939000 -405.08183 -405.08183 -1.6358186 -0.99679651 -0.71163274 -3.1990264 -405.08183 0 939100 -405.08183 -405.08183 -0.22641712 -0.25693391 -0.28634955 -0.13596789 -405.08183 0 939200 -405.08183 -405.08183 0.076105626 0.1021109 0.068141474 0.058064502 -405.08183 0 939288 -405.08183 -405.08183 -0.0066125596 -0.043841654 -0.021818803 0.045822778 -405.08183 0 Loop time of 13.0788 on 1 procs for 633 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.080842801 -405.081833718 -405.081833718 Force two-norm initial, final = 0.777836 6.91663e-05 Force max component initial, final = 0.519798 3.91126e-05 Final line search alpha, max atom move = 1 3.91126e-05 Iterations, force evaluations = 633 1266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.538 | 11.538 | 11.538 | 0.0 | 88.22 Neigh | 0.26996 | 0.26996 | 0.26996 | 0.0 | 2.06 Comm | 0.47761 | 0.47761 | 0.47761 | 0.0 | 3.65 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.00 Modify | 0.0013995 | 0.0013995 | 0.0013995 | 0.0 | 0.01 Other | | 0.7916 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7431 ave 7431 max 7431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43406 ave 43406 max 43406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43406 Ave neighs/atom = 374.19 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 : 939288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 939288 -405.02816 -405.02816 100.37744 -504.69587 325.00816 480.82004 -405.02816 0 939300 -405.02881 -405.02881 37.009338 -35.010568 111.89661 34.141973 -405.02881 0 939400 -405.02891 -405.02891 -2.3801792 -5.0259995 -0.039305427 -2.0752327 -405.02891 0 939500 -405.02891 -405.02891 -3.3461198 -4.9826146 -2.8577944 -2.1979505 -405.02891 0 939600 -405.02891 -405.02891 0.88189823 1.1078595 0.93739099 0.60044424 -405.02891 0 939700 -405.02891 -405.02891 -0.29763876 -0.29624878 0.0023649995 -0.59903251 -405.02891 0 939800 -405.02891 -405.02891 0.0036408312 0.0097841789 -0.016071215 0.017209529 -405.02891 0 939900 -405.02891 -405.02891 0.0026011986 0.025147694 0.022587385 -0.039931483 -405.02891 0 940000 -405.02891 -405.02891 0.00037766095 0.00029403841 0.00046043228 0.00037851216 -405.02891 0 940045 -405.02891 -405.02891 -0.0001455728 0.0030798807 0.0027658775 -0.0062824766 -405.02891 0 Loop time of 15.5383 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 = -405.028158809 -405.028913299 -405.028913299 Force two-norm initial, final = 0.670097 6.75888e-06 Force max component initial, final = 0.43087 5.36305e-06 Final line search alpha, max atom move = 1 5.36305e-06 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.676 | 13.676 | 13.676 | 0.0 | 88.02 Neigh | 0.31587 | 0.31587 | 0.31587 | 0.0 | 2.03 Comm | 0.5286 | 0.5286 | 0.5286 | 0.0 | 3.40 Output | 0.0004189 | 0.0004189 | 0.0004189 | 0.0 | 0.00 Modify | 0.0016785 | 0.0016785 | 0.0016785 | 0.0 | 0.01 Other | | 1.015 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43418 ave 43418 max 43418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43418 Ave neighs/atom = 374.293 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 : 940045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940045 -404.98781 -404.98781 67.844631 -376.54962 224.89133 355.19218 -404.98781 0 940100 -404.98822 -404.98822 -14.164908 -71.330019 24.585946 4.2493505 -404.98822 0 940200 -404.98823 -404.98823 -2.216804 -2.8213183 -1.2035987 -2.6254951 -404.98823 0 940300 -404.98823 -404.98823 0.19870991 -1.1840013 -0.69451724 2.4746483 -404.98823 0 940400 -404.98823 -404.98823 -0.047184596 -0.065037731 0.082680871 -0.15919693 -404.98823 0 940500 -404.98823 -404.98823 -0.035242338 -0.024305159 -0.012269653 -0.069152201 -404.98823 0 940600 -404.98823 -404.98823 -0.0029370788 -0.0080957406 -0.001100036 0.00038454031 -404.98823 0 940700 -404.98823 -404.98823 -0.0010915542 0.00064175646 -0.0027671043 -0.0011493149 -404.98823 0 940800 -404.98823 -404.98823 2.4521691e-06 1.9611539e-06 3.1184182e-06 2.2769352e-06 -404.98823 0 940808 -404.98823 -404.98823 4.7018008e-06 8.6783451e-06 6.1666388e-07 4.8103933e-06 -404.98823 0 Loop time of 15.5766 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 = -404.987810533 -404.988233251 -404.988233251 Force two-norm initial, final = 0.492518 8.65437e-09 Force max component initial, final = 0.321495 7.41117e-09 Final line search alpha, max atom move = 1 7.41117e-09 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.772 | 13.772 | 13.772 | 0.0 | 88.42 Neigh | 0.22187 | 0.22187 | 0.22187 | 0.0 | 1.42 Comm | 0.48686 | 0.48686 | 0.48686 | 0.0 | 3.13 Output | 0.00038838 | 0.00038838 | 0.00038838 | 0.0 | 0.00 Modify | 0.022084 | 0.022084 | 0.022084 | 0.0 | 0.14 Other | | 1.073 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 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 : 940808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 940808 -404.96325 -404.96325 68.063684 -189.25755 141.18258 252.26602 -404.96325 0 940900 -404.96343 -404.96343 -1.6117657 1.744347 -7.3266175 0.74697327 -404.96343 0 941000 -404.96343 -404.96343 1.4738726 1.0758238 2.804258 0.54153603 -404.96343 0 941100 -404.96343 -404.96343 -1.1563653 -1.2232375 -2.5806576 0.33479905 -404.96343 0 941200 -404.96343 -404.96343 -0.34991161 0.59892309 -1.0964285 -0.55222944 -404.96343 0 941300 -404.96343 -404.96343 -0.095734018 -0.37838389 -0.025833137 0.11701497 -404.96343 0 941400 -404.96343 -404.96343 0.0035435165 0.0081917429 -0.0011770528 0.0036158593 -404.96343 0 941494 -404.96343 -404.96343 0.00050506071 0.00079214516 0.00041205597 0.00031098099 -404.96343 0 Loop time of 13.9631 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 = -404.963253846 -404.963430747 -404.963430747 Force two-norm initial, final = 0.301842 8.26092e-07 Force max component initial, final = 0.215394 6.76458e-07 Final line search alpha, max atom move = 1 6.76458e-07 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.411 | 12.411 | 12.411 | 0.0 | 88.89 Neigh | 0.1115 | 0.1115 | 0.1115 | 0.0 | 0.80 Comm | 0.32914 | 0.32914 | 0.32914 | 0.0 | 2.36 Output | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.00 Modify | 0.0015416 | 0.0015416 | 0.0015416 | 0.0 | 0.01 Other | | 1.109 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43410 ave 43410 max 43410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43410 Ave neighs/atom = 374.224 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 : 941494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941494 -404.9563 -404.9563 15.794178 -47.586571 32.728003 62.241101 -404.9563 0 941500 -404.95632 -404.95632 -3.9377192 -0.79078835 -2.0004528 -9.0219164 -404.95632 0 941600 -404.95632 -404.95632 0.03383549 1.3947054 -2.1813829 0.88818402 -404.95632 0 941700 -404.95632 -404.95632 -1.5194734 0.16587823 -2.695194 -2.0291043 -404.95632 0 941800 -404.95632 -404.95632 0.038463483 -0.45151928 -0.034644672 0.6015544 -404.95632 0 941900 -404.95632 -404.95632 -0.0092641653 -0.27766084 -0.023340315 0.27320866 -404.95632 0 941916 -404.95632 -404.95632 0.0017751251 -0.012647166 0.028805883 -0.010833342 -404.95632 0 Loop time of 8.54065 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 = energy tolerance Energy initial, next-to-last, final = -404.956304673 -404.95632249 -404.95632249 Force two-norm initial, final = 0.0754729 4.09077e-05 Force max component initial, final = 0.0531466 2.45968e-05 Final line search alpha, max atom move = 1 2.45968e-05 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6837 | 7.6837 | 7.6837 | 0.0 | 89.97 Neigh | 0.12111 | 0.12111 | 0.12111 | 0.0 | 1.42 Comm | 0.15423 | 0.15423 | 0.15423 | 0.0 | 1.81 Output | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.00 Modify | 0.00096321 | 0.00096321 | 0.00096321 | 0.0 | 0.01 Other | | 0.5804 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 941916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 941916 -404.96748 -404.96748 -22.268106 94.066104 -65.909383 -94.96104 -404.96748 0 942000 -404.96752 -404.96752 0.73316252 11.016619 -0.90315302 -7.913978 -404.96752 0 942100 -404.96752 -404.96752 -1.8683196 -0.40836875 -1.8537918 -3.3427981 -404.96752 0 942200 -404.96752 -404.96752 -0.20811028 -0.68203431 -2.0635756 2.1212791 -404.96752 0 942300 -404.96752 -404.96752 -0.21976885 -0.34377208 -0.22995172 -0.085582764 -404.96752 0 942400 -404.96752 -404.96752 -0.08702907 -0.12938561 -0.072920044 -0.058781555 -404.96752 0 942500 -404.96752 -404.96752 -0.044130413 -0.016170326 -0.074562594 -0.041658319 -404.96752 0 942600 -404.96752 -404.96752 -0.025089023 -0.011555244 -0.040696693 -0.023015131 -404.96752 0 942662 -404.96752 -404.96752 0.0037259419 -0.002700995 0.006060402 0.0078184186 -404.96752 0 Loop time of 15.1746 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 = -404.967477007 -404.967521471 -404.967521471 Force two-norm initial, final = 0.131444 1.90345e-05 Force max component initial, final = 0.0810865 6.67618e-06 Final line search alpha, max atom move = 1 6.67618e-06 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.619 | 13.619 | 13.619 | 0.0 | 89.75 Neigh | 0.2063 | 0.2063 | 0.2063 | 0.0 | 1.36 Comm | 0.45609 | 0.45609 | 0.45609 | 0.0 | 3.01 Output | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.00 Modify | 0.0017133 | 0.0017133 | 0.0017133 | 0.0 | 0.01 Other | | 0.8907 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43446 ave 43446 max 43446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43446 Ave neighs/atom = 374.534 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 : 942662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 942662 -404.99601 -404.99601 -64.974894 234.65925 -166.05278 -263.53115 -404.99601 0 942700 -404.99622 -404.99622 -18.369053 0.53434138 -39.115801 -16.525699 -404.99622 0 942800 -404.99624 -404.99624 -1.4095567 -1.7267279 0.35831991 -2.8602622 -404.99624 0 942900 -404.99624 -404.99624 -0.23531728 0.85320493 0.0070910534 -1.5662478 -404.99624 0 943000 -404.99624 -404.99624 0.7114789 0.8908984 0.8192358 0.42430249 -404.99624 0 943100 -404.99624 -404.99624 0.00047695239 -0.0014093026 -0.024003663 0.026843822 -404.99624 0 943200 -404.99624 -404.99624 0.0028124319 0.0065323005 0.0075045397 -0.0055995446 -404.99624 0 943289 -404.99624 -404.99624 0.00029805729 -0.0066005029 0.0125782 -0.0050835248 -404.99624 0 Loop time of 12.9593 on 1 procs for 627 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.996008854 -404.996238031 -404.996238031 Force two-norm initial, final = 0.341207 1.53114e-05 Force max component initial, final = 0.225023 1.07405e-05 Final line search alpha, max atom move = 1 1.07405e-05 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.491 | 11.491 | 11.491 | 0.0 | 88.67 Neigh | 0.34195 | 0.34195 | 0.34195 | 0.0 | 2.64 Comm | 0.31403 | 0.31403 | 0.31403 | 0.0 | 2.42 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.00 Modify | 0.0014827 | 0.0014827 | 0.0014827 | 0.0 | 0.01 Other | | 0.8102 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7440 ave 7440 max 7440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43476 ave 43476 max 43476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43476 Ave neighs/atom = 374.793 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 943289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943289 -405.03948 -405.03948 -87.107788 392.08487 -264.55227 -388.85596 -405.03948 0 943300 -405.0399 -405.0399 -3.3174748 -56.653474 28.91182 17.78923 -405.0399 0 943400 -405.04 -405.04 10.485256 21.41458 9.2989465 0.74224248 -405.04 0 943500 -405.04 -405.04 -0.77567287 -1.5420669 -0.26245433 -0.52249735 -405.04 0 943600 -405.04 -405.04 1.2534808 2.2809974 -0.12423273 1.6036778 -405.04 0 943700 -405.04 -405.04 0.131541 0.1089743 0.17508788 0.11056082 -405.04 0 943800 -405.04 -405.04 0.0013714316 -0.022080632 -0.018726479 0.044921406 -405.04 0 943900 -405.04 -405.04 0.007532419 -0.011433342 -0.0095477358 0.043578335 -405.04 0 943935 -405.04 -405.04 -0.027307397 -0.030642663 -0.030381139 -0.020898388 -405.04 0 Loop time of 13.4575 on 1 procs for 646 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.039479597 -405.040002908 -405.040002908 Force two-norm initial, final = 0.534363 5.31314e-05 Force max component initial, final = 0.334775 2.6157e-05 Final line search alpha, max atom move = 1 2.6157e-05 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.475 | 11.475 | 11.475 | 0.0 | 85.27 Neigh | 0.61169 | 0.61169 | 0.61169 | 0.0 | 4.55 Comm | 0.33355 | 0.33355 | 0.33355 | 0.0 | 2.48 Output | 0.00033832 | 0.00033832 | 0.00033832 | 0.0 | 0.00 Modify | 0.0014379 | 0.0014379 | 0.0014379 | 0.0 | 0.01 Other | | 1.035 | | | 7.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7441 ave 7441 max 7441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43480 ave 43480 max 43480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43480 Ave neighs/atom = 374.828 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 : 943935 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 943935 -405.09396 -405.09396 -107.44674 522.57962 -355.22727 -489.69257 -405.09396 0 944000 -405.09476 -405.09476 18.359835 12.809965 16.264544 26.004997 -405.09476 0 944100 -405.09478 -405.09478 1.1234702 0.30998889 -4.3733867 7.4338085 -405.09478 0 944200 -405.09478 -405.09478 -1.2896099 -3.3235323 -5.040434 4.4951365 -405.09478 0 944300 -405.09478 -405.09478 -3.7787117 -1.988538 -7.0313514 -2.3162457 -405.09478 0 944400 -405.09478 -405.09478 0.054670341 0.20096865 0.12487086 -0.16182849 -405.09478 0 944500 -405.09478 -405.09478 -0.2915513 -0.2205432 -0.26984359 -0.38426712 -405.09478 0 944600 -405.09478 -405.09478 -0.00023966934 -0.00028482359 -0.00075995487 0.00032577045 -405.09478 0 944700 -405.09478 -405.09478 6.9560705e-07 3.0270175e-05 2.812448e-05 -5.6307834e-05 -405.09478 0 944800 -405.09478 -405.09478 -1.8194829e-08 -1.6942072e-08 -2.1909743e-08 -1.5732671e-08 -405.09478 0 944900 -405.09478 -405.09478 1.3572344e-09 -4.0825926e-09 5.1222345e-09 3.0320613e-09 -405.09478 0 945000 -405.09478 -405.09478 -2.0900855e-10 -3.5201403e-09 1.66785e-09 1.2252646e-09 -405.09478 0 945015 -405.09478 -405.09478 2.0454425e-09 -1.083236e-08 5.8341297e-09 1.1134558e-08 -405.09478 0 Loop time of 22.8391 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 = -405.093964762 -405.094782949 -405.094782949 Force two-norm initial, final = 0.696149 1.44532e-11 Force max component initial, final = 0.446163 9.50716e-12 Final line search alpha, max atom move = 1 9.50716e-12 Iterations, force evaluations = 1080 2160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.621 | 19.621 | 19.621 | 0.0 | 85.91 Neigh | 1.1074 | 1.1074 | 1.1074 | 0.0 | 4.85 Comm | 0.78988 | 0.78988 | 0.78988 | 0.0 | 3.46 Output | 0.00056958 | 0.00056958 | 0.00056958 | 0.0 | 0.00 Modify | 0.0024762 | 0.0024762 | 0.0024762 | 0.0 | 0.01 Other | | 1.318 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7442 ave 7442 max 7442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43520 ave 43520 max 43520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43520 Ave neighs/atom = 375.172 Neighbor list builds = 139 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 945015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945015 -405.15399 -405.15399 -105.07371 635.55299 -432.53931 -518.23481 -405.15399 0 945100 -405.15495 -405.15495 7.2170204 24.813811 -21.222486 18.059736 -405.15495 0 945200 -405.15498 -405.15498 -1.1611325 -2.6083247 -1.0416441 0.16657124 -405.15498 0 945300 -405.15498 -405.15498 -1.9270999 -2.7839378 -1.2763562 -1.7210057 -405.15498 0 945400 -405.15498 -405.15498 0.030393876 0.90378785 -0.062927243 -0.74967898 -405.15498 0 945500 -405.15498 -405.15498 -0.080156179 0.29401459 -0.10427717 -0.43020595 -405.15498 0 945600 -405.15498 -405.15498 -0.41957435 -0.628691 -0.51175394 -0.11827809 -405.15498 0 945700 -405.15498 -405.15498 0.027819697 0.087086442 0.03289845 -0.036525802 -405.15498 0 945800 -405.15498 -405.15498 -2.3432886e-05 0.00020417956 -0.00026437226 -1.0105964e-05 -405.15498 0 945900 -405.15498 -405.15498 -2.316437e-07 4.3783463e-07 -9.8055879e-07 -1.5220692e-07 -405.15498 0 945991 -405.15498 -405.15498 2.1792697e-09 -3.5382026e-10 8.007219e-09 -1.1155896e-09 -405.15498 0 Loop time of 20.1304 on 1 procs for 976 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.153989585 -405.154981847 -405.154981847 Force two-norm initial, final = 0.805386 9.64694e-12 Force max component initial, final = 0.542571 6.83666e-12 Final line search alpha, max atom move = 1 6.83666e-12 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.06 | 18.06 | 18.06 | 0.0 | 89.71 Neigh | 0.42184 | 0.42184 | 0.42184 | 0.0 | 2.10 Comm | 0.34469 | 0.34469 | 0.34469 | 0.0 | 1.71 Output | 0.00043821 | 0.00043821 | 0.00043821 | 0.0 | 0.00 Modify | 0.018548 | 0.018548 | 0.018548 | 0.0 | 0.09 Other | | 1.285 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43544 ave 43544 max 43544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43544 Ave neighs/atom = 375.379 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 945991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 945991 -405.21228 -405.21228 -101.39713 691.35815 -499.59624 -495.9533 -405.21228 0 946000 -405.21302 -405.21302 -299.90582 -283.17626 -412.52943 -204.01177 -405.21302 0 946100 -405.21327 -405.21327 2.0436594 1.7097657 2.4268463 1.9943663 -405.21327 0 946200 -405.21328 -405.21328 0.85461068 0.2148937 0.94844116 1.4004972 -405.21328 0 946300 -405.21328 -405.21328 1.5285258 1.854265 -0.5455862 3.2768987 -405.21328 0 946400 -405.21328 -405.21328 -2.9040948 -0.48807714 0.4070193 -8.6312265 -405.21328 0 946500 -405.21328 -405.21328 0.0041299132 0.15198989 -0.089437197 -0.05016295 -405.21328 0 946600 -405.21328 -405.21328 -0.0086806976 -0.011252767 -0.027104808 0.012315481 -405.21328 0 946700 -405.21328 -405.21328 -0.022171755 -0.026288838 -0.01274163 -0.027484797 -405.21328 0 946800 -405.21328 -405.21328 0.0012832921 0.02144297 -0.0064960793 -0.011097015 -405.21328 0 946900 -405.21328 -405.21328 0.004910356 0.00046636782 0.0023695937 0.011895107 -405.21328 0 947000 -405.21328 -405.21328 -0.00096579331 -0.0033145078 -7.0917921e-05 0.00048804575 -405.21328 0 947100 -405.21328 -405.21328 -1.4096756e-07 -0.0002708648 0.00016983218 0.00010060971 -405.21328 0 947200 -405.21328 -405.21328 -9.9250115e-09 1.6007609e-08 7.016867e-09 -5.279951e-08 -405.21328 0 947285 -405.21328 -405.21328 -1.6860455e-09 -2.572719e-09 -2.1833223e-09 -3.0209527e-10 -405.21328 0 Loop time of 26.6028 on 1 procs for 1294 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.212281336 -405.213276243 -405.213276243 Force two-norm initial, final = 0.854379 3.95725e-12 Force max component initial, final = 0.590161 2.19513e-12 Final line search alpha, max atom move = 1 2.19513e-12 Iterations, force evaluations = 1294 2588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.677 | 23.677 | 23.677 | 0.0 | 89.00 Neigh | 0.38415 | 0.38415 | 0.38415 | 0.0 | 1.44 Comm | 0.61258 | 0.61258 | 0.61258 | 0.0 | 2.30 Output | 0.00063443 | 0.00063443 | 0.00063443 | 0.0 | 0.00 Modify | 0.023361 | 0.023361 | 0.023361 | 0.0 | 0.09 Other | | 1.905 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43558 ave 43558 max 43558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43558 Ave neighs/atom = 375.5 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 : 947285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 947285 -405.26002 -405.26002 -78.051587 723.02523 -562.08777 -395.09222 -405.26002 0 947300 -405.26065 -405.26065 -26.166434 -43.259068 1.2777214 -36.517956 -405.26065 0 947400 -405.26075 -405.26075 4.8335547 -1.8042317 7.0442333 9.2606625 -405.26075 0 947500 -405.26075 -405.26075 -0.10176339 -1.6771801 0.9959014 0.37598853 -405.26075 0 947600 -405.26075 -405.26075 1.2520602 1.7704117 1.6439901 0.34177878 -405.26075 0 947700 -405.26075 -405.26075 0.39024215 -0.23054689 0.61147739 0.78979595 -405.26075 0 947800 -405.26075 -405.26075 -0.015857901 -0.031710646 0.007685217 -0.023548274 -405.26075 0 947900 -405.26075 -405.26075 -0.013725649 -0.021532197 -0.024858325 0.0052135733 -405.26075 0 948000 -405.26075 -405.26075 0.00055033832 0.0018992288 -0.00066045716 0.00041224328 -405.26075 0 948100 -405.26075 -405.26075 -1.4600758e-07 4.8980413e-08 -4.2878358e-07 -5.8219589e-08 -405.26075 0 948200 -405.26075 -405.26075 2.0705379e-08 1.5708225e-08 -9.2439721e-08 1.3884763e-07 -405.26075 0 948202 -405.26075 -405.26075 4.710054e-08 3.3677105e-08 4.1045547e-08 6.6578968e-08 -405.26075 0 Loop time of 19.0109 on 1 procs for 917 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.260018849 -405.260748919 -405.260748919 Force two-norm initial, final = 0.859402 8.58868e-11 Force max component initial, final = 0.617137 5.68332e-11 Final line search alpha, max atom move = 1 5.68332e-11 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.702 | 16.702 | 16.702 | 0.0 | 87.86 Neigh | 0.73443 | 0.73443 | 0.73443 | 0.0 | 3.86 Comm | 0.56919 | 0.56919 | 0.56919 | 0.0 | 2.99 Output | 0.00047493 | 0.00047493 | 0.00047493 | 0.0 | 0.00 Modify | 0.022483 | 0.022483 | 0.022483 | 0.0 | 0.12 Other | | 0.982 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7416 ave 7416 max 7416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43558 ave 43558 max 43558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43558 Ave neighs/atom = 375.5 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 948202 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 948202 -405.28747 -405.28747 -52.246465 674.78427 -595.18203 -236.34163 -405.28747 0 948300 -405.28785 -405.28785 -1.2194746 -10.012874 -3.9010703 10.25552 -405.28785 0 948400 -405.28785 -405.28785 -0.062243042 -3.5094565 1.3650841 1.9576432 -405.28785 0 948500 -405.28785 -405.28785 -0.52744519 -0.48776562 -2.2458281 1.1512581 -405.28785 0 948600 -405.28786 -405.28786 0.41810791 -1.3498683 -0.1582982 2.7624902 -405.28786 0 948700 -405.28786 -405.28786 -0.085696633 0.055494382 -0.0018250482 -0.31075923 -405.28786 0 948800 -405.28786 -405.28786 0.0057400194 -0.054847865 0.014662406 0.057405517 -405.28786 0 948900 -405.28786 -405.28786 0.0063260639 0.011833364 0.020945549 -0.013800721 -405.28786 0 949000 -405.28786 -405.28786 -1.7841389e-07 -1.2979416e-06 1.323245e-06 -5.6054499e-07 -405.28786 0 949100 -405.28786 -405.28786 1.0659589e-08 4.0440124e-09 1.3455972e-08 1.4478783e-08 -405.28786 0 949155 -405.28786 -405.28786 7.099111e-11 1.5829668e-09 -4.7055114e-10 -8.9944235e-10 -405.28786 0 Loop time of 19.5377 on 1 procs for 953 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.287467296 -405.287855149 -405.287855149 Force two-norm initial, final = 0.797091 5.4542e-12 Force max component initial, final = 0.575927 1.60171e-12 Final line search alpha, max atom move = 1 1.60171e-12 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.072 | 17.072 | 17.072 | 0.0 | 87.38 Neigh | 0.51567 | 0.51567 | 0.51567 | 0.0 | 2.64 Comm | 0.5374 | 0.5374 | 0.5374 | 0.0 | 2.75 Output | 0.00047708 | 0.00047708 | 0.00047708 | 0.0 | 0.00 Modify | 0.022537 | 0.022537 | 0.022537 | 0.0 | 0.12 Other | | 1.39 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7406 ave 7406 max 7406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43590 ave 43590 max 43590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43590 Ave neighs/atom = 375.776 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 : 949155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949155 -405.28588 -405.28588 -26.5242 573.40873 -614.87308 -38.108254 -405.28588 0 949200 -405.28606 -405.28606 1.8910729 2.0312763 1.995743 1.6461994 -405.28606 0 949300 -405.28606 -405.28606 0.78661344 1.9534382 0.48293557 -0.076533494 -405.28606 0 949400 -405.28606 -405.28606 -0.70956348 -1.441599 -0.93639324 0.24930177 -405.28606 0 949500 -405.28607 -405.28607 0.91746511 2.5854066 1.1053188 -0.93833006 -405.28607 0 949600 -405.28607 -405.28607 0.028847922 0.007568721 0.032077565 0.046897482 -405.28607 0 949700 -405.28607 -405.28607 -0.033257334 0.02058018 -0.062236441 -0.058115742 -405.28607 0 949800 -405.28607 -405.28607 -0.013997163 -0.05120451 -0.00061126172 0.0098242823 -405.28607 0 949865 -405.28607 -405.28607 3.7428964e-05 0.0012457255 -0.00056902989 -0.00056440874 -405.28607 0 Loop time of 14.3537 on 1 procs for 710 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.285875822 -405.28607074 -405.28607074 Force two-norm initial, final = 0.718651 1.80478e-06 Force max component initial, final = 0.524773 1.06267e-06 Final line search alpha, max atom move = 1 1.06267e-06 Iterations, force evaluations = 710 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.162 | 13.162 | 13.162 | 0.0 | 91.69 Neigh | 0.090093 | 0.090093 | 0.090093 | 0.0 | 0.63 Comm | 0.22674 | 0.22674 | 0.22674 | 0.0 | 1.58 Output | 0.00035787 | 0.00035787 | 0.00035787 | 0.0 | 0.00 Modify | 0.0015378 | 0.0015378 | 0.0015378 | 0.0 | 0.01 Other | | 0.8734 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7397 ave 7397 max 7397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43586 ave 43586 max 43586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43586 Ave neighs/atom = 375.741 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 : 949865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 949865 -405.24842 -405.24842 85.718716 478.60165 -584.4247 362.97919 -405.24842 0 949900 -405.24891 -405.24891 9.49437 15.192067 0.55077959 12.740264 -405.24891 0 950000 -405.24893 -405.24893 2.279595 4.9013474 2.8855009 -0.94806346 -405.24893 0 950100 -405.24893 -405.24893 0.055826823 -0.058811246 0.063969501 0.16232221 -405.24893 0 950200 -405.24893 -405.24893 0.19271056 -0.1379033 0.40171459 0.31432039 -405.24893 0 950300 -405.24893 -405.24893 -0.033088333 -0.11640996 0.20332656 -0.1861816 -405.24893 0 950309 -405.24893 -405.24893 -0.14417634 -0.22913412 -0.098353951 -0.10504095 -405.24893 0 Loop time of 9.22104 on 1 procs for 444 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.248418313 -405.24893406 -405.24893406 Force two-norm initial, final = 0.721943 0.00023348 Force max component initial, final = 0.498719 0.000195495 Final line search alpha, max atom move = 1 0.000195495 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9724 | 7.9724 | 7.9724 | 0.0 | 86.46 Neigh | 0.26345 | 0.26345 | 0.26345 | 0.0 | 2.86 Comm | 0.26023 | 0.26023 | 0.26023 | 0.0 | 2.82 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.00 Modify | 0.0010383 | 0.0010383 | 0.0010383 | 0.0 | 0.01 Other | | 0.7237 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7387 ave 7387 max 7387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43590 ave 43590 max 43590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43590 Ave neighs/atom = 375.776 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 : 950309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 950309 -405.17216 -405.17216 139.39258 303.07844 -553.6736 668.77289 -405.17216 0 950400 -405.17367 -405.17367 3.0574679 30.473721 -33.462677 12.16136 -405.17367 0 950500 -405.17369 -405.17369 0.81667025 0.82154887 -5.7100122 7.3384741 -405.17369 0 950600 -405.17369 -405.17369 -2.1201171 -3.3777947 -2.4037676 -0.57878886 -405.17369 0 950700 -405.17369 -405.17369 -0.4751289 0.15613444 -0.69755115 -0.88396999 -405.17369 0 950800 -405.17369 -405.17369 0.19677024 0.12746866 0.53962752 -0.07678547 -405.17369 0 950900 -405.17369 -405.17369 -0.0090230292 0.056420941 -0.0030823508 -0.080407678 -405.17369 0 951000 -405.17369 -405.17369 -0.02256099 -0.077087268 -0.12688521 0.13628951 -405.17369 0 951044 -405.17369 -405.17369 0.049066117 -0.027367408 0.029094414 0.14547134 -405.17369 0 Loop time of 15.3753 on 1 procs for 735 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.172156452 -405.173688962 -405.173688962 Force two-norm initial, final = 0.808776 0.00014335 Force max component initial, final = 0.570733 0.000124129 Final line search alpha, max atom move = 1 0.000124129 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.522 | 13.522 | 13.522 | 0.0 | 87.95 Neigh | 0.51721 | 0.51721 | 0.51721 | 0.0 | 3.36 Comm | 0.29225 | 0.29225 | 0.29225 | 0.0 | 1.90 Output | 0.00038004 | 0.00038004 | 0.00038004 | 0.0 | 0.00 Modify | 0.021978 | 0.021978 | 0.021978 | 0.0 | 0.14 Other | | 1.021 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7386 ave 7386 max 7386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43547 ave 43547 max 43547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43547 Ave neighs/atom = 375.405 Neighbor list builds = 70 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 951044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951044 -405.05881 -405.05881 204.29882 114.69101 -497.95229 996.15775 -405.05881 0 951100 -405.06195 -405.06195 -27.388927 -43.32745 -34.358228 -4.4811037 -405.06195 0 951200 -405.06203 -405.06203 -7.943901 -8.3632951 -13.950994 -1.5174138 -405.06203 0 951300 -405.06204 -405.06204 0.18467088 -0.20885082 -0.39160591 1.1544694 -405.06204 0 951400 -405.06204 -405.06204 0.18315623 0.24145794 0.01966363 0.28834712 -405.06204 0 951500 -405.06204 -405.06204 -0.00025362568 -0.055631009 0.093604216 -0.038734084 -405.06204 0 951568 -405.06204 -405.06204 -0.18917587 -0.19461488 -0.19581396 -0.17709876 -405.06204 0 Loop time of 11.4224 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 = -405.058809331 -405.062042319 -405.062042319 Force two-norm initial, final = 0.999113 0.000297825 Force max component initial, final = 0.850215 0.000167189 Final line search alpha, max atom move = 1 0.000167189 Iterations, force evaluations = 524 1048 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5278 | 9.5278 | 9.5278 | 0.0 | 83.41 Neigh | 0.90838 | 0.90838 | 0.90838 | 0.0 | 7.95 Comm | 0.22894 | 0.22894 | 0.22894 | 0.0 | 2.00 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.00 Modify | 0.0011823 | 0.0011823 | 0.0011823 | 0.0 | 0.01 Other | | 0.7558 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7394 ave 7394 max 7394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43502 ave 43502 max 43502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43502 Ave neighs/atom = 375.017 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 : 951568 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 951568 -404.9147 -404.9147 292.90589 -56.102026 -399.56397 1334.3837 -404.9147 0 951600 -404.91962 -404.91962 16.158006 59.857154 28.672039 -40.055175 -404.91962 0 951700 -404.92003 -404.92003 -26.418383 -12.163216 -28.66571 -38.426223 -404.92003 0 951800 -404.92006 -404.92006 -5.3104924 5.4943762 -18.571185 -2.854668 -404.92006 0 951900 -404.92006 -404.92006 -0.77696135 1.5473535 0.40589806 -4.2841356 -404.92006 0 952000 -404.92006 -404.92006 0.42985383 0.34462092 0.80896239 0.13597817 -404.92006 0 952100 -404.92006 -404.92006 0.048484301 0.05675743 0.026322805 0.062372667 -404.92006 0 952200 -404.92006 -404.92006 0.0011282241 -0.0013172936 -0.0012569083 0.0059588743 -404.92006 0 952300 -404.92006 -404.92006 -0.0016851302 0.0057531112 -0.0091011596 -0.0017073423 -404.92006 0 952314 -404.92006 -404.92006 4.7588073e-05 8.6079131e-05 -2.4350571e-06 5.9120145e-05 -404.92006 0 Loop time of 15.9861 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 = -404.914704433 -404.920056757 -404.920056757 Force two-norm initial, final = 1.24865 3.24919e-07 Force max component initial, final = 1.13907 7.35037e-08 Final line search alpha, max atom move = 1 7.35037e-08 Iterations, force evaluations = 746 1492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.372 | 13.372 | 13.372 | 0.0 | 83.65 Neigh | 1.0305 | 1.0305 | 1.0305 | 0.0 | 6.45 Comm | 0.56767 | 0.56767 | 0.56767 | 0.0 | 3.55 Output | 0.00042415 | 0.00042415 | 0.00042415 | 0.0 | 0.00 Modify | 0.022141 | 0.022141 | 0.022141 | 0.0 | 0.14 Other | | 0.9935 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7384 ave 7384 max 7384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43482 ave 43482 max 43482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43482 Ave neighs/atom = 374.845 Neighbor list builds = 110 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 : 952314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 952314 -404.74928 -404.74928 341.57058 -223.12558 -344.32251 1592.1598 -404.74928 0 952400 -404.75636 -404.75636 8.272578 -2.1487153 12.552648 14.413801 -404.75636 0 952500 -404.7564 -404.7564 -5.0588891 -2.2505067 -5.8246897 -7.1014711 -404.7564 0 952600 -404.7564 -404.7564 2.9273006 2.1320123 2.4989248 4.1509646 -404.7564 0 952700 -404.7564 -404.7564 0.5793805 1.2010497 1.1199607 -0.58286893 -404.7564 0 952800 -404.7564 -404.7564 -0.31352203 -0.66781898 -0.13686394 -0.13588318 -404.7564 0 952900 -404.7564 -404.7564 -0.041361415 -0.0064777458 0.0021686121 -0.11977511 -404.7564 0 953000 -404.7564 -404.7564 -0.0096876702 0.010671139 -0.012472341 -0.027261808 -404.7564 0 953100 -404.7564 -404.7564 0.0014775535 -0.01337982 0.016823303 0.00098917815 -404.7564 0 953200 -404.7564 -404.7564 0.0016269571 -0.0022786607 0.0050626125 0.0020969195 -404.7564 0 953300 -404.7564 -404.7564 0.0064959759 0.0037758958 0.010397593 0.0053144392 -404.7564 0 953400 -404.7564 -404.7564 8.5064254e-06 0.00025427736 -6.4694382e-05 -0.0001640637 -404.7564 0 953459 -404.7564 -404.7564 -2.8456535e-07 -2.6747784e-06 1.7632615e-06 5.7820817e-08 -404.7564 0 Loop time of 23.8226 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 = -404.749283296 -404.756402681 -404.756402681 Force two-norm initial, final = 1.4714 2.75206e-09 Force max component initial, final = 1.35945 2.28482e-09 Final line search alpha, max atom move = 1 2.28482e-09 Iterations, force evaluations = 1145 2290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.87 | 20.87 | 20.87 | 0.0 | 87.61 Neigh | 0.86107 | 0.86107 | 0.86107 | 0.0 | 3.61 Comm | 0.5542 | 0.5542 | 0.5542 | 0.0 | 2.33 Output | 0.0005765 | 0.0005765 | 0.0005765 | 0.0 | 0.00 Modify | 0.0026343 | 0.0026343 | 0.0026343 | 0.0 | 0.01 Other | | 1.534 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7384 ave 7384 max 7384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43466 ave 43466 max 43466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43466 Ave neighs/atom = 374.707 Neighbor list builds = 100 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 953459 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 953459 -404.57265 -404.57265 355.77598 -367.6837 -284.38888 1719.4005 -404.57265 0 953500 -404.58045 -404.58045 -67.951774 -24.37254 -49.69916 -129.78362 -404.58045 0 953600 -404.58081 -404.58081 1.562869 -0.3019538 -16.044635 21.035195 -404.58081 0 953700 -404.58083 -404.58083 -2.5583745 0.006933656 -4.7667572 -2.9153001 -404.58083 0 953800 -404.58083 -404.58083 -0.67401326 1.0292204 -0.46466634 -2.5865938 -404.58083 0 953900 -404.58083 -404.58083 -4.0188363 -1.6583648 -0.66964743 -9.7284966 -404.58083 0 954000 -404.58083 -404.58083 0.25857823 -0.09904348 0.34675598 0.5280222 -404.58083 0 954100 -404.58083 -404.58083 -0.022659659 -0.28118403 0.033523661 0.17968139 -404.58083 0 954200 -404.58083 -404.58083 -0.00078416754 -0.055918443 0.015991525 0.037574416 -404.58083 0 954300 -404.58083 -404.58083 0.0053767792 0.0075207777 0.0096934696 -0.0010839096 -404.58083 0 954319 -404.58083 -404.58083 -0.0063113614 -0.0049866519 -0.01671269 0.0027652572 -404.58083 0 Loop time of 18.3691 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 = -404.572645665 -404.5808286 -404.5808286 Force two-norm initial, final = 1.59422 1.5538e-05 Force max component initial, final = 1.4685 1.42785e-05 Final line search alpha, max atom move = 1 1.42785e-05 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.588 | 15.588 | 15.588 | 0.0 | 84.86 Neigh | 1.1416 | 1.1416 | 1.1416 | 0.0 | 6.21 Comm | 0.44364 | 0.44364 | 0.44364 | 0.0 | 2.42 Output | 0.00042057 | 0.00042057 | 0.00042057 | 0.0 | 0.00 Modify | 0.018368 | 0.018368 | 0.018368 | 0.0 | 0.10 Other | | 1.177 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7384 ave 7384 max 7384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43411 ave 43411 max 43411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43411 Ave neighs/atom = 374.233 Neighbor list builds = 124 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 954319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 954319 -404.3941 -404.3941 361.22038 -467.60894 -221.84844 1773.1185 -404.3941 0 954400 -404.40241 -404.40241 -19.520494 -42.836676 -128.65478 112.92998 -404.40241 0 954500 -404.40251 -404.40251 -0.19354724 -2.3130404 2.4250383 -0.69263964 -404.40251 0 954600 -404.40251 -404.40251 0.28411812 0.62841921 2.221145 -1.9972098 -404.40251 0 954700 -404.40251 -404.40251 0.31901518 2.5103424 -1.6940476 0.14075076 -404.40251 0 954800 -404.40251 -404.40251 0.60436669 0.63961063 0.4433272 0.73016223 -404.40251 0 954900 -404.40251 -404.40251 -0.067451844 0.062081005 -0.32630926 0.06187272 -404.40251 0 955000 -404.40251 -404.40251 0.081600069 0.23627088 -0.31945092 0.32798024 -404.40251 0 955100 -404.40251 -404.40251 0.093366004 0.14335958 0.13701044 -0.00027200206 -404.40251 0 955200 -404.40251 -404.40251 0.061595259 0.032863935 0.028660143 0.1232617 -404.40251 0 955300 -404.40251 -404.40251 0.0021313198 -0.044779063 -0.049330896 0.10050392 -404.40251 0 955400 -404.40251 -404.40251 -0.026487928 -0.047117222 0.0081427391 -0.040489302 -404.40251 0 955500 -404.40251 -404.40251 0.0025394582 0.0029506138 0.0022477756 0.0024199852 -404.40251 0 955600 -404.40251 -404.40251 9.9941385e-07 -2.263016e-06 2.6821379e-05 -2.1560121e-05 -404.40251 0 955700 -404.40251 -404.40251 -3.4148875e-06 -7.063517e-07 -8.3105237e-06 -1.2277872e-06 -404.40251 0 955800 -404.40251 -404.40251 1.2285029e-08 -1.3522001e-08 4.0668505e-09 4.6310238e-08 -404.40251 0 955842 -404.40251 -404.40251 7.2830648e-09 2.0340291e-08 -4.5607957e-09 6.069699e-09 -404.40251 0 Loop time of 31.839 on 1 procs for 1523 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.394099585 -404.402510302 -404.402510302 Force two-norm initial, final = 1.65182 1.91688e-11 Force max component initial, final = 1.51483 1.73871e-11 Final line search alpha, max atom move = 1 1.73871e-11 Iterations, force evaluations = 1523 3046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.68 | 27.68 | 27.68 | 0.0 | 86.94 Neigh | 1.2823 | 1.2823 | 1.2823 | 0.0 | 4.03 Comm | 0.93143 | 0.93143 | 0.93143 | 0.0 | 2.93 Output | 0.00072074 | 0.00072074 | 0.00072074 | 0.0 | 0.00 Modify | 0.0034156 | 0.0034156 | 0.0034156 | 0.0 | 0.01 Other | | 1.941 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7393 ave 7393 max 7393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43371 ave 43371 max 43371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43371 Ave neighs/atom = 373.888 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 : 955842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 955842 -404.22131 -404.22131 348.28035 -521.8306 -178.33576 1745.0074 -404.22131 0 955900 -404.22903 -404.22903 35.038795 78.766226 6.8854916 19.464667 -404.22903 0 956000 -404.22923 -404.22923 5.6601661 13.934166 -14.483587 17.529919 -404.22923 0 956100 -404.22924 -404.22924 5.2986537 2.2508399 6.4673301 7.1777912 -404.22924 0 956200 -404.22924 -404.22924 -0.077718418 0.045190027 0.50517885 -0.78352413 -404.22924 0 956300 -404.22924 -404.22924 0.0024874529 -0.58428728 0.51364642 0.078103218 -404.22924 0 956400 -404.22924 -404.22924 0.15853117 -0.16981648 0.22809908 0.41731091 -404.22924 0 956435 -404.22924 -404.22924 0.12189518 0.18080506 0.036765977 0.14811451 -404.22924 0 Loop time of 13.2366 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 = -404.221311598 -404.229243404 -404.229243404 Force two-norm initial, final = 1.6348 0.000210232 Force max component initial, final = 1.49128 0.000154607 Final line search alpha, max atom move = 1 0.000154607 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.884 | 10.884 | 10.884 | 0.0 | 82.23 Neigh | 1.1955 | 1.1955 | 1.1955 | 0.0 | 9.03 Comm | 0.31891 | 0.31891 | 0.31891 | 0.0 | 2.41 Output | 0.00028944 | 0.00028944 | 0.00028944 | 0.0 | 0.00 Modify | 0.0014181 | 0.0014181 | 0.0014181 | 0.0 | 0.01 Other | | 0.8364 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7393 ave 7393 max 7393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 Neighbor list builds = 152 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 956435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 956435 -404.20689 -404.20689 62.433096 13.510875 -66.679421 240.46783 -404.20689 0 956500 -404.20703 -404.20703 -0.25225138 -5.6043404 10.705844 -5.858258 -404.20703 0 956600 -404.20703 -404.20703 0.1268771 2.5457703 -1.6474442 -0.51769477 -404.20703 0 956700 -404.20703 -404.20703 -0.19762163 -0.039534369 0.045543952 -0.59887447 -404.20703 0 956800 -404.20703 -404.20703 -0.15181815 -0.24046778 0.13180188 -0.34678854 -404.20703 0 956900 -404.20703 -404.20703 -0.0045736597 -0.0072531725 0.012665373 -0.01913318 -404.20703 0 957000 -404.20703 -404.20703 0.00053321976 -0.0083057268 -0.010166169 0.020071555 -404.20703 0 957029 -404.20703 -404.20703 1.0317797e-05 -0.00022957047 0.00023568879 2.4835069e-05 -404.20703 0 Loop time of 12.1409 on 1 procs for 594 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.206892418 -404.207031824 -404.207031824 Force two-norm initial, final = 0.221829 3.04222e-07 Force max component initial, final = 0.205574 2.01507e-07 Final line search alpha, max atom move = 1 2.01507e-07 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.673 | 10.673 | 10.673 | 0.0 | 87.91 Neigh | 0.30165 | 0.30165 | 0.30165 | 0.0 | 2.48 Comm | 0.2274 | 0.2274 | 0.2274 | 0.0 | 1.87 Output | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.00 Modify | 0.02175 | 0.02175 | 0.02175 | 0.0 | 0.18 Other | | 0.9163 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7393 ave 7393 max 7393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 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 : 957029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 957029 -404.03703 -404.03703 323.97006 -544.62113 -150.22131 1666.7526 -404.03703 0 957100 -404.04402 -404.04402 -64.953196 -89.241276 -102.46113 -3.1571824 -404.04402 0 957200 -404.04408 -404.04408 -5.0653141 -2.7087363 4.0794768 -16.566683 -404.04408 0 957300 -404.04409 -404.04409 0.73248178 2.5419619 5.2746554 -5.619172 -404.04409 0 957400 -404.04409 -404.04409 0.88165549 0.58858221 0.48470559 1.5716787 -404.04409 0 957500 -404.04409 -404.04409 0.36285375 -0.12194784 -0.10627005 1.3167791 -404.04409 0 957600 -404.04409 -404.04409 0.39443344 0.034015859 -0.020822858 1.1701073 -404.04409 0 957700 -404.04409 -404.04409 0.30347671 0.094895796 0.048935406 0.76659893 -404.04409 0 957800 -404.04409 -404.04409 -0.014492453 0.0011352517 -0.018701107 -0.025911504 -404.04409 0 957900 -404.04409 -404.04409 -0.00014388131 -2.0222687e-05 -0.00053568489 0.00012426364 -404.04409 0 958000 -404.04409 -404.04409 -4.8162581e-06 -6.9953183e-06 -3.8401426e-06 -3.6133134e-06 -404.04409 0 958100 -404.04409 -404.04409 -1.8276293e-08 -9.8919456e-08 -7.7114147e-08 1.2120472e-07 -404.04409 0 958129 -404.04409 -404.04409 2.0804047e-08 1.2258382e-08 2.8572799e-08 2.1580961e-08 -404.04409 0 Loop time of 23.1251 on 1 procs for 1100 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.037028738 -404.044092496 -404.044092496 Force two-norm initial, final = 1.57031 1.00654e-10 Force max component initial, final = 1.42499 2.44342e-11 Final line search alpha, max atom move = 1 2.44342e-11 Iterations, force evaluations = 1100 2200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.969 | 19.969 | 19.969 | 0.0 | 86.35 Neigh | 1.0897 | 1.0897 | 1.0897 | 0.0 | 4.71 Comm | 0.65981 | 0.65981 | 0.65981 | 0.0 | 2.85 Output | 0.0005219 | 0.0005219 | 0.0005219 | 0.0 | 0.00 Modify | 0.0025232 | 0.0025232 | 0.0025232 | 0.0 | 0.01 Other | | 1.403 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7394 ave 7394 max 7394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43322 ave 43322 max 43322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43322 Ave neighs/atom = 373.466 Neighbor list builds = 126 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 958129 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 958129 -403.89306 -403.89306 298.90373 -509.68794 -102.54152 1508.9406 -403.89306 0 958200 -403.89864 -403.89864 -47.340414 -29.663462 -91.445309 -20.912471 -403.89864 0 958300 -403.8987 -403.8987 2.0175669 2.7288751 9.2045651 -5.8807396 -403.8987 0 958400 -403.8987 -403.8987 1.0479262 2.1542738 1.9246217 -0.93511697 -403.8987 0 958500 -403.8987 -403.8987 0.014734793 0.093204039 -0.22528339 0.17628373 -403.8987 0 958600 -403.8987 -403.8987 -0.00039435984 0.013084852 -0.015341148 0.0010732169 -403.8987 0 958700 -403.8987 -403.8987 -9.7916402e-06 -3.5711144e-05 -9.2271917e-05 9.8608141e-05 -403.8987 0 958800 -403.8987 -403.8987 -1.078039e-05 -1.0319252e-05 -1.6908162e-05 -5.1137575e-06 -403.8987 0 958900 -403.8987 -403.8987 -4.8771355e-08 -2.6806426e-07 2.3575418e-07 -1.1400399e-07 -403.8987 0 959000 -403.8987 -403.8987 4.6098987e-09 9.4023417e-09 2.6351629e-08 -2.1924275e-08 -403.8987 0 959033 -403.8987 -403.8987 -6.4218179e-09 -4.6718972e-11 -1.1268044e-08 -7.9506909e-09 -403.8987 0 Loop time of 19.2294 on 1 procs for 904 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.893059489 -403.898702489 -403.898702489 Force two-norm initial, final = 1.42292 1.21516e-11 Force max component initial, final = 1.29046 9.63862e-12 Final line search alpha, max atom move = 1 9.63862e-12 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.49 | 16.49 | 16.49 | 0.0 | 85.76 Neigh | 1.0191 | 1.0191 | 1.0191 | 0.0 | 5.30 Comm | 0.46421 | 0.46421 | 0.46421 | 0.0 | 2.41 Output | 0.00050664 | 0.00050664 | 0.00050664 | 0.0 | 0.00 Modify | 0.002058 | 0.002058 | 0.002058 | 0.0 | 0.01 Other | | 1.253 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7422 ave 7422 max 7422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 Neighbor list builds = 127 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 : 959033 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959033 -403.77015 -403.77015 257.03132 -457.16705 -73.941371 1302.2024 -403.77015 0 959100 -403.77424 -403.77424 12.94907 18.301456 -3.47182 24.017576 -403.77424 0 959200 -403.77429 -403.77429 0.23133182 0.14674101 2.471065 -1.9238105 -403.77429 0 959300 -403.77429 -403.77429 -0.042165991 0.43709641 0.30933427 -0.87292865 -403.77429 0 959400 -403.77429 -403.77429 -0.4291954 -0.28324657 -0.89061401 -0.11372561 -403.77429 0 959500 -403.77429 -403.77429 -0.019469539 -0.060551326 0.091643336 -0.089500628 -403.77429 0 959600 -403.77429 -403.77429 -0.00047824019 0.0013288399 0.00089415116 -0.0036577116 -403.77429 0 959700 -403.77429 -403.77429 0.0065342308 0.0055297809 0.0068992774 0.0071736342 -403.77429 0 959800 -403.77429 -403.77429 1.8800603e-05 3.6361183e-07 -5.9124935e-05 0.00011516313 -403.77429 0 959900 -403.77429 -403.77429 -4.665375e-08 -4.7237586e-08 -6.3069109e-08 -2.9654555e-08 -403.77429 0 959929 -403.77429 -403.77429 -1.5560255e-08 -1.6656925e-08 -1.7633796e-08 -1.2390045e-08 -403.77429 0 Loop time of 18.46 on 1 procs for 896 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.77014575 -403.774289745 -403.774289745 Force two-norm initial, final = 1.23135 2.54168e-11 Force max component initial, final = 1.11397 1.50876e-11 Final line search alpha, max atom move = 1 1.50876e-11 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.374 | 16.374 | 16.374 | 0.0 | 88.70 Neigh | 0.39222 | 0.39222 | 0.39222 | 0.0 | 2.12 Comm | 0.46441 | 0.46441 | 0.46441 | 0.0 | 2.52 Output | 0.00043821 | 0.00043821 | 0.00043821 | 0.0 | 0.00 Modify | 0.0020967 | 0.0020967 | 0.0020967 | 0.0 | 0.01 Other | | 1.227 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7423 ave 7423 max 7423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 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 : 959929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 959929 -403.67055 -403.67055 197.44096 -385.02439 -64.763537 1042.1108 -403.67055 0 960000 -403.67322 -403.67322 -15.97636 -25.409466 -21.741745 -0.77786888 -403.67322 0 960100 -403.67325 -403.67325 6.9283212 0.80282501 6.093911 13.888228 -403.67325 0 960200 -403.67325 -403.67325 -0.42739877 -0.096629861 -1.340031 0.15446454 -403.67325 0 960300 -403.67325 -403.67325 0.31161864 0.028315574 -0.010144456 0.91668479 -403.67325 0 960400 -403.67325 -403.67325 -0.3236263 -0.87056358 -0.33570957 0.23539424 -403.67325 0 960500 -403.67325 -403.67325 -0.018821638 -0.021090049 0.0094091174 -0.044783981 -403.67325 0 960569 -403.67325 -403.67325 0.00013769453 -0.0047942867 0.0013477813 0.003859589 -403.67325 0 Loop time of 13.3496 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 = -403.670551195 -403.673250008 -403.673250008 Force two-norm initial, final = 0.991992 5.5227e-06 Force max component initial, final = 0.891697 4.10367e-06 Final line search alpha, max atom move = 1 4.10367e-06 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.553 | 11.553 | 11.553 | 0.0 | 86.54 Neigh | 0.46556 | 0.46556 | 0.46556 | 0.0 | 3.49 Comm | 0.37796 | 0.37796 | 0.37796 | 0.0 | 2.83 Output | 0.020735 | 0.020735 | 0.020735 | 0.0 | 0.16 Modify | 0.0014019 | 0.0014019 | 0.0014019 | 0.0 | 0.01 Other | | 0.9314 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7424 ave 7424 max 7424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43310 ave 43310 max 43310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43310 Ave neighs/atom = 373.362 Neighbor list builds = 64 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 960569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 960569 -403.59581 -403.59581 152.32968 -291.66848 -42.457213 791.11473 -403.59581 0 960600 -403.59724 -403.59724 -4.854242 -16.928422 -5.8944449 8.2601413 -403.59724 0 960700 -403.59734 -403.59734 -2.2329581 7.855664 -13.172091 -1.3824472 -403.59734 0 960800 -403.59734 -403.59734 2.0240923 0.64896972 1.8481789 3.5751282 -403.59734 0 960900 -403.59734 -403.59734 1.3613782 1.6479302 1.2852031 1.1510014 -403.59734 0 961000 -403.59734 -403.59734 0.44624381 0.86184884 1.1756168 -0.6987342 -403.59734 0 961100 -403.59734 -403.59734 -0.012374035 0.098935569 -0.14340548 0.0073478084 -403.59734 0 961200 -403.59734 -403.59734 0.031307887 0.018212993 0.049299282 0.026411385 -403.59734 0 961300 -403.59734 -403.59734 -0.003729372 0.0052739102 -0.012223874 -0.0042381524 -403.59734 0 961400 -403.59734 -403.59734 -6.5890292e-07 -2.9512378e-06 2.0283216e-06 -1.0537925e-06 -403.59734 0 961500 -403.59734 -403.59734 1.8120849e-08 2.2528719e-08 -5.0090749e-08 8.1924579e-08 -403.59734 0 961562 -403.59734 -403.59734 6.1220525e-09 2.9830915e-09 2.2573826e-08 -7.1907598e-09 -403.59734 0 Loop time of 20.4365 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 = -403.595809963 -403.597342159 -403.597342159 Force two-norm initial, final = 0.75208 2.05491e-11 Force max component initial, final = 0.677063 1.93216e-11 Final line search alpha, max atom move = 1 1.93216e-11 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.938 | 17.938 | 17.938 | 0.0 | 87.78 Neigh | 0.52525 | 0.52525 | 0.52525 | 0.0 | 2.57 Comm | 0.39596 | 0.39596 | 0.39596 | 0.0 | 1.94 Output | 0.00049496 | 0.00049496 | 0.00049496 | 0.0 | 0.00 Modify | 0.0023327 | 0.0023327 | 0.0023327 | 0.0 | 0.01 Other | | 1.574 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 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 : 961562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961562 -403.547 -403.547 98.709679 -192.84345 -20.500819 509.47331 -403.547 0 961600 -403.54762 -403.54762 2.8152193 10.645476 7.4930764 -9.6928947 -403.54762 0 961700 -403.54765 -403.54765 -1.2526995 4.9145238 -5.0314697 -3.6411528 -403.54765 0 961800 -403.54765 -403.54765 -0.43649796 0.57153619 -1.4233582 -0.45767188 -403.54765 0 961900 -403.54765 -403.54765 0.24298392 -0.23056124 -0.071355276 1.0308683 -403.54765 0 961936 -403.54765 -403.54765 0.022383965 0.0073933675 -0.037909534 0.097668062 -403.54765 0 Loop time of 7.87417 on 1 procs for 374 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.546995358 -403.547652185 -403.547652185 Force two-norm initial, final = 0.486124 0.000115074 Force max component initial, final = 0.436092 8.35977e-05 Final line search alpha, max atom move = 1 8.35977e-05 Iterations, force evaluations = 374 748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7277 | 6.7277 | 6.7277 | 0.0 | 85.44 Neigh | 0.31909 | 0.31909 | 0.31909 | 0.0 | 4.05 Comm | 0.34173 | 0.34173 | 0.34173 | 0.0 | 4.34 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.00 Modify | 0.00084329 | 0.00084329 | 0.00084329 | 0.0 | 0.01 Other | | 0.4846 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 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 : 961936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 961936 -403.5248 -403.5248 58.796588 -73.70413 -3.3303416 253.42423 -403.5248 0 962000 -403.52495 -403.52495 14.072543 16.889806 8.559314 16.768509 -403.52495 0 962100 -403.52496 -403.52496 0.15248909 1.0187612 0.85571392 -1.4170078 -403.52496 0 962200 -403.52496 -403.52496 -0.20767979 -0.60696911 1.0597208 -1.0757911 -403.52496 0 962300 -403.52496 -403.52496 0.22962189 0.088214094 -0.14595692 0.74660851 -403.52496 0 962400 -403.52496 -403.52496 0.2590442 0.29191175 0.29463391 0.19058695 -403.52496 0 962500 -403.52496 -403.52496 0.004084989 -0.030968895 0.0029720875 0.040251775 -403.52496 0 962588 -403.52496 -403.52496 0.020008607 0.000857428 0.021078776 0.038089618 -403.52496 0 Loop time of 13.2528 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 = -403.524800543 -403.524957082 -403.524957082 Force two-norm initial, final = 0.235227 4.01313e-05 Force max component initial, final = 0.216945 3.26064e-05 Final line search alpha, max atom move = 1 3.26064e-05 Iterations, force evaluations = 652 1304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.866 | 11.866 | 11.866 | 0.0 | 89.54 Neigh | 0.1776 | 0.1776 | 0.1776 | 0.0 | 1.34 Comm | 0.33818 | 0.33818 | 0.33818 | 0.0 | 2.55 Output | 0.020744 | 0.020744 | 0.020744 | 0.0 | 0.16 Modify | 0.021866 | 0.021866 | 0.021866 | 0.0 | 0.16 Other | | 0.8281 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7424 ave 7424 max 7424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 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 : 962588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 962588 -403.52962 -403.52962 -9.4438532 26.142041 -5.8758961 -48.597704 -403.52962 0 962600 -403.52964 -403.52964 -7.3921015 -15.503196 -6.8646209 0.19151223 -403.52964 0 962700 -403.52964 -403.52964 0.20746519 -1.0839159 0.42364226 1.2826692 -403.52964 0 962800 -403.52965 -403.52965 -1.2397685 -0.60704747 -2.3574921 -0.75476593 -403.52965 0 962900 -403.52965 -403.52965 0.33626046 0.056773879 0.222528 0.7294795 -403.52965 0 963000 -403.52965 -403.52965 -0.1703937 -0.38378962 -0.070443624 -0.056947858 -403.52965 0 963100 -403.52965 -403.52965 -0.015594505 -0.077577549 -0.02425343 0.055047462 -403.52965 0 963159 -403.52965 -403.52965 -0.0049945841 -0.02859204 0.00031725259 0.013291035 -403.52965 0 Loop time of 11.5799 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 = -403.52962406 -403.529645572 -403.529645572 Force two-norm initial, final = 0.0533261 3.05864e-05 Force max component initial, final = 0.0416046 2.44772e-05 Final line search alpha, max atom move = 1 2.44772e-05 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.154 | 10.154 | 10.154 | 0.0 | 87.68 Neigh | 0.20181 | 0.20181 | 0.20181 | 0.0 | 1.74 Comm | 0.31051 | 0.31051 | 0.31051 | 0.0 | 2.68 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.00 Modify | 0.0013275 | 0.0013275 | 0.0013275 | 0.0 | 0.01 Other | | 0.9123 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43264 ave 43264 max 43264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43264 Ave neighs/atom = 372.966 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 : 963159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963159 -403.56128 -403.56128 -64.188908 121.48038 9.1059093 -323.15301 -403.56128 0 963200 -403.56153 -403.56153 -32.601652 -17.081298 -31.800849 -48.92281 -403.56153 0 963300 -403.56156 -403.56156 2.7677433 11.173437 0.539517 -3.4097237 -403.56156 0 963400 -403.56156 -403.56156 0.037980705 0.1555658 2.7949067 -2.8365303 -403.56156 0 963500 -403.56156 -403.56156 -1.3307053 -2.6681857 -2.6313232 1.3073929 -403.56156 0 963600 -403.56156 -403.56156 -0.32527149 0.07690836 -0.2097646 -0.84295823 -403.56156 0 963691 -403.56156 -403.56156 -0.0016879434 -0.071398912 -0.01640675 0.082741831 -403.56156 0 Loop time of 11.4937 on 1 procs for 532 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.561279702 -403.561560725 -403.561560725 Force two-norm initial, final = 0.308429 0.000107537 Force max component initial, final = 0.27665 7.08363e-05 Final line search alpha, max atom move = 1 7.08363e-05 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5826 | 9.5826 | 9.5826 | 0.0 | 83.37 Neigh | 0.73955 | 0.73955 | 0.73955 | 0.0 | 6.43 Comm | 0.38854 | 0.38854 | 0.38854 | 0.0 | 3.38 Output | 0.016621 | 0.016621 | 0.016621 | 0.0 | 0.14 Modify | 0.0012217 | 0.0012217 | 0.0012217 | 0.0 | 0.01 Other | | 0.7652 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43296 ave 43296 max 43296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43296 Ave neighs/atom = 373.241 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 : 963691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 963691 -403.61958 -403.61958 -127.11681 213.54595 16.793099 -611.68948 -403.61958 0 963700 -403.62022 -403.62022 69.090252 -118.56722 209.93462 115.90335 -403.62022 0 963800 -403.62049 -403.62049 -20.885314 -39.879984 -4.8174563 -17.958502 -403.62049 0 963900 -403.62051 -403.62051 -5.3250452 -3.9087478 -8.0583086 -4.0080791 -403.62051 0 964000 -403.62051 -403.62051 -0.16188602 -1.5863487 -1.177837 2.2785277 -403.62051 0 964100 -403.62051 -403.62051 0.075628393 -0.4027994 0.67760977 -0.047925194 -403.62051 0 964200 -403.62051 -403.62051 -0.0025341978 -0.0068430295 0.071298755 -0.072058319 -403.62051 0 964300 -403.62051 -403.62051 -2.1064497e-05 -0.0010471383 0.0008584813 0.00012546354 -403.62051 0 964361 -403.62051 -403.62051 -2.0059153e-06 -1.6486685e-05 1.4856642e-05 -4.3877035e-06 -403.62051 0 Loop time of 14.2309 on 1 procs for 670 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.619581035 -403.620513138 -403.620513138 Force two-norm initial, final = 0.576606 1.95134e-08 Force max component initial, final = 0.523629 1.41103e-08 Final line search alpha, max atom move = 1 1.41103e-08 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.294 | 12.294 | 12.294 | 0.0 | 86.39 Neigh | 0.67758 | 0.67758 | 0.67758 | 0.0 | 4.76 Comm | 0.37149 | 0.37149 | 0.37149 | 0.0 | 2.61 Output | 0.016614 | 0.016614 | 0.016614 | 0.0 | 0.12 Modify | 0.0015507 | 0.0015507 | 0.0015507 | 0.0 | 0.01 Other | | 0.8701 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7442 ave 7442 max 7442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43292 ave 43292 max 43292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43292 Ave neighs/atom = 373.207 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 : 964361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 964361 -403.70359 -403.70359 -174.11212 310.70527 34.238982 -867.28062 -403.70359 0 964400 -403.7054 -403.7054 -3.2674416 2.9813524 -18.154445 5.370768 -403.7054 0 964500 -403.70547 -403.70547 -23.25353 -44.148263 -24.227309 -1.3850186 -403.70547 0 964600 -403.70547 -403.70547 -0.99782004 -1.3178912 2.3817779 -4.0573468 -403.70547 0 964700 -403.70547 -403.70547 0.44837031 0.95113353 0.12371249 0.27026491 -403.70547 0 964800 -403.70547 -403.70547 -0.034394657 0.03219196 -0.13965803 0.004282096 -403.70547 0 964900 -403.70547 -403.70547 0.046437837 0.080952259 0.048779868 0.0095813837 -403.70547 0 965000 -403.70547 -403.70547 0.00039608072 0.00023239387 3.7809575e-05 0.00091803873 -403.70547 0 965044 -403.70547 -403.70547 -0.0041740929 -0.0049660829 -0.0020805268 -0.0054756691 -403.70547 0 Loop time of 14.4338 on 1 procs for 683 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.703589681 -403.705472324 -403.705472324 Force two-norm initial, final = 0.820166 6.60976e-06 Force max component initial, final = 0.742327 4.68705e-06 Final line search alpha, max atom move = 1 4.68705e-06 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.287 | 12.287 | 12.287 | 0.0 | 85.13 Neigh | 0.71285 | 0.71285 | 0.71285 | 0.0 | 4.94 Comm | 0.44482 | 0.44482 | 0.44482 | 0.0 | 3.08 Output | 0.00033021 | 0.00033021 | 0.00033021 | 0.0 | 0.00 Modify | 0.001534 | 0.001534 | 0.001534 | 0.0 | 0.01 Other | | 0.987 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7441 ave 7441 max 7441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43284 ave 43284 max 43284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43284 Ave neighs/atom = 373.138 Neighbor list builds = 78 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 965044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965044 -403.81196 -403.81196 -220.00163 380.70526 60.246293 -1100.9564 -403.81196 0 965100 -403.81495 -403.81495 -4.9569173 -19.790791 34.185894 -29.265855 -403.81495 0 965200 -403.81506 -403.81506 -8.2504093 1.8013156 -16.618645 -9.9338983 -403.81506 0 965300 -403.81506 -403.81506 -0.26388386 -0.39758487 1.324196 -1.7182627 -403.81506 0 965400 -403.81506 -403.81506 -0.63416479 -1.2714872 -0.16860248 -0.46240471 -403.81506 0 965500 -403.81506 -403.81506 -0.53176394 -0.5366801 -0.79833971 -0.26027202 -403.81506 0 965600 -403.81506 -403.81506 -0.0035554868 0.0033174176 -0.011647063 -0.0023368147 -403.81506 0 965700 -403.81506 -403.81506 -0.0016053503 -0.0018016463 -0.0013761638 -0.0016382408 -403.81506 0 965800 -403.81506 -403.81506 3.5115217e-08 -2.7823429e-06 1.2964709e-06 1.5912177e-06 -403.81506 0 965900 -403.81506 -403.81506 4.2753351e-08 2.8725234e-08 5.6683926e-08 4.2850894e-08 -403.81506 0 965929 -403.81506 -403.81506 -1.3058522e-08 -4.9937215e-09 -3.2563737e-08 -1.6181066e-09 -403.81506 0 Loop time of 18.6355 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 = -403.811957389 -403.815062107 -403.815062107 Force two-norm initial, final = 1.03839 2.97709e-11 Force max component initial, final = 0.942166 2.78623e-11 Final line search alpha, max atom move = 1 2.78623e-11 Iterations, force evaluations = 885 1770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.147 | 16.147 | 16.147 | 0.0 | 86.65 Neigh | 0.81487 | 0.81487 | 0.81487 | 0.0 | 4.37 Comm | 0.42192 | 0.42192 | 0.42192 | 0.0 | 2.26 Output | 0.020734 | 0.020734 | 0.020734 | 0.0 | 0.11 Modify | 0.0020151 | 0.0020151 | 0.0020151 | 0.0 | 0.01 Other | | 1.228 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7440 ave 7440 max 7440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43264 ave 43264 max 43264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43264 Ave neighs/atom = 372.966 Neighbor list builds = 92 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 965929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 965929 -403.94301 -403.94301 -255.41489 448.27739 86.161561 -1300.6836 -403.94301 0 966000 -403.9473 -403.9473 -27.936439 -37.971964 -84.27572 38.438366 -403.9473 0 966100 -403.94746 -403.94746 -2.3965572 -7.8678641 -3.2197111 3.8979036 -403.94746 0 966200 -403.94747 -403.94747 -1.6430746 -11.49856 5.0553586 1.5139777 -403.94747 0 966300 -403.94747 -403.94747 3.2837802 0.56679246 5.5008073 3.783741 -403.94747 0 966400 -403.94747 -403.94747 0.045207595 -0.019124617 0.26903416 -0.11428676 -403.94747 0 966500 -403.94747 -403.94747 -0.010772497 -0.017558821 -0.012788036 -0.0019706357 -403.94747 0 966600 -403.94747 -403.94747 -0.012106569 -0.021854275 -0.00043551524 -0.014029917 -403.94747 0 966673 -403.94747 -403.94747 2.5550483e-06 -0.00058734168 0.00060140928 -6.4024495e-06 -403.94747 0 Loop time of 15.9851 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 = energy tolerance Energy initial, next-to-last, final = -403.943013545 -403.947470314 -403.947470314 Force two-norm initial, final = 1.22784 9.19633e-07 Force max component initial, final = 1.11283 5.1445e-07 Final line search alpha, max atom move = 1 5.1445e-07 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.736 | 13.736 | 13.736 | 0.0 | 85.93 Neigh | 0.83667 | 0.83667 | 0.83667 | 0.0 | 5.23 Comm | 0.33142 | 0.33142 | 0.33142 | 0.0 | 2.07 Output | 0.00038695 | 0.00038695 | 0.00038695 | 0.0 | 0.00 Modify | 0.0017042 | 0.0017042 | 0.0017042 | 0.0 | 0.01 Other | | 1.079 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7421 ave 7421 max 7421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43244 ave 43244 max 43244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43244 Ave neighs/atom = 372.793 Neighbor list builds = 110 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 966673 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 966673 -404.09413 -404.09413 -303.25183 466.27506 112.54519 -1488.5758 -404.09413 0 966700 -404.09935 -404.09935 -104.58599 -99.218483 -91.768214 -122.77128 -404.09935 0 966800 -404.10002 -404.10002 16.346832 -14.93006 7.3696745 56.60088 -404.10002 0 966900 -404.10004 -404.10004 3.0173198 7.9854767 6.3848378 -5.3183551 -404.10004 0 967000 -404.10005 -404.10005 -0.25005097 -0.49846637 2.8172106 -3.0688971 -404.10005 0 967100 -404.10005 -404.10005 -0.94066743 -1.1881624 -0.53707844 -1.0967614 -404.10005 0 967200 -404.10005 -404.10005 -0.41322746 -5.1803085 1.3265706 2.6140555 -404.10005 0 967300 -404.10005 -404.10005 0.084511343 -0.13220411 0.42928716 -0.043549021 -404.10005 0 967400 -404.10005 -404.10005 -0.0040448844 -0.002884097 -0.00845502 -0.00079553633 -404.10005 0 967500 -404.10005 -404.10005 -9.989055e-08 9.1075574e-06 -3.631741e-06 -5.7754881e-06 -404.10005 0 967600 -404.10005 -404.10005 -2.1315617e-08 -4.8231871e-08 -1.9116205e-08 3.4012237e-09 -404.10005 0 967700 -404.10005 -404.10005 9.7852998e-09 1.6763448e-08 7.17985e-09 5.4126013e-09 -404.10005 0 967793 -404.10005 -404.10005 6.9427222e-10 -7.7350941e-09 -1.0013822e-09 1.0819293e-08 -404.10005 0 Loop time of 23.8706 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 = -404.094133152 -404.100047616 -404.100047616 Force two-norm initial, final = 1.39342 1.31039e-11 Force max component initial, final = 1.27326 9.2556e-12 Final line search alpha, max atom move = 1 9.2556e-12 Iterations, force evaluations = 1120 2240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.411 | 20.411 | 20.411 | 0.0 | 85.51 Neigh | 1.3161 | 1.3161 | 1.3161 | 0.0 | 5.51 Comm | 0.57819 | 0.57819 | 0.57819 | 0.0 | 2.42 Output | 0.016893 | 0.016893 | 0.016893 | 0.0 | 0.07 Modify | 0.023001 | 0.023001 | 0.023001 | 0.0 | 0.10 Other | | 1.526 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7403 ave 7403 max 7403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43224 ave 43224 max 43224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43224 Ave neighs/atom = 372.621 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 : 967793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 967793 -404.26173 -404.26173 -321.6565 483.91627 149.71514 -1598.6009 -404.26173 0 967800 -404.26645 -404.26645 13.396286 -36.287876 -151.6574 228.13413 -404.26645 0 967900 -404.26867 -404.26867 2.5357916 21.064829 28.680159 -42.137613 -404.26867 0 968000 -404.26879 -404.26879 1.8870182 -10.166857 -4.5821777 20.410089 -404.26879 0 968100 -404.26882 -404.26882 6.3298115 -2.4053694 6.0519855 15.342818 -404.26882 0 968200 -404.26882 -404.26882 2.9157095 8.5670951 6.4711821 -6.2911488 -404.26882 0 968300 -404.26882 -404.26882 -0.19331723 -0.25048594 0.50356624 -0.83303198 -404.26882 0 968400 -404.26882 -404.26882 0.23456472 0.36066174 -0.50835736 0.85138977 -404.26882 0 968500 -404.26882 -404.26882 -0.039477617 -0.040821179 -0.050694613 -0.026917058 -404.26882 0 968600 -404.26882 -404.26882 0.38700271 0.4771401 0.4851405 0.19872752 -404.26882 0 968700 -404.26882 -404.26882 0.18004473 0.17390345 0.17302223 0.19320849 -404.26882 0 968800 -404.26882 -404.26882 -0.03952542 -0.055669435 -0.12858336 0.065676541 -404.26882 0 968900 -404.26882 -404.26882 0.13385708 0.14563708 0.14699231 0.10894185 -404.26882 0 969000 -404.26882 -404.26882 0.018464252 0.019575181 0.016271504 0.019546072 -404.26882 0 969065 -404.26882 -404.26882 -4.6150477e-06 -9.7087725e-05 5.4730156e-06 7.7769566e-05 -404.26882 0 Loop time of 28.0462 on 1 procs for 1272 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.261730448 -404.268820837 -404.268820837 Force two-norm initial, final = 1.49605 2.07813e-06 Force max component initial, final = 1.36695 4.18043e-07 Final line search alpha, max atom move = 1 4.18043e-07 Iterations, force evaluations = 1272 2544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.025 | 23.025 | 23.025 | 0.0 | 82.10 Neigh | 2.2644 | 2.2644 | 2.2644 | 0.0 | 8.07 Comm | 0.92962 | 0.92962 | 0.92962 | 0.0 | 3.31 Output | 0.02096 | 0.02096 | 0.02096 | 0.0 | 0.07 Modify | 0.0028856 | 0.0028856 | 0.0028856 | 0.0 | 0.01 Other | | 1.803 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7403 ave 7403 max 7403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43260 ave 43260 max 43260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43260 Ave neighs/atom = 372.931 Neighbor list builds = 271 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 : 969065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 969065 -404.44026 -404.44026 -338.01858 457.84509 192.13949 -1664.0403 -404.44026 0 969100 -404.44744 -404.44744 -78.894784 14.569937 -102.89078 -148.36351 -404.44744 0 969200 -404.44803 -404.44803 -14.198011 10.430505 2.4816878 -55.506225 -404.44803 0 969300 -404.44818 -404.44818 26.092363 -10.106161 37.989131 50.394118 -404.44818 0 969400 -404.4482 -404.4482 1.2868555 3.9455123 0.547849 -0.6327949 -404.4482 0 969500 -404.4482 -404.4482 0.17986736 0.61802805 -1.8969278 1.8185018 -404.4482 0 969600 -404.4482 -404.4482 -0.99041164 -0.9859063 -1.609446 -0.37588261 -404.4482 0 969700 -404.4482 -404.4482 0.12120072 0.50611819 0.16271223 -0.30522826 -404.4482 0 969800 -404.4482 -404.4482 -0.1007742 -0.077848876 -0.11812423 -0.1063495 -404.4482 0 969900 -404.4482 -404.4482 0.013479616 0.036618519 0.043856853 -0.040036525 -404.4482 0 970000 -404.4482 -404.4482 -0.017270067 -0.12418713 -0.086624724 0.15900166 -404.4482 0 970100 -404.4482 -404.4482 0.021701368 0.0036080637 -0.006280623 0.067776664 -404.4482 0 970150 -404.4482 -404.4482 5.1717327e-06 -0.00052802841 0.00031099884 0.00023254476 -404.4482 0 Loop time of 24.136 on 1 procs for 1085 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.440259485 -404.448201061 -404.448201061 Force two-norm initial, final = 1.55101 1.73293e-06 Force max component initial, final = 1.42244 4.5524e-07 Final line search alpha, max atom move = 1 4.5524e-07 Iterations, force evaluations = 1085 2170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.64 | 19.64 | 19.64 | 0.0 | 81.37 Neigh | 2.032 | 2.032 | 2.032 | 0.0 | 8.42 Comm | 0.59527 | 0.59527 | 0.59527 | 0.0 | 2.47 Output | 0.00052571 | 0.00052571 | 0.00052571 | 0.0 | 0.00 Modify | 0.055485 | 0.055485 | 0.055485 | 0.0 | 0.23 Other | | 1.813 | | | 7.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7412 ave 7412 max 7412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43304 ave 43304 max 43304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43304 Ave neighs/atom = 373.31 Neighbor list builds = 253 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 : 970150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970150 -404.6228 -404.6228 -340.85715 409.75075 244.93208 -1677.2543 -404.6228 0 970200 -404.63062 -404.63062 18.768278 38.252221 53.703162 -35.650549 -404.63062 0 970300 -404.63104 -404.63104 3.7272126 7.9816832 2.2097497 0.99020506 -404.63104 0 970400 -404.63105 -404.63105 -3.5207186 -2.9633199 -2.8328622 -4.7659739 -404.63105 0 970500 -404.63105 -404.63105 0.42558822 3.3609613 -0.028845216 -2.0553515 -404.63105 0 970600 -404.63105 -404.63105 -0.18986239 -0.24287874 0.5457406 -0.87244905 -404.63105 0 970700 -404.63105 -404.63105 0.067116773 0.66350215 0.13963532 -0.60178716 -404.63105 0 970800 -404.63105 -404.63105 -0.0076365856 -0.048117214 -0.052291328 0.077498785 -404.63105 0 970900 -404.63105 -404.63105 -0.024733884 0.026880912 -0.023726172 -0.077356391 -404.63105 0 970948 -404.63105 -404.63105 0.022724358 0.0154605 0.029730876 0.0229817 -404.63105 0 Loop time of 16.8417 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 = -404.622800783 -404.631050376 -404.631050376 Force two-norm initial, final = 1.55815 3.54374e-05 Force max component initial, final = 1.43324 2.53975e-05 Final line search alpha, max atom move = 1 2.53975e-05 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.554 | 14.554 | 14.554 | 0.0 | 86.42 Neigh | 0.68987 | 0.68987 | 0.68987 | 0.0 | 4.10 Comm | 0.40959 | 0.40959 | 0.40959 | 0.0 | 2.43 Output | 0.00040603 | 0.00040603 | 0.00040603 | 0.0 | 0.00 Modify | 0.0018213 | 0.0018213 | 0.0018213 | 0.0 | 0.01 Other | | 1.186 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7394 ave 7394 max 7394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43340 ave 43340 max 43340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43340 Ave neighs/atom = 373.621 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 : 970948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 970948 -404.80117 -404.80117 -323.0358 324.41301 307.92951 -1601.4499 -404.80117 0 971000 -404.80866 -404.80866 50.07246 92.139428 43.53682 14.541132 -404.80866 0 971100 -404.80896 -404.80896 7.6016766 8.2963357 8.1867735 6.3219205 -404.80896 0 971200 -404.80897 -404.80897 0.91491854 -0.51153005 -1.2156619 4.4719476 -404.80897 0 971300 -404.80897 -404.80897 -0.34595322 -2.3490664 1.2756635 0.035543215 -404.80897 0 971400 -404.80897 -404.80897 -0.81985166 -0.26514385 -0.93013309 -1.264278 -404.80897 0 971500 -404.80897 -404.80897 -0.030423193 0.018909474 0.04731028 -0.15748933 -404.80897 0 971600 -404.80897 -404.80897 0.0064626798 0.0010150366 0.0035616192 0.014811384 -404.80897 0 971700 -404.80897 -404.80897 0.0007208084 -0.0011778075 0.0020156799 0.0013245529 -404.80897 0 971800 -404.80897 -404.80897 2.561582e-06 8.0550963e-07 4.3596572e-06 2.5195793e-06 -404.80897 0 971900 -404.80897 -404.80897 -1.6818304e-08 -8.7478591e-09 -8.0353704e-08 3.8646652e-08 -404.80897 0 971966 -404.80897 -404.80897 8.1132561e-10 -5.086961e-09 2.924422e-09 4.5965158e-09 -404.80897 0 Loop time of 21.8327 on 1 procs for 1018 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.801166272 -404.808968842 -404.808968842 Force two-norm initial, final = 1.48705 7.37432e-12 Force max component initial, final = 1.36803 4.34333e-12 Final line search alpha, max atom move = 1 4.34333e-12 Iterations, force evaluations = 1018 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.907 | 18.907 | 18.907 | 0.0 | 86.60 Neigh | 1.0205 | 1.0205 | 1.0205 | 0.0 | 4.67 Comm | 0.5766 | 0.5766 | 0.5766 | 0.0 | 2.64 Output | 0.00049973 | 0.00049973 | 0.00049973 | 0.0 | 0.00 Modify | 0.0022345 | 0.0022345 | 0.0022345 | 0.0 | 0.01 Other | | 1.326 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7395 ave 7395 max 7395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43388 ave 43388 max 43388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43388 Ave neighs/atom = 374.034 Neighbor list builds = 142 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 971966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 971966 -404.96599 -404.96599 -295.79029 177.68647 377.29492 -1442.3523 -404.96599 0 972000 -404.97188 -404.97188 -62.540766 -83.113736 -0.26166803 -104.24689 -404.97188 0 972100 -404.97254 -404.97254 29.99549 39.737106 -13.725514 63.974879 -404.97254 0 972200 -404.97255 -404.97255 -4.1636066 -3.6011652 -11.94634 3.0566853 -404.97255 0 972300 -404.97256 -404.97256 -2.0380459 -3.6707853 -4.4331466 1.9897942 -404.97256 0 972400 -404.97256 -404.97256 -2.1816515 -3.814046 -1.6996108 -1.0312977 -404.97256 0 972500 -404.97256 -404.97256 -0.5712424 -0.57353279 -0.85996955 -0.28022485 -404.97256 0 972600 -404.97256 -404.97256 0.086404001 0.075119201 0.30355308 -0.11946028 -404.97256 0 972700 -404.97256 -404.97256 0.013638211 -0.0056914954 -0.0092988055 0.055904934 -404.97256 0 972800 -404.97256 -404.97256 -0.010460954 0.0063417218 0.0084669616 -0.046191544 -404.97256 0 972900 -404.97256 -404.97256 0.0019282256 -0.0016407116 -0.0020695255 0.0094949138 -404.97256 0 973000 -404.97256 -404.97256 -0.0009969724 0.00068110542 0.00098155759 -0.0046535802 -404.97256 0 973031 -404.97256 -404.97256 0.00010280213 0.00014955463 0.0001324514 2.6400346e-05 -404.97256 0 Loop time of 22.6585 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 = -404.965994087 -404.972556737 -404.972556737 Force two-norm initial, final = 1.34414 3.45634e-06 Force max component initial, final = 1.23176 8.18139e-07 Final line search alpha, max atom move = 1 8.18139e-07 Iterations, force evaluations = 1065 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.5 | 19.5 | 19.5 | 0.0 | 86.06 Neigh | 0.92789 | 0.92789 | 0.92789 | 0.0 | 4.10 Comm | 0.46542 | 0.46542 | 0.46542 | 0.0 | 2.05 Output | 0.00053596 | 0.00053596 | 0.00053596 | 0.0 | 0.00 Modify | 0.0024228 | 0.0024228 | 0.0024228 | 0.0 | 0.01 Other | | 1.762 | | | 7.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7396 ave 7396 max 7396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43384 ave 43384 max 43384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43384 Ave neighs/atom = 374 Neighbor list builds = 126 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 973031 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973031 -405.10739 -405.10739 -255.06195 2.4699904 449.53759 -1217.1934 -405.10739 0 973100 -405.11202 -405.11202 -63.058199 -140.76513 4.6626645 -53.072137 -405.11202 0 973200 -405.11219 -405.11219 -2.8932089 13.356558 -12.588417 -9.447768 -405.11219 0 973300 -405.11219 -405.11219 1.3122168 5.5315101 -0.93685408 -0.65800558 -405.11219 0 973400 -405.11219 -405.11219 -0.3262108 -1.2779548 0.20048618 0.098836232 -405.11219 0 973500 -405.11219 -405.11219 -0.11744815 -0.15447857 -0.091434212 -0.10643165 -405.11219 0 973600 -405.11219 -405.11219 0.054478391 0.15671656 0.0022250747 0.0044935415 -405.11219 0 973700 -405.11219 -405.11219 0.031349757 -0.026508426 0.04009698 0.080460718 -405.11219 0 973800 -405.11219 -405.11219 6.6335747e-06 5.2659132e-05 -2.7933307e-05 -4.8251009e-06 -405.11219 0 973900 -405.11219 -405.11219 -9.5769474e-08 1.7989966e-07 1.6152842e-07 -6.287365e-07 -405.11219 0 973982 -405.11219 -405.11219 -2.3875147e-08 -4.9847337e-08 -3.9124028e-08 1.7345925e-08 -405.11219 0 Loop time of 20.1017 on 1 procs for 951 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.107389135 -405.112194481 -405.112194481 Force two-norm initial, final = 1.16002 5.90613e-11 Force max component initial, final = 1.0392 4.25467e-11 Final line search alpha, max atom move = 1 4.25467e-11 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.592 | 17.592 | 17.592 | 0.0 | 87.51 Neigh | 0.77594 | 0.77594 | 0.77594 | 0.0 | 3.86 Comm | 0.50916 | 0.50916 | 0.50916 | 0.0 | 2.53 Output | 0.00043058 | 0.00043058 | 0.00043058 | 0.0 | 0.00 Modify | 0.0021894 | 0.0021894 | 0.0021894 | 0.0 | 0.01 Other | | 1.222 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7397 ave 7397 max 7397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43376 ave 43376 max 43376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43376 Ave neighs/atom = 373.931 Neighbor list builds = 96 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 973982 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 973982 -405.21662 -405.21662 -190.11803 -180.61604 506.23516 -895.97322 -405.21662 0 974000 -405.21893 -405.21893 50.117165 6.9501641 60.379215 83.022117 -405.21893 0 974100 -405.21946 -405.21946 -35.873143 -32.657501 -3.547613 -71.414314 -405.21946 0 974200 -405.21949 -405.21949 -1.8535194 -4.3660635 0.11486526 -1.30936 -405.21949 0 974300 -405.2195 -405.2195 0.053927418 2.5807474 -0.24106863 -2.1778965 -405.2195 0 974400 -405.2195 -405.2195 0.25742092 0.5268918 0.081288965 0.16408199 -405.2195 0 974500 -405.2195 -405.2195 -0.012082327 0.028573839 -0.018691452 -0.046129369 -405.2195 0 974600 -405.2195 -405.2195 -0.010494351 -0.024383442 -0.020699181 0.013599571 -405.2195 0 974700 -405.2195 -405.2195 -0.012574809 -0.013967288 -0.0028226337 -0.020934505 -405.2195 0 974780 -405.2195 -405.2195 -0.00018578354 -0.00031950138 -7.9487455e-06 -0.00022990049 -405.2195 0 Loop time of 17.0429 on 1 procs for 798 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.216622835 -405.21949546 -405.21949546 Force two-norm initial, final = 0.930455 3.37983e-07 Force max component initial, final = 0.764787 2.72694e-07 Final line search alpha, max atom move = 1 2.72694e-07 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.646 | 14.646 | 14.646 | 0.0 | 85.93 Neigh | 0.80421 | 0.80421 | 0.80421 | 0.0 | 4.72 Comm | 0.45624 | 0.45624 | 0.45624 | 0.0 | 2.68 Output | 0.00042391 | 0.00042391 | 0.00042391 | 0.0 | 0.00 Modify | 0.0018933 | 0.0018933 | 0.0018933 | 0.0 | 0.01 Other | | 1.135 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7388 ave 7388 max 7388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43376 ave 43376 max 43376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43376 Ave neighs/atom = 373.931 Neighbor list builds = 96 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 974780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 974780 -405.2881 -405.2881 -125.18616 -368.27614 566.06744 -573.34978 -405.2881 0 974800 -405.28921 -405.28921 -85.585389 -70.937515 -71.497008 -114.32164 -405.28921 0 974900 -405.28943 -405.28943 2.7074844 10.170656 3.391208 -5.4394103 -405.28943 0 975000 -405.28943 -405.28943 2.3241015 5.6280728 -2.0125181 3.3567498 -405.28943 0 975100 -405.28943 -405.28943 1.3936349 2.5869254 1.0834731 0.51050611 -405.28943 0 975200 -405.28943 -405.28943 -0.095995316 -0.20329652 0.09059261 -0.17528204 -405.28943 0 975300 -405.28943 -405.28943 0.014997994 0.026474122 -0.0012501663 0.019770027 -405.28943 0 975400 -405.28943 -405.28943 0.011712164 0.0027350929 0.015500529 0.016900871 -405.28943 0 975473 -405.28943 -405.28943 -0.00092108997 0.00029118503 -0.0029109086 -0.00014354633 -405.28943 0 Loop time of 14.836 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 = -405.288098474 -405.289433443 -405.289433443 Force two-norm initial, final = 0.775981 4.96058e-06 Force max component initial, final = 0.489325 2.4833e-06 Final line search alpha, max atom move = 1 2.4833e-06 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.152 | 13.152 | 13.152 | 0.0 | 88.65 Neigh | 0.65492 | 0.65492 | 0.65492 | 0.0 | 4.41 Comm | 0.35677 | 0.35677 | 0.35677 | 0.0 | 2.40 Output | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 0.00 Modify | 0.0015774 | 0.0015774 | 0.0015774 | 0.0 | 0.01 Other | | 0.67 | | | 4.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7388 ave 7388 max 7388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43353 ave 43353 max 43353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43353 Ave neighs/atom = 373.733 Neighbor list builds = 87 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 975473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 975473 -405.32097 -405.32097 -46.544008 -508.52086 608.03154 -239.1427 -405.32097 0 975500 -405.32141 -405.32141 -7.2867381 8.6332967 25.760098 -56.253608 -405.32141 0 975600 -405.32144 -405.32144 -3.7629399 -2.5844415 -9.3612237 0.65684538 -405.32144 0 975700 -405.32144 -405.32144 0.74230469 3.2260737 -0.075152398 -0.92400726 -405.32144 0 975800 -405.32144 -405.32144 -0.72160409 0.52594011 0.66224112 -3.3529935 -405.32144 0 975900 -405.32144 -405.32144 -0.0060361671 -0.058630555 -0.1005482 0.14107025 -405.32144 0 976000 -405.32144 -405.32144 0.010678335 0.010947672 0.0061057081 0.014981624 -405.32144 0 976100 -405.32144 -405.32144 4.5633871e-05 3.5995209e-05 3.3434501e-06 9.7562952e-05 -405.32144 0 976200 -405.32144 -405.32144 1.705107e-07 -2.0535699e-06 2.5160395e-06 4.9062504e-08 -405.32144 0 976300 -405.32144 -405.32144 -5.6619984e-08 -9.1930429e-08 -2.3239544e-08 -5.4689979e-08 -405.32144 0 Loop time of 17.0565 on 1 procs for 827 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.320972761 -405.321440266 -405.321440266 Force two-norm initial, final = 0.711369 9.38101e-11 Force max component initial, final = 0.518868 7.84781e-11 Final line search alpha, max atom move = 1 7.84781e-11 Iterations, force evaluations = 827 1654 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.004 | 15.004 | 15.004 | 0.0 | 87.96 Neigh | 0.39082 | 0.39082 | 0.39082 | 0.0 | 2.29 Comm | 0.52634 | 0.52634 | 0.52634 | 0.0 | 3.09 Output | 0.00039411 | 0.00039411 | 0.00039411 | 0.0 | 0.00 Modify | 0.063147 | 0.063147 | 0.063147 | 0.0 | 0.37 Other | | 1.072 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7387 ave 7387 max 7387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43356 ave 43356 max 43356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43356 Ave neighs/atom = 373.759 Neighbor list builds = 46 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 976300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976300 -405.31921 -405.31921 31.439199 -609.614 641.14047 62.791126 -405.31921 0 976400 -405.31942 -405.31942 -0.99423821 0.31330605 -0.044027054 -3.2519936 -405.31942 0 976500 -405.31942 -405.31942 0.28319427 0.32685732 0.3184801 0.20424537 -405.31942 0 976600 -405.31942 -405.31942 -0.030866053 -0.20166651 -0.014348952 0.1234173 -405.31942 0 976667 -405.31942 -405.31942 0.00021616036 -0.033415447 0.0016169213 0.032447007 -405.31942 0 Loop time of 7.45524 on 1 procs for 367 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.319214704 -405.319421705 -405.319421705 Force two-norm initial, final = 0.757246 4.1211e-05 Force max component initial, final = 0.547156 2.85276e-05 Final line search alpha, max atom move = 1 2.85276e-05 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6189 | 6.6189 | 6.6189 | 0.0 | 88.78 Neigh | 0.04814 | 0.04814 | 0.04814 | 0.0 | 0.65 Comm | 0.23131 | 0.23131 | 0.23131 | 0.0 | 3.10 Output | 0.00014591 | 0.00014591 | 0.00014591 | 0.0 | 0.00 Modify | 0.00081682 | 0.00081682 | 0.00081682 | 0.0 | 0.01 Other | | 0.556 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7397 ave 7397 max 7397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43355 ave 43355 max 43355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43355 Ave neighs/atom = 373.75 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 : 976667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 976667 -405.28995 -405.28995 51.49726 -701.27722 629.0674 226.7016 -405.28995 0 976700 -405.29036 -405.29036 -6.8447617 -2.349536 0.94871591 -19.133465 -405.29036 0 976800 -405.29037 -405.29037 -1.4729768 0.7383035 -3.7632281 -1.3940059 -405.29037 0 976900 -405.29038 -405.29038 1.8892461 0.22669897 0.97809055 4.4629488 -405.29038 0 977000 -405.29038 -405.29038 -0.43795828 -0.94945122 0.42149131 -0.78591494 -405.29038 0 977100 -405.29038 -405.29038 0.17392781 0.1986465 0.19961964 0.1235173 -405.29038 0 977200 -405.29038 -405.29038 0.082004984 0.083652234 0.062188257 0.10017446 -405.29038 0 977300 -405.29038 -405.29038 0.089999222 0.098242471 0.093068628 0.078686566 -405.29038 0 977400 -405.29038 -405.29038 -0.10811651 -0.22000336 -0.090057237 -0.014288943 -405.29038 0 977500 -405.29038 -405.29038 -0.10188674 -0.10765376 -0.059513966 -0.13849251 -405.29038 0 977600 -405.29038 -405.29038 -0.020096341 -0.049088645 0.0096208756 -0.020821253 -405.29038 0 977700 -405.29038 -405.29038 -0.0023202823 -0.037389367 0.033610497 -0.0031819764 -405.29038 0 977800 -405.29038 -405.29038 -1.2640525e-05 3.0179564e-05 1.9267659e-06 -7.0027906e-05 -405.29038 0 977900 -405.29038 -405.29038 4.0544384e-09 8.5034781e-09 -1.0768255e-08 1.4428092e-08 -405.29038 0 977949 -405.29038 -405.29038 -4.4484023e-09 -7.8264939e-09 -3.3166242e-09 -2.2020888e-09 -405.29038 0 Loop time of 26.0424 on 1 procs for 1282 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.289946 -405.290375937 -405.290375937 Force two-norm initial, final = 0.830431 7.97295e-12 Force max component initial, final = 0.598487 6.6822e-12 Final line search alpha, max atom move = 1 6.6822e-12 Iterations, force evaluations = 1282 2564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.242 | 23.242 | 23.242 | 0.0 | 89.25 Neigh | 0.3007 | 0.3007 | 0.3007 | 0.0 | 1.15 Comm | 0.53068 | 0.53068 | 0.53068 | 0.0 | 2.04 Output | 0.00065088 | 0.00065088 | 0.00065088 | 0.0 | 0.00 Modify | 0.023254 | 0.023254 | 0.023254 | 0.0 | 0.09 Other | | 1.945 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7415 ave 7415 max 7415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43358 ave 43358 max 43358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43358 Ave neighs/atom = 373.776 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 977949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 977949 -405.24224 -405.24224 75.000868 -742.46552 585.17888 382.28924 -405.24224 0 978000 -405.24294 -405.24294 -20.081597 -31.811661 -34.80642 6.3732913 -405.24294 0 978100 -405.24298 -405.24298 -3.6599176 -4.4863864 -14.291731 7.798365 -405.24298 0 978200 -405.24298 -405.24298 -0.16747026 0.8363492 1.907377 -3.246137 -405.24298 0 978300 -405.24298 -405.24298 0.28239007 -0.044896628 0.617125 0.27494184 -405.24298 0 978400 -405.24298 -405.24298 0.060204 -0.043467242 -0.0049609691 0.22904021 -405.24298 0 978500 -405.24298 -405.24298 0.12299045 0.27916588 0.015165918 0.074639563 -405.24298 0 978600 -405.24298 -405.24298 -0.0082509867 -0.027381201 -0.085057712 0.087685952 -405.24298 0 978700 -405.24298 -405.24298 0.0065253139 -0.013501844 0.10147536 -0.06839757 -405.24298 0 978800 -405.24298 -405.24298 0.00062232078 0.00061073577 0.00075880263 0.00049742394 -405.24298 0 978858 -405.24298 -405.24298 3.1864499e-05 4.7650934e-05 4.450787e-05 3.4346927e-06 -405.24298 0 Loop time of 19.2304 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 = -405.242235836 -405.242977283 -405.242977283 Force two-norm initial, final = 0.878523 5.60228e-08 Force max component initial, final = 0.633667 4.06869e-08 Final line search alpha, max atom move = 1 4.06869e-08 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.31 | 16.31 | 16.31 | 0.0 | 84.81 Neigh | 1.0474 | 1.0474 | 1.0474 | 0.0 | 5.45 Comm | 0.43496 | 0.43496 | 0.43496 | 0.0 | 2.26 Output | 0.00044203 | 0.00044203 | 0.00044203 | 0.0 | 0.00 Modify | 0.022383 | 0.022383 | 0.022383 | 0.0 | 0.12 Other | | 1.416 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7424 ave 7424 max 7424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 114 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 978858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 978858 -405.18564 -405.18564 87.064278 -709.0771 511.64667 458.62326 -405.18564 0 978900 -405.18651 -405.18651 26.312554 16.63458 44.327618 17.975465 -405.18651 0 979000 -405.18656 -405.18656 0.8967726 8.0685068 -14.303525 8.925336 -405.18656 0 979100 -405.18656 -405.18656 1.0975071 3.2099963 -0.64006722 0.7225921 -405.18656 0 979200 -405.18656 -405.18656 0.83417091 0.6925361 0.45100412 1.3589725 -405.18656 0 979300 -405.18656 -405.18656 -0.40671831 -0.94547693 0.11493596 -0.38961395 -405.18656 0 979400 -405.18656 -405.18656 -0.093970466 -0.23429054 -0.06593247 0.018311609 -405.18656 0 979464 -405.18656 -405.18656 0.037144718 0.095401823 -0.034995964 0.051028294 -405.18656 0 Loop time of 12.7613 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 = -405.185640405 -405.186561435 -405.186561435 Force two-norm initial, final = 0.854583 0.000107475 Force max component initial, final = 0.605209 8.14632e-05 Final line search alpha, max atom move = 1 8.14632e-05 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.069 | 11.069 | 11.069 | 0.0 | 86.74 Neigh | 0.59067 | 0.59067 | 0.59067 | 0.0 | 4.63 Comm | 0.28987 | 0.28987 | 0.28987 | 0.0 | 2.27 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.00 Modify | 0.021642 | 0.021642 | 0.021642 | 0.0 | 0.17 Other | | 0.7896 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7432 ave 7432 max 7432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43362 ave 43362 max 43362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43362 Ave neighs/atom = 373.81 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 979464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 979464 -405.12861 -405.12861 95.566612 -619.60975 439.99691 466.31268 -405.12861 0 979500 -405.12947 -405.12947 -18.712638 -28.067467 0.48034026 -28.550786 -405.12947 0 979600 -405.12951 -405.12951 -5.2438243 -7.7109346 2.541131 -10.561669 -405.12951 0 979700 -405.12951 -405.12951 1.5223115 -0.55896085 5.6191451e-05 5.125839 -405.12951 0 979800 -405.12952 -405.12952 -0.01106865 -0.33802951 -0.11053009 0.41535365 -405.12952 0 979900 -405.12952 -405.12952 0.12620131 0.4591474 0.22557145 -0.30611493 -405.12952 0 980000 -405.12952 -405.12952 -0.11396334 -0.24395072 -0.026337385 -0.071601906 -405.12952 0 980100 -405.12952 -405.12952 -0.0033101979 0.0042592321 -0.0050593625 -0.0091304633 -405.12952 0 980200 -405.12952 -405.12952 -0.00040480087 -0.00039994948 -0.00040338536 -0.00041106776 -405.12952 0 980300 -405.12952 -405.12952 -3.1079753e-08 -2.7146279e-08 -2.8142865e-07 2.1533566e-07 -405.12952 0 980368 -405.12952 -405.12952 -3.7772523e-09 -7.0080043e-09 -2.7230088e-09 -1.6007439e-09 -405.12952 0 Loop time of 18.8204 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 = -405.128614659 -405.129515214 -405.129515214 Force two-norm initial, final = 0.774396 8.86091e-12 Force max component initial, final = 0.52889 5.98427e-12 Final line search alpha, max atom move = 1 5.98427e-12 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.51 | 16.51 | 16.51 | 0.0 | 87.73 Neigh | 0.80404 | 0.80404 | 0.80404 | 0.0 | 4.27 Comm | 0.38519 | 0.38519 | 0.38519 | 0.0 | 2.05 Output | 0.00046325 | 0.00046325 | 0.00046325 | 0.0 | 0.00 Modify | 0.0020766 | 0.0020766 | 0.0020766 | 0.0 | 0.01 Other | | 1.118 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7431 ave 7431 max 7431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43374 ave 43374 max 43374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43374 Ave neighs/atom = 373.914 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 : 980368 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 980368 -405.07821 -405.07821 99.156331 -501.04343 338.01024 460.50219 -405.07821 0 980400 -405.07885 -405.07885 0.35653244 -10.446607 20.85091 -9.3347063 -405.07885 0 980500 -405.0789 -405.0789 0.049530352 1.3471963 -3.4039178 2.2053126 -405.0789 0 980600 -405.0789 -405.0789 -0.46482482 -1.4582432 0.53578481 -0.47201606 -405.0789 0 980700 -405.0789 -405.0789 -0.028526413 -0.041670884 -0.097863751 0.053955396 -405.0789 0 980800 -405.0789 -405.0789 0.17439474 0.12333119 0.24728915 0.15256389 -405.0789 0 980900 -405.0789 -405.0789 -0.017698449 -0.026383462 0.051920962 -0.078632847 -405.0789 0 981000 -405.0789 -405.0789 0.037701573 0.01303187 0.10439046 -0.0043176146 -405.0789 0 981100 -405.0789 -405.0789 0.00078781776 0.00083762695 0.00066098452 0.00086484182 -405.0789 0 981200 -405.0789 -405.0789 -2.4924231e-07 -1.621484e-07 -2.4226222e-07 -3.433163e-07 -405.0789 0 981260 -405.0789 -405.0789 4.3468642e-08 4.3486829e-08 2.6901611e-08 6.0017485e-08 -405.0789 0 Loop time of 18.3375 on 1 procs for 892 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.078207595 -405.078901395 -405.078901395 Force two-norm initial, final = 0.661017 6.92958e-11 Force max component initial, final = 0.42772 5.12304e-11 Final line search alpha, max atom move = 1 5.12304e-11 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.394 | 16.394 | 16.394 | 0.0 | 89.40 Neigh | 0.38319 | 0.38319 | 0.38319 | 0.0 | 2.09 Comm | 0.4956 | 0.4956 | 0.4956 | 0.0 | 2.70 Output | 0.00043988 | 0.00043988 | 0.00043988 | 0.0 | 0.00 Modify | 0.0020471 | 0.0020471 | 0.0020471 | 0.0 | 0.01 Other | | 1.063 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43398 ave 43398 max 43398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43398 Ave neighs/atom = 374.121 Neighbor list builds = 46 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 981260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981260 -405.03966 -405.03966 67.423055 -374.8622 236.81919 340.31218 -405.03966 0 981300 -405.04003 -405.04003 13.52664 -3.6802825 28.980357 15.279844 -405.04003 0 981400 -405.04005 -405.04005 -4.8227284 -7.5921557 -1.6752873 -5.2007424 -405.04005 0 981500 -405.04005 -405.04005 -0.64545143 -0.55239512 -0.32807059 -1.0558886 -405.04005 0 981600 -405.04005 -405.04005 0.0020731029 0.11519329 -0.0081850854 -0.1007889 -405.04005 0 981700 -405.04005 -405.04005 0.018780381 0.001385697 -0.0048198526 0.059775298 -405.04005 0 981757 -405.04005 -405.04005 -0.0045298883 -0.088758806 0.022536657 0.052632485 -405.04005 0 Loop time of 10.4805 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 = energy tolerance Energy initial, next-to-last, final = -405.039658234 -405.040049758 -405.040049758 Force two-norm initial, final = 0.486929 9.05923e-05 Force max component initial, final = 0.320029 7.57926e-05 Final line search alpha, max atom move = 1 7.57926e-05 Iterations, force evaluations = 497 994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1892 | 9.1892 | 9.1892 | 0.0 | 87.68 Neigh | 0.40781 | 0.40781 | 0.40781 | 0.0 | 3.89 Comm | 0.35718 | 0.35718 | 0.35718 | 0.0 | 3.41 Output | 0.00023031 | 0.00023031 | 0.00023031 | 0.0 | 0.00 Modify | 0.0011196 | 0.0011196 | 0.0011196 | 0.0 | 0.01 Other | | 0.5249 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43410 ave 43410 max 43410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43410 Ave neighs/atom = 374.224 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 981757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 981757 -405.01647 -405.01647 71.485826 -180.96469 155.35687 240.0653 -405.01647 0 981800 -405.01662 -405.01662 9.2783728 6.2343846 16.283646 5.3170878 -405.01662 0 981900 -405.01663 -405.01663 -2.9176608 -4.9600539 -0.17359682 -3.6193318 -405.01663 0 982000 -405.01663 -405.01663 -1.4784957 0.065516884 -1.9732497 -2.5277542 -405.01663 0 982100 -405.01663 -405.01663 -0.18897765 -0.20889089 -0.26689501 -0.09114704 -405.01663 0 982200 -405.01663 -405.01663 -0.074899927 -0.88276755 0.36222307 0.2958447 -405.01663 0 982300 -405.01663 -405.01663 -0.036119415 -0.021315144 -0.017638979 -0.069404123 -405.01663 0 982400 -405.01663 -405.01663 0.042401545 -0.0043809666 0.013787271 0.11779833 -405.01663 0 982500 -405.01663 -405.01663 0.00043117948 5.5197693e-05 0.00051504889 0.00072329184 -405.01663 0 982600 -405.01663 -405.01663 8.6815088e-08 -5.1315279e-07 -1.1321748e-06 1.9057729e-06 -405.01663 0 982677 -405.01663 -405.01663 -1.6269033e-08 -2.7547456e-08 -5.564862e-09 -1.5694782e-08 -405.01663 0 Loop time of 18.7487 on 1 procs for 920 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.016466353 -405.01662783 -405.01662783 Force two-norm initial, final = 0.29517 2.9046e-11 Force max component initial, final = 0.20496 2.35225e-11 Final line search alpha, max atom move = 1 2.35225e-11 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.666 | 16.666 | 16.666 | 0.0 | 88.89 Neigh | 0.28359 | 0.28359 | 0.28359 | 0.0 | 1.51 Comm | 0.49531 | 0.49531 | 0.49531 | 0.0 | 2.64 Output | 0.00042176 | 0.00042176 | 0.00042176 | 0.0 | 0.00 Modify | 0.022426 | 0.022426 | 0.022426 | 0.0 | 0.12 Other | | 1.281 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43398 ave 43398 max 43398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43398 Ave neighs/atom = 374.121 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 : 982677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 982677 -405.0104 -405.0104 17.07699 -44.001648 30.329123 64.903496 -405.0104 0 982700 -405.01042 -405.01042 3.9858118 2.6781756 0.47543525 8.8038245 -405.01042 0 982800 -405.01042 -405.01042 -2.180534 -4.3732673 -2.0355039 -0.13283066 -405.01042 0 982900 -405.01042 -405.01042 0.27099261 -0.31341642 -0.58913705 1.7155313 -405.01042 0 983000 -405.01042 -405.01042 0.041903841 0.43776088 0.27526999 -0.58731934 -405.01042 0 983100 -405.01042 -405.01042 0.12733367 0.16299635 0.06252293 0.15648174 -405.01042 0 983200 -405.01042 -405.01042 0.0078886702 0.003301074 0.036424014 -0.016059077 -405.01042 0 983300 -405.01042 -405.01042 0.010100926 0.0022482546 0.055056555 -0.027002033 -405.01042 0 983331 -405.01042 -405.01042 -0.0026423247 0.016244994 -0.009372882 -0.014799086 -405.01042 0 Loop time of 13.2498 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 = -405.010401804 -405.010420448 -405.010420448 Force two-norm initial, final = 0.074439 2.42546e-05 Force max component initial, final = 0.0554156 1.38707e-05 Final line search alpha, max atom move = 1 1.38707e-05 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.061 | 12.061 | 12.061 | 0.0 | 91.02 Neigh | 0.10685 | 0.10685 | 0.10685 | 0.0 | 0.81 Comm | 0.29643 | 0.29643 | 0.29643 | 0.0 | 2.24 Output | 0.00037098 | 0.00037098 | 0.00037098 | 0.0 | 0.00 Modify | 0.0015485 | 0.0015485 | 0.0015485 | 0.0 | 0.01 Other | | 0.784 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43406 ave 43406 max 43406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43406 Ave neighs/atom = 374.19 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 : 983331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 983331 -405.02191 -405.02191 -35.199209 91.330903 -83.849057 -113.07947 -405.02191 0 983400 -405.02195 -405.02195 -3.3329774 -7.7969303 4.0642169 -6.2662187 -405.02195 0 983500 -405.02195 -405.02195 1.4723621 0.49559863 2.0535343 1.8679532 -405.02195 0 983600 -405.02195 -405.02195 -0.097969957 0.046873394 0.47336279 -0.81414606 -405.02195 0 983700 -405.02195 -405.02195 0.055810743 0.03927555 0.051334206 0.076822472 -405.02195 0 983800 -405.02195 -405.02195 -0.055584155 -0.0076771778 -0.062541746 -0.09653354 -405.02195 0 983900 -405.02195 -405.02195 -0.00090664611 0.0078089881 0.026930613 -0.037459539 -405.02195 0 984000 -405.02195 -405.02195 0.0020387069 0.0039780955 0.0029680749 -0.00083004972 -405.02195 0 984090 -405.02195 -405.02195 -3.5809727e-06 2.7726713e-05 1.9923234e-05 -5.8392865e-05 -405.02195 0 Loop time of 15.2641 on 1 procs for 759 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.021906685 -405.021953442 -405.021953442 Force two-norm initial, final = 0.14715 1.21894e-07 Force max component initial, final = 0.0965502 4.98578e-08 Final line search alpha, max atom move = 1 4.98578e-08 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.702 | 13.702 | 13.702 | 0.0 | 89.77 Neigh | 0.098518 | 0.098518 | 0.098518 | 0.0 | 0.65 Comm | 0.34099 | 0.34099 | 0.34099 | 0.0 | 2.23 Output | 0.00034308 | 0.00034308 | 0.00034308 | 0.0 | 0.00 Modify | 0.0017576 | 0.0017576 | 0.0017576 | 0.0 | 0.01 Other | | 1.12 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43414 ave 43414 max 43414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43414 Ave neighs/atom = 374.259 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 : 984090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984090 -405.05013 -405.05013 -67.354036 241.20697 -183.74341 -259.52566 -405.05013 0 984100 -405.0503 -405.0503 60.030389 187.99347 22.850544 -30.752848 -405.0503 0 984200 -405.05035 -405.05035 -2.3085765 -7.2803484 1.9686211 -1.6140023 -405.05035 0 984300 -405.05036 -405.05036 -0.78801656 -0.61190073 0.72313022 -2.4752792 -405.05036 0 984400 -405.05036 -405.05036 0.060367837 0.75277761 -0.002316901 -0.5693572 -405.05036 0 984500 -405.05036 -405.05036 0.26304762 0.30984188 0.18760807 0.29169291 -405.05036 0 984600 -405.05036 -405.05036 -0.057891957 0.035654708 -0.024975889 -0.18435469 -405.05036 0 984700 -405.05036 -405.05036 0.012684956 0.02004998 -0.014704144 0.03270903 -405.05036 0 984800 -405.05036 -405.05036 -1.3788904e-06 -0.00035640422 -6.9691125e-05 0.00042195868 -405.05036 0 984900 -405.05036 -405.05036 8.0430084e-11 -5.8690477e-09 1.3355518e-08 -7.2451798e-09 -405.05036 0 984960 -405.05036 -405.05036 -5.8833802e-09 -1.676973e-09 -2.1982131e-09 -1.3774955e-08 -405.05036 0 Loop time of 17.8256 on 1 procs for 870 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.050129238 -405.050356528 -405.050356528 Force two-norm initial, final = 0.348608 1.46754e-11 Force max component initial, final = 0.221584 1.17615e-11 Final line search alpha, max atom move = 1 1.17615e-11 Iterations, force evaluations = 870 1740 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.861 | 15.861 | 15.861 | 0.0 | 88.98 Neigh | 0.35018 | 0.35018 | 0.35018 | 0.0 | 1.96 Comm | 0.55066 | 0.55066 | 0.55066 | 0.0 | 3.09 Output | 0.00042415 | 0.00042415 | 0.00042415 | 0.0 | 0.00 Modify | 0.001961 | 0.001961 | 0.001961 | 0.0 | 0.01 Other | | 1.062 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7440 ave 7440 max 7440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43436 ave 43436 max 43436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43436 Ave neighs/atom = 374.448 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 : 984960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 984960 -405.09251 -405.09251 -81.750878 407.09313 -270.71066 -381.6351 -405.09251 0 985000 -405.09298 -405.09298 30.387047 2.5133743 63.532048 25.115719 -405.09298 0 985100 -405.09301 -405.09301 1.5003785 -5.0086786 1.9667098 7.5431042 -405.09301 0 985200 -405.09301 -405.09301 0.58349987 -0.27138479 2.0416498 -0.019765362 -405.09301 0 985300 -405.09301 -405.09301 -0.17669728 0.23055451 -1.2216832 0.46103684 -405.09301 0 985400 -405.09301 -405.09301 0.069662122 0.071312882 -0.014372366 0.15204585 -405.09301 0 985500 -405.09301 -405.09301 -0.038952726 -0.0024763635 -0.030366424 -0.084015392 -405.09301 0 985600 -405.09301 -405.09301 -0.028865573 -0.049979639 -0.036618827 1.746534e-06 -405.09301 0 985700 -405.09301 -405.09301 0.00072510846 0.0022284625 -0.00097784618 0.00092470908 -405.09301 0 985800 -405.09301 -405.09301 9.0466772e-07 1.0468785e-06 6.4044892e-07 1.0266757e-06 -405.09301 0 985878 -405.09301 -405.09301 -3.1883554e-09 -4.1718355e-09 -6.6059346e-09 1.2127038e-09 -405.09301 0 Loop time of 18.7667 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 = -405.092510491 -405.09300884 -405.09300884 Force two-norm initial, final = 0.540288 1.0032e-11 Force max component initial, final = 0.347559 5.64021e-12 Final line search alpha, max atom move = 1 5.64021e-12 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.933 | 16.933 | 16.933 | 0.0 | 90.23 Neigh | 0.33475 | 0.33475 | 0.33475 | 0.0 | 1.78 Comm | 0.4484 | 0.4484 | 0.4484 | 0.0 | 2.39 Output | 0.01782 | 0.01782 | 0.01782 | 0.0 | 0.09 Modify | 0.0020754 | 0.0020754 | 0.0020754 | 0.0 | 0.01 Other | | 1.031 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7441 ave 7441 max 7441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43476 ave 43476 max 43476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43476 Ave neighs/atom = 374.793 Neighbor list builds = 44 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 985878 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 985878 -405.14506 -405.14506 -103.80676 531.46121 -373.90621 -468.97529 -405.14506 0 985900 -405.14572 -405.14572 28.092344 65.474362 -7.4285542 26.231223 -405.14572 0 986000 -405.14583 -405.14583 -1.0359345 -4.9909732 3.2259328 -1.3427632 -405.14583 0 986100 -405.14583 -405.14583 0.36233215 2.5189527 -1.7389773 0.30702098 -405.14583 0 986200 -405.14583 -405.14583 0.022703087 -0.041451499 -0.32148225 0.43104301 -405.14583 0 986300 -405.14583 -405.14583 -0.12368842 -0.1416619 -0.11702726 -0.11237611 -405.14583 0 986400 -405.14583 -405.14583 -0.016292467 -0.0091769165 0.044659146 -0.084359631 -405.14583 0 986500 -405.14583 -405.14583 -0.031320921 -0.0024324051 -0.0049445053 -0.086585852 -405.14583 0 986578 -405.14583 -405.14583 -0.0021798286 -0.0027581298 0.0058590049 -0.0096403611 -405.14583 0 Loop time of 14.4474 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 = -405.145062082 -405.145829944 -405.145829944 Force two-norm initial, final = 0.696671 1.87767e-05 Force max component initial, final = 0.45371 8.23069e-06 Final line search alpha, max atom move = 1 8.23069e-06 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.871 | 12.871 | 12.871 | 0.0 | 89.09 Neigh | 0.37838 | 0.37838 | 0.37838 | 0.0 | 2.62 Comm | 0.32036 | 0.32036 | 0.32036 | 0.0 | 2.22 Output | 0.00036502 | 0.00036502 | 0.00036502 | 0.0 | 0.00 Modify | 0.0015833 | 0.0015833 | 0.0015833 | 0.0 | 0.01 Other | | 0.876 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7442 ave 7442 max 7442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43476 ave 43476 max 43476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43476 Ave neighs/atom = 374.793 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 986578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 986578 -405.20202 -405.20202 -99.404655 650.73461 -461.48682 -487.46176 -405.20202 0 986600 -405.20281 -405.20281 -13.876187 -39.357979 -3.5057962 1.2352155 -405.20281 0 986700 -405.20293 -405.20293 3.3155417 6.4398779 2.6548722 0.85187492 -405.20293 0 986800 -405.20293 -405.20293 -3.3448569 -3.8507027 -1.4497885 -4.7340794 -405.20293 0 986900 -405.20293 -405.20293 2.6620546 3.6099866 1.5479746 2.8282028 -405.20293 0 987000 -405.20293 -405.20293 0.58346688 0.54954285 0.80980856 0.39104924 -405.20293 0 987100 -405.20293 -405.20293 -0.15361829 -0.17185193 0.17659402 -0.46559696 -405.20293 0 987200 -405.20293 -405.20293 0.016379838 -0.032424579 0.06555659 0.016007502 -405.20293 0 987300 -405.20293 -405.20293 -0.00074742842 -0.0022905445 0.0012065594 -0.0011583001 -405.20293 0 987400 -405.20293 -405.20293 -2.6653098e-07 -1.3170826e-07 -7.2736186e-08 -5.9514851e-07 -405.20293 0 987500 -405.20293 -405.20293 -4.7339358e-09 -6.6265135e-09 2.7714777e-09 -1.0346772e-08 -405.20293 0 987512 -405.20293 -405.20293 -3.0771025e-08 -2.6970628e-08 -2.2921834e-08 -4.2420615e-08 -405.20293 0 Loop time of 19.3641 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 = -405.202016589 -405.202929213 -405.202929213 Force two-norm initial, final = 0.810364 4.78944e-11 Force max component initial, final = 0.55549 3.62154e-11 Final line search alpha, max atom move = 1 3.62154e-11 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.135 | 17.135 | 17.135 | 0.0 | 88.49 Neigh | 0.62177 | 0.62177 | 0.62177 | 0.0 | 3.21 Comm | 0.51341 | 0.51341 | 0.51341 | 0.0 | 2.65 Output | 0.00047088 | 0.00047088 | 0.00047088 | 0.0 | 0.00 Modify | 0.0020628 | 0.0020628 | 0.0020628 | 0.0 | 0.01 Other | | 1.091 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43536 ave 43536 max 43536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43536 Ave neighs/atom = 375.31 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 : 987512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 987512 -405.2559 -405.2559 -87.158313 703.83718 -528.8648 -436.44732 -405.2559 0 987600 -405.25676 -405.25676 9.0359589 43.035429 -31.635154 15.707603 -405.25676 0 987700 -405.25677 -405.25677 0.76000501 4.3977337 -4.1991052 2.0813866 -405.25677 0 987800 -405.25677 -405.25677 -0.25963627 -0.85129363 0.61929283 -0.54690799 -405.25677 0 987900 -405.25677 -405.25677 0.59893132 -0.40618813 1.9020092 0.30097291 -405.25677 0 988000 -405.25677 -405.25677 0.014882713 0.066525289 0.037772266 -0.059649415 -405.25677 0 988100 -405.25677 -405.25677 0.093451698 0.13282572 0.12531864 0.022210725 -405.25677 0 988200 -405.25677 -405.25677 0.0067427221 0.054606829 0.026490907 -0.060869569 -405.25677 0 988300 -405.25677 -405.25677 0.002163898 -0.0065809269 0.007468893 0.0056037279 -405.25677 0 988400 -405.25677 -405.25677 -0.0010521466 -0.0040077031 -0.004922762 0.0057740251 -405.25677 0 988500 -405.25677 -405.25677 -0.00015348236 0.00078024262 -0.0014048213 0.00016413158 -405.25677 0 988600 -405.25677 -405.25677 -1.5968399e-06 -0.00024985019 0.00017276233 7.2297339e-05 -405.25677 0 988684 -405.25677 -405.25677 2.082422e-08 1.5571744e-08 5.6186128e-08 -9.2852134e-09 -405.25677 0 Loop time of 24.088 on 1 procs for 1172 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.255902374 -405.256771378 -405.256771378 Force two-norm initial, final = 0.849055 5.59309e-11 Force max component initial, final = 0.600769 4.79679e-11 Final line search alpha, max atom move = 1 4.79679e-11 Iterations, force evaluations = 1172 2344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.268 | 21.268 | 21.268 | 0.0 | 88.29 Neigh | 0.71001 | 0.71001 | 0.71001 | 0.0 | 2.95 Comm | 0.46797 | 0.46797 | 0.46797 | 0.0 | 1.94 Output | 0.020955 | 0.020955 | 0.020955 | 0.0 | 0.09 Modify | 0.0026767 | 0.0026767 | 0.0026767 | 0.0 | 0.01 Other | | 1.619 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43536 ave 43536 max 43536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43536 Ave neighs/atom = 375.31 Neighbor list builds = 69 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 : 988684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 988684 -405.29767 -405.29767 -64.067559 736.72924 -588.35058 -340.58133 -405.29767 0 988700 -405.29822 -405.29822 8.700625 17.399837 30.606886 -21.904848 -405.29822 0 988800 -405.29828 -405.29828 -1.1192261 -4.0932239 0.794856 -0.05931046 -405.29828 0 988900 -405.29828 -405.29828 -1.1341637 -0.50130989 -1.4733491 -1.4278322 -405.29828 0 989000 -405.29828 -405.29828 0.0064952459 -0.14183538 0.052488748 0.10883237 -405.29828 0 989100 -405.29828 -405.29828 0.064173581 -0.040991106 0.32033748 -0.086825629 -405.29828 0 989200 -405.29828 -405.29828 -0.055965289 0.090563216 -0.17286744 -0.08559164 -405.29828 0 989300 -405.29828 -405.29828 -0.020584769 -0.064573532 -0.030640203 0.033459428 -405.29828 0 989359 -405.29828 -405.29828 -0.017028026 -0.0055627338 -0.045932282 0.0004109367 -405.29828 0 Loop time of 14.0815 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 = -405.297667661 -405.298279568 -405.298279568 Force two-norm initial, final = 0.861695 4.39016e-05 Force max component initial, final = 0.628795 3.92138e-05 Final line search alpha, max atom move = 1 3.92138e-05 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.348 | 12.348 | 12.348 | 0.0 | 87.69 Neigh | 0.50435 | 0.50435 | 0.50435 | 0.0 | 3.58 Comm | 0.52778 | 0.52778 | 0.52778 | 0.0 | 3.75 Output | 0.00035477 | 0.00035477 | 0.00035477 | 0.0 | 0.00 Modify | 0.0014715 | 0.0014715 | 0.0014715 | 0.0 | 0.01 Other | | 0.6993 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7406 ave 7406 max 7406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43554 ave 43554 max 43554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43554 Ave neighs/atom = 375.466 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 : 989359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 989359 -405.31769 -405.31769 -38.797267 681.87497 -627.47419 -170.79258 -405.31769 0 989400 -405.31799 -405.31799 9.3727901 16.801965 16.712411 -5.3960063 -405.31799 0 989500 -405.318 -405.318 -1.2695785 -6.3122516 2.1052558 0.39826045 -405.318 0 989600 -405.318 -405.318 0.23883451 -2.0534963 0.24879502 2.5212048 -405.318 0 989700 -405.318 -405.318 0.087454408 -1.2887921 1.4841951 0.066960167 -405.318 0 989800 -405.318 -405.318 0.14735588 -0.2538649 -0.055277895 0.75121042 -405.318 0 989900 -405.318 -405.318 0.13607641 0.29038104 0.28283318 -0.16498497 -405.318 0 990000 -405.318 -405.318 -0.0061139597 0.1028025 0.15653786 -0.27768225 -405.318 0 990100 -405.318 -405.318 -0.0030196913 -0.037541277 0.019367296 0.0091149069 -405.318 0 990200 -405.318 -405.318 0.00028430511 0.0012285143 -0.00066850837 0.00029290942 -405.318 0 990300 -405.318 -405.318 2.4823351e-06 -2.213573e-06 7.0795265e-06 2.5810518e-06 -405.318 0 990400 -405.318 -405.318 1.9130597e-08 -9.6100473e-08 1.921872e-07 -3.8694932e-08 -405.318 0 990500 -405.318 -405.318 -1.3326161e-09 -3.977866e-09 -8.5212078e-10 8.3213835e-10 -405.318 0 990508 -405.318 -405.318 -2.1696008e-09 -2.8098775e-09 -2.1751097e-09 -1.5238153e-09 -405.318 0 Loop time of 23.3099 on 1 procs for 1149 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.317690168 -405.318003725 -405.318003725 Force two-norm initial, final = 0.805889 4.48988e-12 Force max component initial, final = 0.581949 2.39712e-12 Final line search alpha, max atom move = 1 2.39712e-12 Iterations, force evaluations = 1149 2298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.679 | 20.679 | 20.679 | 0.0 | 88.71 Neigh | 0.28275 | 0.28275 | 0.28275 | 0.0 | 1.21 Comm | 0.5684 | 0.5684 | 0.5684 | 0.0 | 2.44 Output | 0.00058603 | 0.00058603 | 0.00058603 | 0.0 | 0.00 Modify | 0.0027049 | 0.0027049 | 0.0027049 | 0.0 | 0.01 Other | | 1.776 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7406 ave 7406 max 7406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43590 ave 43590 max 43590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43590 Ave neighs/atom = 375.776 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 : 990508 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990508 -405.30744 -405.30744 10.727995 579.4291 -635.91664 88.671532 -405.30744 0 990600 -405.30765 -405.30765 -1.4715542 1.8107349 -2.3347813 -3.8906161 -405.30765 0 990700 -405.30765 -405.30765 -0.68496899 -0.30692778 -1.046512 -0.70146723 -405.30765 0 990800 -405.30766 -405.30766 2.3586645 -27.855029 9.1734987 25.757524 -405.30766 0 990900 -405.30766 -405.30766 0.010059545 -0.38808003 -0.24248141 0.66074008 -405.30766 0 990915 -405.30766 -405.30766 0.07451475 -0.087816014 0.1734066 0.13795366 -405.30766 0 Loop time of 8.32767 on 1 procs for 407 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 = -405.30744011 -405.307658013 -405.307658013 Force two-norm initial, final = 0.738907 0.000230396 Force max component initial, final = 0.54271 0.000148049 Final line search alpha, max atom move = 0.125 1.85061e-05 Iterations, force evaluations = 407 819 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2772 | 7.2772 | 7.2772 | 0.0 | 87.39 Neigh | 0.17087 | 0.17087 | 0.17087 | 0.0 | 2.05 Comm | 0.23532 | 0.23532 | 0.23532 | 0.0 | 2.83 Output | 0.00018263 | 0.00018263 | 0.00018263 | 0.0 | 0.00 Modify | 0.00090456 | 0.00090456 | 0.00090456 | 0.0 | 0.01 Other | | 0.6432 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7397 ave 7397 max 7397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43566 ave 43566 max 43566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43566 Ave neighs/atom = 375.569 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 : 990915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 990915 -405.26063 -405.26063 84.397124 477.01353 -618.38205 394.5599 -405.26063 0 991000 -405.26131 -405.26131 -1.8768922 -0.61961651 5.948516 -10.959576 -405.26131 0 991100 -405.26132 -405.26132 2.7354501 -0.37697743 3.2099023 5.3734255 -405.26132 0 991200 -405.26132 -405.26132 0.84090962 4.3634854 -1.6023512 -0.23840534 -405.26132 0 991300 -405.26132 -405.26132 -0.24255743 -0.091422667 -0.3331653 -0.30308431 -405.26132 0 991400 -405.26132 -405.26132 0.095433813 0.10567921 0.16197515 0.018647081 -405.26132 0 991500 -405.26132 -405.26132 -0.051490941 -0.005543825 -0.015723902 -0.1332051 -405.26132 0 991600 -405.26132 -405.26132 -0.0048958587 0.0074564455 -0.029064519 0.0069204976 -405.26132 0 991700 -405.26132 -405.26132 -0.029748477 -0.0071520707 -0.050049143 -0.032044218 -405.26132 0 991748 -405.26132 -405.26132 0.011736727 0.009993347 0.013105714 0.01211112 -405.26132 0 Loop time of 17.185 on 1 procs for 833 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.260634141 -405.261317863 -405.261317863 Force two-norm initial, final = 0.75638 1.75351e-05 Force max component initial, final = 0.527689 1.1188e-05 Final line search alpha, max atom move = 1 1.1188e-05 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.362 | 15.362 | 15.362 | 0.0 | 89.39 Neigh | 0.42529 | 0.42529 | 0.42529 | 0.0 | 2.47 Comm | 0.36797 | 0.36797 | 0.36797 | 0.0 | 2.14 Output | 0.00040007 | 0.00040007 | 0.00040007 | 0.0 | 0.00 Modify | 0.0019264 | 0.0019264 | 0.0019264 | 0.0 | 0.01 Other | | 1.027 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7387 ave 7387 max 7387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43558 ave 43558 max 43558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43558 Ave neighs/atom = 375.5 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 : 991748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 991748 -405.17481 -405.17481 145.32878 292.57638 -574.44789 717.85785 -405.17481 0 991800 -405.17664 -405.17664 10.2519 49.726011 -61.701632 42.731322 -405.17664 0 991900 -405.17671 -405.17671 6.3832031 12.230597 14.822608 -7.9035957 -405.17671 0 992000 -405.17671 -405.17671 -0.47750909 -1.2950815 -1.6776431 1.5401973 -405.17671 0 992100 -405.17671 -405.17671 -0.4500403 1.3162407 0.03634761 -2.7027092 -405.17671 0 992200 -405.17671 -405.17671 -1.0799281 -0.221829 -1.3327021 -1.6852531 -405.17671 0 992300 -405.17671 -405.17671 0.23760139 0.22838729 0.079965127 0.40445174 -405.17671 0 992383 -405.17671 -405.17671 -0.011661165 -0.023548893 -0.010307855 -0.0011267462 -405.17671 0 Loop time of 13.6266 on 1 procs for 635 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.174807297 -405.176710711 -405.176710711 Force two-norm initial, final = 0.852004 3.39811e-05 Force max component initial, final = 0.612613 2.00963e-05 Final line search alpha, max atom move = 1 2.00963e-05 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.667 | 11.667 | 11.667 | 0.0 | 85.62 Neigh | 0.75918 | 0.75918 | 0.75918 | 0.0 | 5.57 Comm | 0.33213 | 0.33213 | 0.33213 | 0.0 | 2.44 Output | 0.00029635 | 0.00029635 | 0.00029635 | 0.0 | 0.00 Modify | 0.021836 | 0.021836 | 0.021836 | 0.0 | 0.16 Other | | 0.8461 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7386 ave 7386 max 7386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43542 ave 43542 max 43542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43542 Ave neighs/atom = 375.362 Neighbor list builds = 94 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 992383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 992383 -405.0527 -405.0527 215.07011 110.97196 -520.20377 1054.4421 -405.0527 0 992400 -405.05589 -405.05589 16.770048 35.512423 32.55473 -17.757008 -405.05589 0 992500 -405.05642 -405.05642 0.9774346 0.44696422 -0.58150051 3.0668401 -405.05642 0 992600 -405.05644 -405.05644 -1.2469287 -0.88828416 -10.916188 8.0636862 -405.05644 0 992700 -405.05644 -405.05644 0.047036961 -3.2469311 -1.0936658 4.4817078 -405.05644 0 992800 -405.05644 -405.05644 0.28583028 -0.10567613 -0.78454874 1.7477157 -405.05644 0 992900 -405.05644 -405.05644 0.53943938 0.51550177 0.53744999 0.56536637 -405.05644 0 993000 -405.05644 -405.05644 0.071710124 0.16436601 -0.035607065 0.086371429 -405.05644 0 993100 -405.05644 -405.05644 -0.0017679489 0.004439382 0.017731694 -0.027474922 -405.05644 0 993200 -405.05644 -405.05644 -8.8448102e-05 -0.0026877656 -0.0033401236 0.0057625449 -405.05644 0 993300 -405.05644 -405.05644 -0.00012846078 0.00019370377 8.6498935e-05 -0.00066558506 -405.05644 0 993400 -405.05644 -405.05644 -1.5296214e-06 -0.00025953834 -4.8274644e-05 0.00030322412 -405.05644 0 993500 -405.05644 -405.05644 -8.1371248e-07 -6.1337398e-07 -5.9316417e-07 -1.2345993e-06 -405.05644 0 993581 -405.05644 -405.05644 1.4586389e-08 1.3672365e-08 -1.1611406e-08 4.1698209e-08 -405.05644 0 Loop time of 25.0536 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 = -405.052699014 -405.05643813 -405.05643813 Force two-norm initial, final = 1.05607 4.00802e-11 Force max component initial, final = 0.899961 3.55819e-11 Final line search alpha, max atom move = 1 3.55819e-11 Iterations, force evaluations = 1198 2396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.784 | 21.784 | 21.784 | 0.0 | 86.95 Neigh | 0.9004 | 0.9004 | 0.9004 | 0.0 | 3.59 Comm | 0.54258 | 0.54258 | 0.54258 | 0.0 | 2.17 Output | 0.00060415 | 0.00060415 | 0.00060415 | 0.0 | 0.00 Modify | 0.023078 | 0.023078 | 0.023078 | 0.0 | 0.09 Other | | 1.803 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7394 ave 7394 max 7394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43510 ave 43510 max 43510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43510 Ave neighs/atom = 375.086 Neighbor list builds = 104 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 993581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 993581 -404.90111 -404.90111 292.76732 -67.205757 -445.53483 1391.0425 -404.90111 0 993600 -404.90631 -404.90631 -143.49146 21.978825 -96.650381 -355.80284 -404.90631 0 993700 -404.90695 -404.90695 -8.1474503 -2.5875232 -24.471747 2.6169189 -404.90695 0 993800 -404.90697 -404.90697 1.6563442 -2.4499384 -5.0543482 12.473319 -404.90697 0 993900 -404.90697 -404.90697 -6.5184983 -8.2425529 -9.265196 -2.0477459 -404.90697 0 994000 -404.90697 -404.90697 0.43932856 1.109761 -0.027633575 0.23585827 -404.90697 0 994100 -404.90697 -404.90697 -0.10355721 -0.11946051 -0.08897109 -0.10224002 -404.90697 0 994200 -404.90697 -404.90697 0.09852667 0.061153579 0.13163463 0.1027918 -404.90697 0 994300 -404.90697 -404.90697 0.02168797 0.020559405 0.022207887 0.022296619 -404.90697 0 994400 -404.90697 -404.90697 -0.014590174 -0.0026389662 -0.0054789984 -0.035652556 -404.90697 0 994420 -404.90697 -404.90697 0.00052120063 -0.004543914 -0.0051917145 0.01129923 -404.90697 0 Loop time of 17.7735 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 = -404.901111192 -404.906968244 -404.906968244 Force two-norm initial, final = 1.31 1.55537e-05 Force max component initial, final = 1.18745 9.64325e-06 Final line search alpha, max atom move = 1 9.64325e-06 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.345 | 15.345 | 15.345 | 0.0 | 86.33 Neigh | 0.76923 | 0.76923 | 0.76923 | 0.0 | 4.33 Comm | 0.66419 | 0.66419 | 0.66419 | 0.0 | 3.74 Output | 0.00047708 | 0.00047708 | 0.00047708 | 0.0 | 0.00 Modify | 0.0019288 | 0.0019288 | 0.0019288 | 0.0 | 0.01 Other | | 0.993 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7384 ave 7384 max 7384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43494 ave 43494 max 43494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43494 Ave neighs/atom = 374.948 Neighbor list builds = 104 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 : 994420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 994420 -404.72981 -404.72981 347.45852 -223.18597 -371.38563 1636.9472 -404.72981 0 994500 -404.73728 -404.73728 -2.6373229 -59.405143 -5.2849955 56.77817 -404.73728 0 994600 -404.73736 -404.73736 -3.5314121 -1.7133152 -1.4032403 -7.4776808 -404.73736 0 994700 -404.73738 -404.73738 -0.93970806 -0.1706156 -0.73750575 -1.9110028 -404.73738 0 994800 -404.73738 -404.73738 -0.016385961 -1.3414961 -1.4394991 2.7318373 -404.73738 0 994900 -404.73738 -404.73738 2.6133132 1.3185115 4.0371294 2.4842987 -404.73738 0 995000 -404.73738 -404.73738 0.098675812 0.23456509 -0.063395613 0.12485796 -404.73738 0 995100 -404.73738 -404.73738 0.091927212 0.12732798 0.014986141 0.13346751 -404.73738 0 995200 -404.73738 -404.73738 -0.045869188 -0.079798369 -0.032932668 -0.024876528 -404.73738 0 995300 -404.73738 -404.73738 -0.012981781 0.015074255 -0.034291836 -0.019727761 -404.73738 0 995400 -404.73738 -404.73738 -0.0050266618 -0.010187095 0.003509989 -0.0084028793 -404.73738 0 995461 -404.73738 -404.73738 0.0014674002 0.002446736 -0.00020315661 0.0021586211 -404.73738 0 Loop time of 22.2412 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 = -404.729806966 -404.737379247 -404.737379247 Force two-norm initial, final = 1.51646 4.03757e-06 Force max component initial, final = 1.39771 2.09008e-06 Final line search alpha, max atom move = 1 2.09008e-06 Iterations, force evaluations = 1041 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.122 | 19.122 | 19.122 | 0.0 | 85.98 Neigh | 1.0683 | 1.0683 | 1.0683 | 0.0 | 4.80 Comm | 0.74308 | 0.74308 | 0.74308 | 0.0 | 3.34 Output | 0.020991 | 0.020991 | 0.020991 | 0.0 | 0.09 Modify | 0.0023725 | 0.0023725 | 0.0023725 | 0.0 | 0.01 Other | | 1.284 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7384 ave 7384 max 7384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43458 ave 43458 max 43458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43458 Ave neighs/atom = 374.638 Neighbor list builds = 146 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 995461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 995461 -404.54865 -404.54865 393.21437 -341.95151 -282.21064 1803.8053 -404.54865 0 995500 -404.55695 -404.55695 3.5448997 -127.86741 53.297718 85.204391 -404.55695 0 995600 -404.55734 -404.55734 6.3573111 -16.67374 -1.6844286 37.430102 -404.55734 0 995700 -404.55735 -404.55735 2.3622963 0.15965935 -1.2631063 8.1903359 -404.55735 0 995800 -404.55735 -404.55735 4.6304747 1.7593104 1.7032261 10.428887 -404.55735 0 995900 -404.55735 -404.55735 0.52228761 -0.041430105 0.10367253 1.5046204 -404.55735 0 996000 -404.55735 -404.55735 0.16371015 0.2684951 0.052312985 0.17032237 -404.55735 0 996100 -404.55735 -404.55735 -0.10720071 -0.071568222 -0.099256749 -0.15077715 -404.55735 0 996200 -404.55735 -404.55735 -0.00018013336 -0.0006014943 -0.00069457367 0.00075566791 -404.55735 0 996300 -404.55735 -404.55735 8.0371017e-07 5.901995e-07 1.0038732e-06 8.1705777e-07 -404.55735 0 996366 -404.55735 -404.55735 -3.0208322e-09 -1.9711937e-08 2.2078674e-09 8.4415729e-09 -404.55735 0 Loop time of 19.1762 on 1 procs for 905 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.548648738 -404.557354209 -404.557354209 Force two-norm initial, final = 1.66093 2.12291e-11 Force max component initial, final = 1.54061 1.68447e-11 Final line search alpha, max atom move = 1 1.68447e-11 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.67 | 16.67 | 16.67 | 0.0 | 86.93 Neigh | 0.95183 | 0.95183 | 0.95183 | 0.0 | 4.96 Comm | 0.31534 | 0.31534 | 0.31534 | 0.0 | 1.64 Output | 0.00042224 | 0.00042224 | 0.00042224 | 0.0 | 0.00 Modify | 0.0020211 | 0.0020211 | 0.0020211 | 0.0 | 0.01 Other | | 1.236 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7384 ave 7384 max 7384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43399 ave 43399 max 43399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43399 Ave neighs/atom = 374.129 Neighbor list builds = 108 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 : 996366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 996366 -404.3671 -404.3671 368.62597 -468.01857 -235.98137 1809.8778 -404.3671 0 996400 -404.37545 -404.37545 -101.14576 55.668291 -135.45186 -223.6537 -404.37545 0 996500 -404.3758 -404.3758 -15.025843 -7.6297209 -9.945947 -27.501861 -404.3758 0 996600 -404.37581 -404.37581 -1.4083486 1.2101094 3.9682874 -9.4034427 -404.37581 0 996700 -404.37581 -404.37581 1.9146889 0.28199435 1.8174853 3.6445869 -404.37581 0 996800 -404.37581 -404.37581 1.148789 2.7232139 1.6550767 -0.93192362 -404.37581 0 996900 -404.37581 -404.37581 -0.51264758 -1.2919958 -0.51711193 0.27116501 -404.37581 0 997000 -404.37581 -404.37581 0.22996597 -0.14144477 -0.11680609 0.94814876 -404.37581 0 997100 -404.37581 -404.37581 0.095355867 0.32963106 -0.007817346 -0.035746116 -404.37581 0 997200 -404.37581 -404.37581 -0.1881414 -0.39934409 -0.53872765 0.37364755 -404.37581 0 997300 -404.37581 -404.37581 0.057160368 0.024270914 -0.015817464 0.16302766 -404.37581 0 997400 -404.37581 -404.37581 0.019036731 -0.05367394 -0.060465495 0.17124963 -404.37581 0 997500 -404.37581 -404.37581 -0.077638788 -0.096989141 -0.098906984 -0.037020239 -404.37581 0 997600 -404.37581 -404.37581 -0.021123336 -0.0072734061 -0.0057969134 -0.050299689 -404.37581 0 997694 -404.37581 -404.37581 -0.069543321 -0.027223881 -0.045731432 -0.13567465 -404.37581 0 Loop time of 27.8333 on 1 procs for 1328 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.36709953 -404.375812595 -404.375812595 Force two-norm initial, final = 1.68496 0.000126 Force max component initial, final = 1.5463 0.00011589 Final line search alpha, max atom move = 1 0.00011589 Iterations, force evaluations = 1328 2656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.13 | 24.13 | 24.13 | 0.0 | 86.69 Neigh | 1.2263 | 1.2263 | 1.2263 | 0.0 | 4.41 Comm | 0.6519 | 0.6519 | 0.6519 | 0.0 | 2.34 Output | 0.00064445 | 0.00064445 | 0.00064445 | 0.0 | 0.00 Modify | 0.0030282 | 0.0030282 | 0.0030282 | 0.0 | 0.01 Other | | 1.822 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7393 ave 7393 max 7393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43355 ave 43355 max 43355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43355 Ave neighs/atom = 373.75 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 : 997694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 997694 -404.19237 -404.19237 359.29864 -510.77846 -187.74357 1776.4179 -404.19237 0 997700 -404.19792 -404.19792 92.102948 29.483133 167.51785 79.307863 -404.19792 0 997800 -404.2005 -404.2005 3.4358903 23.989209 10.098387 -23.779925 -404.2005 0 997900 -404.20055 -404.20055 9.4297086 3.2446685 8.7122608 16.332197 -404.20055 0 998000 -404.20055 -404.20055 0.29427892 0.28747512 0.39505941 0.20030224 -404.20055 0 998100 -404.20055 -404.20055 0.033809577 0.37598917 0.35504452 -0.62960495 -404.20055 0 998200 -404.20055 -404.20055 -0.28390405 -0.40315984 -0.42213777 -0.026414538 -404.20055 0 998300 -404.20055 -404.20055 -0.26788953 -0.40579696 -0.41393523 0.01606359 -404.20055 0 998400 -404.20055 -404.20055 -0.18598049 -0.09941973 -0.090897142 -0.3676246 -404.20055 0 998500 -404.20055 -404.20055 -0.071762732 -0.24776606 -0.26323937 0.29571723 -404.20055 0 998600 -404.20055 -404.20055 -0.084013753 -0.10097592 -0.10296985 -0.048095484 -404.20055 0 998700 -404.20055 -404.20055 -0.033989866 -0.045371094 -0.046236504 -0.010362 -404.20055 0 998800 -404.20055 -404.20055 0.0034359621 0.0016445904 0.0041021713 0.0045611248 -404.20055 0 998900 -404.20055 -404.20055 -1.967327e-05 0.0019346743 0.0012956553 -0.0032893495 -404.20055 0 998984 -404.20055 -404.20055 6.8186005e-06 -6.951551e-05 3.4924131e-05 5.504718e-05 -404.20055 0 Loop time of 26.7867 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 = -404.192367367 -404.20055311 -404.20055311 Force two-norm initial, final = 1.65949 9.80417e-08 Force max component initial, final = 1.5182 5.94463e-08 Final line search alpha, max atom move = 1 5.94463e-08 Iterations, force evaluations = 1290 2580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.331 | 23.331 | 23.331 | 0.0 | 87.10 Neigh | 0.86996 | 0.86996 | 0.86996 | 0.0 | 3.25 Comm | 0.78445 | 0.78445 | 0.78445 | 0.0 | 2.93 Output | 0.00061512 | 0.00061512 | 0.00061512 | 0.0 | 0.00 Modify | 0.023297 | 0.023297 | 0.023297 | 0.0 | 0.09 Other | | 1.777 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7393 ave 7393 max 7393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 Neighbor list builds = 126 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 : 998984 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 998984 -404.1856 -404.1856 38.662541 5.919622 -48.177662 158.24566 -404.1856 0 999000 -404.18565 -404.18565 -3.2265862 4.4640468 -8.2040073 -5.939798 -404.18565 0 999100 -404.18566 -404.18566 0.67905666 -0.34840636 1.4904237 0.89515267 -404.18566 0 999200 -404.18566 -404.18566 -0.41372764 -0.29405499 -0.93929552 -0.007832406 -404.18566 0 999300 -404.18566 -404.18566 0.043287913 -0.015304073 0.040768907 0.10439891 -404.18566 0 999379 -404.18566 -404.18566 0.0024982478 0.011441194 -0.014006248 0.010059797 -404.18566 0 Loop time of 8.12105 on 1 procs for 395 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.185597623 -404.185659624 -404.185659624 Force two-norm initial, final = 0.146901 4.60993e-05 Force max component initial, final = 0.135291 1.19754e-05 Final line search alpha, max atom move = 1 1.19754e-05 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1164 | 7.1164 | 7.1164 | 0.0 | 87.63 Neigh | 0.21428 | 0.21428 | 0.21428 | 0.0 | 2.64 Comm | 0.26797 | 0.26797 | 0.26797 | 0.0 | 3.30 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.00 Modify | 0.021379 | 0.021379 | 0.021379 | 0.0 | 0.26 Other | | 0.5008 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7393 ave 7393 max 7393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43342 ave 43342 max 43342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43342 Ave neighs/atom = 373.638 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 999379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 999379 -404.01515 -404.01515 334.51052 -533.94478 -147.51929 1684.9956 -404.01515 0 999400 -404.02159 -404.02159 24.988175 -24.58666 85.887528 13.663657 -404.02159 0 999500 -404.02226 -404.02226 3.1244531 -9.5500303 1.9339848 16.989405 -404.02226 0 999600 -404.02227 -404.02227 -4.5081077 -3.6224275 -10.243743 0.34184724 -404.02227 0 999700 -404.02227 -404.02227 0.89416893 0.47608545 0.74392068 1.4625007 -404.02227 0 999800 -404.02227 -404.02227 -0.58763586 0.18726616 -1.74085 -0.20932373 -404.02227 0 999900 -404.02227 -404.02227 -0.25812286 -0.35815082 -0.47230795 0.056090199 -404.02227 0 1000000 -404.02227 -404.02227 0.039807859 -0.17104682 -0.20272601 0.4931964 -404.02227 0 1000100 -404.02227 -404.02227 -0.0051759794 -0.0039516501 -0.014523609 0.0029473211 -404.02227 0 1000200 -404.02227 -404.02227 -2.7020643e-05 -4.1713553e-05 -8.679948e-05 4.7451103e-05 -404.02227 0 1000300 -404.02227 -404.02227 -3.7597188e-08 -8.8342695e-08 -1.2978113e-08 -1.1470757e-08 -404.02227 0 1000400 -404.02227 -404.02227 -7.1439005e-09 -1.2193066e-08 -8.2707499e-09 -9.6788576e-10 -404.02227 0 1000458 -404.02227 -404.02227 2.1920154e-09 4.4383106e-09 -4.4805363e-09 6.6182718e-09 -404.02227 0 Loop time of 22.2725 on 1 procs for 1079 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.015149016 -404.022270512 -404.022270512 Force two-norm initial, final = 1.58243 9.58182e-12 Force max component initial, final = 1.44065 5.65759e-12 Final line search alpha, max atom move = 1 5.65759e-12 Iterations, force evaluations = 1079 2158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.412 | 19.412 | 19.412 | 0.0 | 87.16 Neigh | 0.84841 | 0.84841 | 0.84841 | 0.0 | 3.81 Comm | 0.53417 | 0.53417 | 0.53417 | 0.0 | 2.40 Output | 0.00057578 | 0.00057578 | 0.00057578 | 0.0 | 0.00 Modify | 0.0025072 | 0.0025072 | 0.0025072 | 0.0 | 0.01 Other | | 1.475 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7403 ave 7403 max 7403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43310 ave 43310 max 43310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43310 Ave neighs/atom = 373.362 Neighbor list builds = 84 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1000458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1000458 -403.87116 -403.87116 287.22893 -516.06778 -123.74659 1501.5012 -403.87116 0 1000500 -403.87655 -403.87655 -18.37871 -23.375285 -18.162421 -13.598425 -403.87655 0 1000600 -403.87676 -403.87676 12.868426 -11.754287 19.240394 31.119173 -403.87676 0 1000700 -403.87678 -403.87678 -2.7837483 -0.36931255 -4.9634256 -3.0185067 -403.87678 0 1000800 -403.87678 -403.87678 1.7170551 0.076853175 0.67372428 4.4005879 -403.87678 0 1000900 -403.87678 -403.87678 0.084627454 -0.036739824 0.1027429 0.18787929 -403.87678 0 1001000 -403.87678 -403.87678 -0.078491292 -0.19662196 -0.074873052 0.036021135 -403.87678 0 1001100 -403.87678 -403.87678 0.014204933 0.018730061 0.020139343 0.0037453949 -403.87678 0 1001176 -403.87678 -403.87678 0.0098015357 -0.010669383 0.023737717 0.016336273 -403.87678 0 Loop time of 15.4246 on 1 procs for 718 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.871161733 -403.876776704 -403.876776704 Force two-norm initial, final = 1.4201 2.86876e-05 Force max component initial, final = 1.28416 2.0306e-05 Final line search alpha, max atom move = 1 2.0306e-05 Iterations, force evaluations = 718 1436 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.255 | 13.255 | 13.255 | 0.0 | 85.94 Neigh | 0.94597 | 0.94597 | 0.94597 | 0.0 | 6.13 Comm | 0.39019 | 0.39019 | 0.39019 | 0.0 | 2.53 Output | 0.00033998 | 0.00033998 | 0.00033998 | 0.0 | 0.00 Modify | 0.0016315 | 0.0016315 | 0.0016315 | 0.0 | 0.01 Other | | 0.831 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7422 ave 7422 max 7422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43342 ave 43342 max 43342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43342 Ave neighs/atom = 373.638 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 : 1001176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001176 -403.7485 -403.7485 253.85754 -448.85894 -86.892968 1297.3245 -403.7485 0 1001200 -403.75227 -403.75227 115.90178 102.49913 162.15886 83.047337 -403.75227 0 1001300 -403.75259 -403.75259 1.0696023 11.385213 -12.453005 4.2765992 -403.75259 0 1001400 -403.75261 -403.75261 2.6512891 3.1520743 4.3732257 0.42856724 -403.75261 0 1001500 -403.75261 -403.75261 1.0852561 -0.054809402 2.0579875 1.2525901 -403.75261 0 1001600 -403.75261 -403.75261 0.0077263589 -0.04432594 -0.020444885 0.087949901 -403.75261 0 1001700 -403.75261 -403.75261 0.0011779753 -0.032332326 0.077303157 -0.041436905 -403.75261 0 1001800 -403.75261 -403.75261 -0.0059383766 0.029304117 -0.019910809 -0.027208438 -403.75261 0 1001900 -403.75261 -403.75261 -0.00067730133 -0.0051747478 -0.0081916883 0.011334532 -403.75261 0 1001997 -403.75261 -403.75261 -0.00047918286 -0.00029273095 -0.00055946793 -0.0005853497 -403.75261 0 Loop time of 17.2964 on 1 procs for 821 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.748496873 -403.752614479 -403.752614479 Force two-norm initial, final = 1.22577 7.45091e-07 Force max component initial, final = 1.10985 5.00708e-07 Final line search alpha, max atom move = 1 5.00708e-07 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.06 | 15.06 | 15.06 | 0.0 | 87.07 Neigh | 0.76974 | 0.76974 | 0.76974 | 0.0 | 4.45 Comm | 0.47939 | 0.47939 | 0.47939 | 0.0 | 2.77 Output | 0.00039434 | 0.00039434 | 0.00039434 | 0.0 | 0.00 Modify | 0.0018775 | 0.0018775 | 0.0018775 | 0.0 | 0.01 Other | | 0.985 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7423 ave 7423 max 7423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 Neighbor list builds = 102 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1001997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1001997 -403.64944 -403.64944 205.8797 -374.09305 -62.903023 1054.6352 -403.64944 0 1002000 -403.65051 -403.65051 -104.27509 494.04342 -1210.8657 403.99697 -403.65051 0 1002100 -403.65211 -403.65211 36.522574 42.052171 45.913432 21.602118 -403.65211 0 1002200 -403.65213 -403.65213 -2.4685843 -5.2407251 1.5665525 -3.7315804 -403.65213 0 1002300 -403.65213 -403.65213 1.6144719 0.099998112 1.7866866 2.9567311 -403.65213 0 1002400 -403.65213 -403.65213 -0.04972693 0.065457605 -0.02722188 -0.18741652 -403.65213 0 1002500 -403.65213 -403.65213 0.042238856 0.084465105 0.010267111 0.03198435 -403.65213 0 1002600 -403.65213 -403.65213 0.00048448549 -0.00049172687 -0.0002647133 0.0022098966 -403.65213 0 1002700 -403.65213 -403.65213 6.0624105e-07 -3.8101242e-06 3.6346826e-06 1.9941648e-06 -403.65213 0 1002800 -403.65213 -403.65213 2.8630026e-08 2.5224575e-08 2.5320423e-08 3.534508e-08 -403.65213 0 1002845 -403.65213 -403.65213 1.2417563e-08 1.1733301e-08 7.6676811e-09 1.7851707e-08 -403.65213 0 Loop time of 18.2025 on 1 procs for 848 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.649438126 -403.652132681 -403.652132681 Force two-norm initial, final = 0.998286 2.69524e-11 Force max component initial, final = 0.902453 1.52745e-11 Final line search alpha, max atom move = 1 1.52745e-11 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.497 | 15.497 | 15.497 | 0.0 | 85.14 Neigh | 1.1764 | 1.1764 | 1.1764 | 0.0 | 6.46 Comm | 0.47341 | 0.47341 | 0.47341 | 0.0 | 2.60 Output | 0.00051379 | 0.00051379 | 0.00051379 | 0.0 | 0.00 Modify | 0.018204 | 0.018204 | 0.018204 | 0.0 | 0.10 Other | | 1.037 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43318 ave 43318 max 43318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43318 Ave neighs/atom = 373.431 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 : 1002845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1002845 -403.57546 -403.57546 151.05833 -287.2075 -38.434607 778.8171 -403.57546 0 1002900 -403.57691 -403.57691 24.983302 33.597126 21.679804 19.672978 -403.57691 0 1003000 -403.57696 -403.57696 -5.1924199 -7.4113646 -5.4054468 -2.7604485 -403.57696 0 1003100 -403.57696 -403.57696 -2.1209306 -0.26585845 -4.3601916 -1.7367418 -403.57696 0 1003200 -403.57696 -403.57696 0.099836881 0.02076366 -0.26984735 0.54859434 -403.57696 0 1003300 -403.57696 -403.57696 -0.070928492 -0.0084392268 0.0092293708 -0.21357562 -403.57696 0 1003399 -403.57696 -403.57696 -0.024686423 -0.04451893 -0.052013774 0.022473434 -403.57696 0 Loop time of 11.8561 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 = -403.575459489 -403.576958147 -403.576958147 Force two-norm initial, final = 0.740615 7.9345e-05 Force max component initial, final = 0.666571 4.45222e-05 Final line search alpha, max atom move = 1 4.45222e-05 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8622 | 9.8622 | 9.8622 | 0.0 | 83.18 Neigh | 0.68459 | 0.68459 | 0.68459 | 0.0 | 5.77 Comm | 0.49617 | 0.49617 | 0.49617 | 0.0 | 4.18 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.00 Modify | 0.0012941 | 0.0012941 | 0.0012941 | 0.0 | 0.01 Other | | 0.8116 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 Neighbor list builds = 84 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1003399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003399 -403.52755 -403.52755 106.07346 -182.29458 -16.951441 517.46639 -403.52755 0 1003400 -403.5276 -403.5276 -72.242053 -86.304902 -41.881306 -88.539952 -403.5276 0 1003500 -403.52819 -403.52819 2.5198187 4.9702488 -2.5360655 5.1252728 -403.52819 0 1003600 -403.5282 -403.5282 -0.66275766 -2.4382951 -0.060676876 0.51069904 -403.5282 0 1003700 -403.5282 -403.5282 0.38797584 0.27944569 0.40798001 0.4765018 -403.5282 0 1003800 -403.5282 -403.5282 0.0028031507 -0.017913047 0.011749702 0.014572797 -403.5282 0 1003900 -403.5282 -403.5282 0.002428609 0.014301854 -0.0038352684 -0.0031807585 -403.5282 0 1003999 -403.5282 -403.5282 0.00028460667 0.00080860312 0.00028740958 -0.00024219269 -403.5282 0 Loop time of 12.4331 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 = -403.527549335 -403.528199615 -403.528199615 Force two-norm initial, final = 0.488774 8.03043e-07 Force max component initial, final = 0.442954 6.92285e-07 Final line search alpha, max atom move = 1 6.92285e-07 Iterations, force evaluations = 600 1200 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.843 | 10.843 | 10.843 | 0.0 | 87.21 Neigh | 0.45248 | 0.45248 | 0.45248 | 0.0 | 3.64 Comm | 0.32799 | 0.32799 | 0.32799 | 0.0 | 2.64 Output | 0.00030375 | 0.00030375 | 0.00030375 | 0.0 | 0.00 Modify | 0.0013602 | 0.0013602 | 0.0013602 | 0.0 | 0.01 Other | | 0.8084 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1003999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1003999 -403.50637 -403.50637 35.229244 -81.360774 -23.680466 210.72897 -403.50637 0 1004000 -403.50638 -403.50638 -25.84835 -26.410443 -12.293057 -38.84155 -403.50638 0 1004100 -403.5065 -403.5065 1.7287383 4.4080015 0.90980564 -0.13159226 -403.5065 0 1004200 -403.5065 -403.5065 0.15395135 0.52488327 0.71979113 -0.78282036 -403.5065 0 1004300 -403.5065 -403.5065 -0.022334043 -0.28721583 0.091793209 0.1284205 -403.5065 0 1004400 -403.5065 -403.5065 -0.0066896609 -0.0045092026 -0.019474081 0.0039143009 -403.5065 0 1004500 -403.5065 -403.5065 -2.9985922e-05 0.00013387519 3.9195241e-05 -0.0002630282 -403.5065 0 1004527 -403.5065 -403.5065 -3.5609305e-06 -3.7327572e-05 4.2102785e-05 -1.5458005e-05 -403.5065 0 Loop time of 10.6313 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 = -403.506370767 -403.50650131 -403.50650131 Force two-norm initial, final = 0.203934 6.93582e-08 Force max component initial, final = 0.180404 3.60453e-08 Final line search alpha, max atom move = 1 3.60453e-08 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5463 | 9.5463 | 9.5463 | 0.0 | 89.79 Neigh | 0.0752 | 0.0752 | 0.0752 | 0.0 | 0.71 Comm | 0.24498 | 0.24498 | 0.24498 | 0.0 | 2.30 Output | 0.00032115 | 0.00032115 | 0.00032115 | 0.0 | 0.00 Modify | 0.0012326 | 0.0012326 | 0.0012326 | 0.0 | 0.01 Other | | 0.7633 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7424 ave 7424 max 7424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 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 : 1004527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1004527 -403.51227 -403.51227 -11.839526 31.007226 -6.3534538 -60.17235 -403.51227 0 1004600 -403.5123 -403.5123 -1.962038 -3.544449 -0.83122909 -1.510436 -403.5123 0 1004700 -403.5123 -403.5123 -0.26034006 -1.5340775 1.1669931 -0.41393577 -403.5123 0 1004800 -403.5123 -403.5123 0.4392191 0.70548956 -1.0555873 1.667755 -403.5123 0 1004900 -403.5123 -403.5123 -0.0015289581 0.03891868 -0.10748911 0.063983561 -403.5123 0 1005000 -403.5123 -403.5123 0.01202727 -0.044816399 0.022409162 0.058489048 -403.5123 0 1005100 -403.5123 -403.5123 -0.0001663819 -0.00076239148 0.0004827638 -0.00021951803 -403.5123 0 1005200 -403.5123 -403.5123 5.8152722e-06 2.5593204e-05 1.899081e-06 -1.0046468e-05 -403.5123 0 1005300 -403.5123 -403.5123 2.4439338e-08 4.4989469e-07 3.2340333e-07 -6.9998e-07 -403.5123 0 1005400 -403.5123 -403.5123 -1.2530966e-08 -1.0579401e-08 -1.9932743e-08 -7.0807547e-09 -403.5123 0 1005422 -403.5123 -403.5123 1.5843125e-08 8.6556166e-09 -2.2057528e-09 4.1079511e-08 -403.5123 0 Loop time of 17.9764 on 1 procs for 895 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.512274823 -403.512299508 -403.512299508 Force two-norm initial, final = 0.0636989 3.94616e-11 Force max component initial, final = 0.0515155 3.51696e-11 Final line search alpha, max atom move = 1 3.51696e-11 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.384 | 16.384 | 16.384 | 0.0 | 91.14 Neigh | 0.10258 | 0.10258 | 0.10258 | 0.0 | 0.57 Comm | 0.40969 | 0.40969 | 0.40969 | 0.0 | 2.28 Output | 0.00044632 | 0.00044632 | 0.00044632 | 0.0 | 0.00 Modify | 0.018305 | 0.018305 | 0.018305 | 0.0 | 0.10 Other | | 1.062 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43252 ave 43252 max 43252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43252 Ave neighs/atom = 372.862 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 : 1005422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005422 -403.54513 -403.54513 -73.0139 129.31629 -1.3436516 -347.01434 -403.54513 0 1005500 -403.54543 -403.54543 -2.5545423 3.3456706 -5.6308208 -5.3784767 -403.54543 0 1005600 -403.54544 -403.54544 6.1765434 4.9657397 4.8482558 8.7156346 -403.54544 0 1005700 -403.54544 -403.54544 -1.5937429 -0.59763128 -1.900127 -2.2834704 -403.54544 0 1005800 -403.54544 -403.54544 -1.7449471 -0.64513785 -4.0085061 -0.58119719 -403.54544 0 1005900 -403.54544 -403.54544 0.2422722 0.291049 0.33966781 0.096099796 -403.54544 0 1005992 -403.54544 -403.54544 -0.035572373 -0.082857343 -0.10983525 0.085975468 -403.54544 0 Loop time of 12.0674 on 1 procs for 570 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.545130565 -403.545439149 -403.545439149 Force two-norm initial, final = 0.329797 0.000142316 Force max component initial, final = 0.297087 9.40279e-05 Final line search alpha, max atom move = 1 9.40279e-05 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.353 | 10.353 | 10.353 | 0.0 | 85.79 Neigh | 0.58634 | 0.58634 | 0.58634 | 0.0 | 4.86 Comm | 0.27611 | 0.27611 | 0.27611 | 0.0 | 2.29 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.00 Modify | 0.0012746 | 0.0012746 | 0.0012746 | 0.0 | 0.01 Other | | 0.8508 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43280 ave 43280 max 43280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43280 Ave neighs/atom = 373.103 Neighbor list builds = 78 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1005992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1005992 -403.60468 -403.60468 -129.85366 210.87632 24.663681 -625.10097 -403.60468 0 1006000 -403.60534 -403.60534 -29.301964 -88.131482 -12.105886 12.331476 -403.60534 0 1006100 -403.60563 -403.60563 11.692566 14.575478 19.081569 1.4206529 -403.60563 0 1006200 -403.60564 -403.60564 -0.69572468 -0.35513661 -2.130142 0.39810454 -403.60564 0 1006300 -403.60564 -403.60564 2.0092134 -0.55771048 2.0617218 4.5236289 -403.60564 0 1006400 -403.60564 -403.60564 0.2425291 0.1523376 0.051635396 0.52361431 -403.60564 0 1006500 -403.60564 -403.60564 0.082937495 0.06918789 0.044704807 0.13491979 -403.60564 0 1006600 -403.60564 -403.60564 -0.0079324878 -0.014674547 -0.051111071 0.041988155 -403.60564 0 1006603 -403.60564 -403.60564 -0.0093586271 -0.0436421 -0.023068044 0.038634263 -403.60564 0 Loop time of 13.3573 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 = -403.604682069 -403.60564228 -403.60564228 Force two-norm initial, final = 0.587395 6.45331e-05 Force max component initial, final = 0.535123 3.73525e-05 Final line search alpha, max atom move = 1 3.73525e-05 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.132 | 11.132 | 11.132 | 0.0 | 83.34 Neigh | 1.0829 | 1.0829 | 1.0829 | 0.0 | 8.11 Comm | 0.28427 | 0.28427 | 0.28427 | 0.0 | 2.13 Output | 0.00038028 | 0.00038028 | 0.00038028 | 0.0 | 0.00 Modify | 0.0014205 | 0.0014205 | 0.0014205 | 0.0 | 0.01 Other | | 0.8565 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7442 ave 7442 max 7442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43280 ave 43280 max 43280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43280 Ave neighs/atom = 373.103 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 : 1006603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1006603 -403.68995 -403.68995 -170.65716 312.86162 45.233368 -870.06648 -403.68995 0 1006700 -403.69185 -403.69185 -6.0438963 18.120878 -11.793419 -24.459148 -403.69185 0 1006800 -403.69187 -403.69187 -1.24221 -4.9084595 2.6382342 -1.4564048 -403.69187 0 1006900 -403.69187 -403.69187 -0.24358523 -2.1995239 -2.1336676 3.6024358 -403.69187 0 1007000 -403.69187 -403.69187 -1.3638887 -3.2537304 -2.0830419 1.2451061 -403.69187 0 1007100 -403.69187 -403.69187 -0.25723189 0.094916726 0.1027957 -0.9694081 -403.69187 0 1007200 -403.69187 -403.69187 -0.25995046 -0.016022834 0.051963119 -0.81579167 -403.69187 0 1007300 -403.69187 -403.69187 -0.16452207 -0.016973191 -0.002333818 -0.4742592 -403.69187 0 1007400 -403.69187 -403.69187 0.056410917 0.070268148 0.091366269 0.007598335 -403.69187 0 1007500 -403.69187 -403.69187 -0.0066310401 -0.004968599 -0.027337456 0.012412935 -403.69187 0 1007600 -403.69187 -403.69187 0.000257606 0.00055262481 0.00078558095 -0.00056538777 -403.69187 0 1007693 -403.69187 -403.69187 0.00041217777 0.00052366956 0.00028203325 0.00043083051 -403.69187 0 Loop time of 22.6582 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 = -403.689953284 -403.691872215 -403.691872215 Force two-norm initial, final = 0.824118 6.30945e-07 Force max component initial, final = 0.744729 4.48102e-07 Final line search alpha, max atom move = 1 4.48102e-07 Iterations, force evaluations = 1090 2180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.098 | 20.098 | 20.098 | 0.0 | 88.70 Neigh | 0.6358 | 0.6358 | 0.6358 | 0.0 | 2.81 Comm | 0.45131 | 0.45131 | 0.45131 | 0.0 | 1.99 Output | 0.00049114 | 0.00049114 | 0.00049114 | 0.0 | 0.00 Modify | 0.022883 | 0.022883 | 0.022883 | 0.0 | 0.10 Other | | 1.45 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7441 ave 7441 max 7441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43276 ave 43276 max 43276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43276 Ave neighs/atom = 373.069 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 : 1007693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1007693 -403.79962 -403.79962 -222.69731 381.43911 65.590123 -1115.1212 -403.79962 0 1007700 -403.80177 -403.80177 81.534014 95.562013 -2.0678138 151.10784 -403.80177 0 1007800 -403.80278 -403.80278 12.03375 8.128021 20.980411 6.9928175 -403.80278 0 1007900 -403.80279 -403.80279 -4.3812801 -2.9381721 -10.143255 -0.062413672 -403.80279 0 1008000 -403.8028 -403.8028 1.0370125 4.3975051 0.33922677 -1.6256945 -403.8028 0 1008100 -403.8028 -403.8028 0.29686281 -1.5218599 0.96024702 1.4522013 -403.8028 0 1008200 -403.8028 -403.8028 0.03327111 0.23352939 0.3119109 -0.44562696 -403.8028 0 1008300 -403.8028 -403.8028 -0.02644166 -0.026358828 -0.018303557 -0.034662596 -403.8028 0 1008400 -403.8028 -403.8028 -0.0040492576 -0.0040413868 -0.0040516294 -0.0040547565 -403.8028 0 1008500 -403.8028 -403.8028 0.00012175799 0.00019544124 4.5133627e-05 0.00012469911 -403.8028 0 1008582 -403.8028 -403.8028 2.2704697e-06 -2.7193384e-07 5.0210649e-06 2.0622779e-06 -403.8028 0 Loop time of 18.6619 on 1 procs for 889 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.799615458 -403.802797141 -403.802797141 Force two-norm initial, final = 1.05081 4.66198e-09 Force max component initial, final = 0.954314 4.29625e-09 Final line search alpha, max atom move = 1 4.29625e-09 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.095 | 16.095 | 16.095 | 0.0 | 86.24 Neigh | 0.86223 | 0.86223 | 0.86223 | 0.0 | 4.62 Comm | 0.45853 | 0.45853 | 0.45853 | 0.0 | 2.46 Output | 0.020833 | 0.020833 | 0.020833 | 0.0 | 0.11 Modify | 0.022381 | 0.022381 | 0.022381 | 0.0 | 0.12 Other | | 1.203 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7440 ave 7440 max 7440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43264 ave 43264 max 43264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43264 Ave neighs/atom = 372.966 Neighbor list builds = 92 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 : 1008582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1008582 -403.93208 -403.93208 -255.1292 453.71243 92.317569 -1311.4176 -403.93208 0 1008600 -403.93586 -403.93586 211.41106 84.740791 276.46348 273.0289 -403.93586 0 1008700 -403.93653 -403.93653 35.974232 30.750296 34.195367 42.977032 -403.93653 0 1008800 -403.9366 -403.9366 -6.3383981 -3.5270717 -8.3235621 -7.1645605 -403.9366 0 1008900 -403.93661 -403.93661 -4.0816672 -6.8209838 -1.9383479 -3.4856698 -403.93661 0 1009000 -403.93661 -403.93661 -2.7575838 -2.3287426 -4.3549435 -1.5890651 -403.93661 0 1009100 -403.93661 -403.93661 0.77270702 0.48105335 0.74570727 1.0913604 -403.93661 0 1009200 -403.93661 -403.93661 0.0035280127 -0.015331504 -0.040989093 0.066904635 -403.93661 0 1009300 -403.93661 -403.93661 0.062153917 0.098923428 0.098965606 -0.011427282 -403.93661 0 1009400 -403.93661 -403.93661 5.252129e-05 0.00011132635 5.9071856e-05 -1.2834339e-05 -403.93661 0 1009444 -403.93661 -403.93661 -3.7894862e-08 1.9813769e-07 -1.515308e-07 -1.6029149e-07 -403.93661 0 Loop time of 19.1251 on 1 procs for 862 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.932075975 -403.936614579 -403.936614579 Force two-norm initial, final = 1.23895 8.44382e-10 Force max component initial, final = 1.12205 1.69451e-10 Final line search alpha, max atom move = 1 1.69451e-10 Iterations, force evaluations = 862 1724 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.861 | 15.861 | 15.861 | 0.0 | 82.93 Neigh | 1.593 | 1.593 | 1.593 | 0.0 | 8.33 Comm | 0.68549 | 0.68549 | 0.68549 | 0.0 | 3.58 Output | 0.00044942 | 0.00044942 | 0.00044942 | 0.0 | 0.00 Modify | 0.0019689 | 0.0019689 | 0.0019689 | 0.0 | 0.01 Other | | 0.9837 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7421 ave 7421 max 7421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43244 ave 43244 max 43244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43244 Ave neighs/atom = 372.793 Neighbor list builds = 204 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 : 1009444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1009444 -404.08479 -404.08479 -309.61011 459.47577 120.73209 -1509.0382 -404.08479 0 1009500 -404.09048 -404.09048 -84.722446 -85.393881 -68.161519 -100.61194 -404.09048 0 1009600 -404.0908 -404.0908 17.91958 28.715427 -2.3137028 27.357015 -404.0908 0 1009700 -404.09082 -404.09082 -2.1684065 -2.6996681 -3.9403558 0.13480457 -404.09082 0 1009800 -404.09082 -404.09082 -0.4139624 -2.1946301 1.4119581 -0.4592152 -404.09082 0 1009900 -404.09082 -404.09082 -1.4846466 -1.1207013 -4.8994832 1.5662446 -404.09082 0 1010000 -404.09083 -404.09083 -0.27908198 -0.39806328 0.68584375 -1.1250264 -404.09083 0 1010100 -404.09083 -404.09083 -0.06645132 -0.027692334 -0.4063653 0.23470368 -404.09083 0 1010200 -404.09083 -404.09083 0.12771326 0.17257014 0.10696093 0.10360871 -404.09083 0 1010300 -404.09083 -404.09083 0.0048952482 0.0033588413 0.013150236 -0.0018233328 -404.09083 0 1010400 -404.09083 -404.09083 3.9086412e-05 6.1047383e-05 5.3667454e-05 2.5443984e-06 -404.09083 0 1010500 -404.09083 -404.09083 3.4287469e-08 3.4074654e-08 4.1510017e-08 2.7277736e-08 -404.09083 0 1010600 -404.09083 -404.09083 -1.9323794e-10 1.669734e-08 -1.7627119e-08 3.500661e-10 -404.09083 0 1010603 -404.09083 -404.09083 1.8203725e-09 1.8175142e-09 -2.4664839e-08 2.8308442e-08 -404.09083 0 Loop time of 24.2882 on 1 procs for 1159 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.084785426 -404.090825548 -404.090825548 Force two-norm initial, final = 1.40949 3.27556e-11 Force max component initial, final = 1.29079 2.42178e-11 Final line search alpha, max atom move = 1 2.42178e-11 Iterations, force evaluations = 1159 2318 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.94 | 20.94 | 20.94 | 0.0 | 86.21 Neigh | 1.0101 | 1.0101 | 1.0101 | 0.0 | 4.16 Comm | 0.69153 | 0.69153 | 0.69153 | 0.0 | 2.85 Output | 0.00062013 | 0.00062013 | 0.00062013 | 0.0 | 0.00 Modify | 0.023043 | 0.023043 | 0.023043 | 0.0 | 0.09 Other | | 1.623 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7403 ave 7403 max 7403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43232 ave 43232 max 43232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43232 Ave neighs/atom = 372.69 Neighbor list builds = 123 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 : 1010603 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1010603 -404.2542 -404.2542 -334.51991 462.27431 155.81985 -1621.6539 -404.2542 0 1010700 -404.26126 -404.26126 -56.970022 -80.978684 -60.531141 -29.40024 -404.26126 0 1010800 -404.26144 -404.26144 -18.01067 -23.075306 -15.209481 -15.747223 -404.26144 0 1010900 -404.26146 -404.26146 -3.4969458 -3.0977219 -1.8214279 -5.5716875 -404.26146 0 1011000 -404.26146 -404.26146 1.2756139 2.9420745 -0.37098755 1.2557547 -404.26146 0 1011100 -404.26146 -404.26146 -0.11232782 -1.3880802 -1.1848221 2.2359188 -404.26146 0 1011200 -404.26146 -404.26146 -0.30764667 -0.41931893 -0.71011065 0.20648957 -404.26146 0 1011300 -404.26146 -404.26146 -0.4113515 -0.57823887 -0.56700359 -0.088812037 -404.26146 0 1011400 -404.26146 -404.26146 -0.003319711 0.064695887 0.036931794 -0.11158681 -404.26146 0 1011500 -404.26146 -404.26146 -0.37461029 -0.19580542 -0.18962435 -0.73840111 -404.26146 0 1011600 -404.26146 -404.26146 0.029557379 -0.0057777574 -0.0094400953 0.10388999 -404.26146 0 1011700 -404.26146 -404.26146 0.01861524 0.055077683 0.0034784685 -0.0027104313 -404.26146 0 1011800 -404.26146 -404.26146 -7.8579333e-05 -6.0053849e-05 0.0010514878 -0.0012271719 -404.26146 0 1011900 -404.26146 -404.26146 -0.00014546743 -0.00047175678 -3.7224648e-05 7.2579127e-05 -404.26146 0 1012000 -404.26146 -404.26146 0.00025877844 0.00015563632 0.00022763594 0.00039306305 -404.26146 0 1012055 -404.26146 -404.26146 -1.3940769e-05 2.8280195e-05 2.8816357e-05 -9.891886e-05 -404.26146 0 Loop time of 31.4816 on 1 procs for 1452 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.254198556 -404.261464456 -404.261464456 Force two-norm initial, final = 1.51102 9.16931e-08 Force max component initial, final = 1.3867 8.46018e-08 Final line search alpha, max atom move = 1 8.46018e-08 Iterations, force evaluations = 1452 2904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.622 | 26.622 | 26.622 | 0.0 | 84.56 Neigh | 2.0674 | 2.0674 | 2.0674 | 0.0 | 6.57 Comm | 0.86961 | 0.86961 | 0.86961 | 0.0 | 2.76 Output | 0.00072145 | 0.00072145 | 0.00072145 | 0.0 | 0.00 Modify | 0.0033014 | 0.0033014 | 0.0033014 | 0.0 | 0.01 Other | | 1.919 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7403 ave 7403 max 7403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43252 ave 43252 max 43252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43252 Ave neighs/atom = 372.862 Neighbor list builds = 257 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 : 1012055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1012055 -404.4348 -404.4348 -341.90532 454.49633 203.13819 -1683.3505 -404.4348 0 1012100 -404.44234 -404.44234 85.58816 64.850601 59.926316 131.98756 -404.44234 0 1012200 -404.44282 -404.44282 -47.513781 -10.267703 -27.51602 -104.75762 -404.44282 0 1012300 -404.44291 -404.44291 5.8372324 3.3740913 0.43938381 13.698222 -404.44291 0 1012400 -404.44292 -404.44292 -0.3256835 -1.9537109 -0.77259315 1.7492535 -404.44292 0 1012500 -404.44292 -404.44292 -0.34163348 1.2619675 0.48737681 -2.7742448 -404.44292 0 1012600 -404.44292 -404.44292 1.9270083 2.2233243 2.8317498 0.72595074 -404.44292 0 1012700 -404.44292 -404.44292 0.04500734 -0.63781143 -0.51617992 1.2890134 -404.44292 0 1012800 -404.44292 -404.44292 0.024302431 0.38834564 -0.30873852 -0.0066998294 -404.44292 0 1012900 -404.44292 -404.44292 0.027775637 0.064334727 0.068087977 -0.049095792 -404.44292 0 1013000 -404.44292 -404.44292 0.078751061 -0.011596319 -0.027323564 0.27517307 -404.44292 0 1013100 -404.44292 -404.44292 0.0045775041 0.0033826986 0.026265161 -0.015915347 -404.44292 0 1013200 -404.44292 -404.44292 -0.0055774819 0.0070710852 0.0088701423 -0.032673673 -404.44292 0 1013300 -404.44292 -404.44292 0.0039200905 -0.0021435225 0.0033445155 0.010559279 -404.44292 0 1013400 -404.44292 -404.44292 -0.00012189387 -0.00014171521 -0.00067329073 0.00044932434 -404.44292 0 1013430 -404.44292 -404.44292 -0.00070820881 -0.00062349215 -0.00086051994 -0.00064061435 -404.44292 0 Loop time of 30.0022 on 1 procs for 1375 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.434797499 -404.442918046 -404.442918046 Force two-norm initial, final = 1.56793 1.54931e-06 Force max component initial, final = 1.43897 7.35357e-07 Final line search alpha, max atom move = 1 7.35357e-07 Iterations, force evaluations = 1375 2750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.329 | 25.329 | 25.329 | 0.0 | 84.42 Neigh | 2.1034 | 2.1034 | 2.1034 | 0.0 | 7.01 Comm | 0.88065 | 0.88065 | 0.88065 | 0.0 | 2.94 Output | 0.00068569 | 0.00068569 | 0.00068569 | 0.0 | 0.00 Modify | 0.023555 | 0.023555 | 0.023555 | 0.0 | 0.08 Other | | 1.665 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7412 ave 7412 max 7412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43292 ave 43292 max 43292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43292 Ave neighs/atom = 373.207 Neighbor list builds = 260 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 : 1013430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1013430 -404.61963 -404.61963 -344.95819 405.88317 257.44049 -1698.1982 -404.61963 0 1013500 -404.62786 -404.62786 2.8436013 27.508209 -2.0843456 -16.89306 -404.62786 0 1013600 -404.62808 -404.62808 6.752755 21.672054 -9.6515131 8.2377244 -404.62808 0 1013700 -404.62808 -404.62808 -0.60014529 0.36846045 -0.4377636 -1.7311327 -404.62808 0 1013800 -404.62809 -404.62809 0.42791684 0.73259981 1.1094028 -0.55825205 -404.62809 0 1013900 -404.62809 -404.62809 0.87151066 0.6730301 0.90472641 1.0367755 -404.62809 0 1014000 -404.62809 -404.62809 -0.13178931 -0.02934225 0.30068425 -0.66670994 -404.62809 0 1014100 -404.62809 -404.62809 0.037524164 0.034327429 0.03463857 0.043606491 -404.62809 0 1014200 -404.62809 -404.62809 -1.7485519e-07 7.5695839e-08 -4.086477e-07 -1.9161373e-07 -404.62809 0 1014300 -404.62809 -404.62809 -8.9163398e-09 -1.9384359e-08 -3.8042831e-09 -3.5603772e-09 -404.62809 0 1014364 -404.62809 -404.62809 -2.6287534e-09 3.1121388e-08 -2.9173388e-08 -9.8342603e-09 -404.62809 0 Loop time of 19.7918 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 = -404.619629064 -404.628085722 -404.628085722 Force two-norm initial, final = 1.57701 3.90232e-11 Force max component initial, final = 1.45115 2.6579e-11 Final line search alpha, max atom move = 1 2.6579e-11 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.71 | 16.71 | 16.71 | 0.0 | 84.43 Neigh | 1.0097 | 1.0097 | 1.0097 | 0.0 | 5.10 Comm | 0.43478 | 0.43478 | 0.43478 | 0.0 | 2.20 Output | 0.00043297 | 0.00043297 | 0.00043297 | 0.0 | 0.00 Modify | 0.022573 | 0.022573 | 0.022573 | 0.0 | 0.11 Other | | 1.614 | | | 8.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7394 ave 7394 max 7394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43344 ave 43344 max 43344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43344 Ave neighs/atom = 373.655 Neighbor list builds = 102 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1014364 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1014364 -404.80077 -404.80077 -328.2075 318.84438 322.16176 -1625.6286 -404.80077 0 1014400 -404.80822 -404.80822 93.724074 174.98934 -47.466236 153.64912 -404.80822 0 1014500 -404.80876 -404.80876 9.8209537 7.1632171 7.3202908 14.979353 -404.80876 0 1014600 -404.80877 -404.80877 -2.0948557 -6.9267028 -1.5423904 2.184526 -404.80877 0 1014700 -404.80877 -404.80877 0.28924357 -0.7402004 -3.2308809 4.838812 -404.80877 0 1014800 -404.80877 -404.80877 0.75568012 3.946282 -2.02987 0.35062827 -404.80877 0 1014900 -404.80877 -404.80877 0.25366679 0.3671913 0.29997097 0.093838104 -404.80877 0 1015000 -404.80877 -404.80877 -0.035118618 -0.012835292 -0.020977199 -0.071543363 -404.80877 0 1015100 -404.80877 -404.80877 -0.00014909778 -0.00024515904 -0.00010731347 -9.4820827e-05 -404.80877 0 1015200 -404.80877 -404.80877 2.3730247e-06 3.9775489e-06 1.139058e-06 2.0024673e-06 -404.80877 0 1015300 -404.80877 -404.80877 -3.4979807e-09 -5.0698725e-09 -9.5458512e-09 4.1217815e-09 -404.80877 0 1015400 -404.80877 -404.80877 -6.0657318e-09 -7.4386382e-09 -6.517424e-09 -4.2411331e-09 -404.80877 0 1015410 -404.80877 -404.80877 -1.4414888e-09 -1.6013192e-09 -3.3086876e-09 5.8554048e-10 -404.80877 0 Loop time of 21.9797 on 1 procs for 1046 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.800766551 -404.808771043 -404.808771043 Force two-norm initial, final = 1.50929 3.5587e-12 Force max component initial, final = 1.38869 2.82547e-12 Final line search alpha, max atom move = 1 2.82547e-12 Iterations, force evaluations = 1046 2092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.93 | 18.93 | 18.93 | 0.0 | 86.12 Neigh | 0.78459 | 0.78459 | 0.78459 | 0.0 | 3.57 Comm | 0.67118 | 0.67118 | 0.67118 | 0.0 | 3.05 Output | 0.00054669 | 0.00054669 | 0.00054669 | 0.0 | 0.00 Modify | 0.0023837 | 0.0023837 | 0.0023837 | 0.0 | 0.01 Other | | 1.591 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7395 ave 7395 max 7395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43404 ave 43404 max 43404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43404 Ave neighs/atom = 374.172 Neighbor list builds = 90 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1015410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1015410 -404.96868 -404.96868 -313.69561 158.77667 389.67181 -1489.5353 -404.96868 0 1015500 -404.97549 -404.97549 -9.1179048 -5.8221502 -20.658085 -0.87347911 -404.97549 0 1015600 -404.97554 -404.97554 1.1464769 2.9257262 5.657545 -5.1438405 -404.97554 0 1015700 -404.97554 -404.97554 4.0575375 1.3166478 9.6044747 1.25149 -404.97554 0 1015800 -404.97555 -404.97555 0.1664814 0.27041464 0.24999448 -0.020964936 -404.97555 0 1015900 -404.97555 -404.97555 -0.048623136 -0.092927497 -0.11546842 0.062526505 -404.97555 0 1016000 -404.97555 -404.97555 -0.040381011 -0.0271312 -0.061674727 -0.032337105 -404.97555 0 1016100 -404.97555 -404.97555 0.0080797326 0.0098400294 7.5116498e-05 0.014324052 -404.97555 0 1016200 -404.97555 -404.97555 -2.5581957e-07 -2.7416877e-05 1.291761e-05 1.3731808e-05 -404.97555 0 1016300 -404.97555 -404.97555 2.3804431e-09 -3.131954e-08 4.2308738e-09 3.4229995e-08 -404.97555 0 1016400 -404.97555 -404.97555 -3.0570062e-09 1.5578249e-09 -8.0009002e-09 -2.7279432e-09 -404.97555 0 Loop time of 21.1051 on 1 procs for 990 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.968683733 -404.975545484 -404.975545484 Force two-norm initial, final = 1.38429 7.52935e-12 Force max component initial, final = 1.27206 6.83014e-12 Final line search alpha, max atom move = 1 6.83014e-12 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.792 | 17.792 | 17.792 | 0.0 | 84.30 Neigh | 0.94076 | 0.94076 | 0.94076 | 0.0 | 4.46 Comm | 0.77157 | 0.77157 | 0.77157 | 0.0 | 3.66 Output | 0.00045586 | 0.00045586 | 0.00045586 | 0.0 | 0.00 Modify | 0.043015 | 0.043015 | 0.043015 | 0.0 | 0.20 Other | | 1.557 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7396 ave 7396 max 7396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43384 ave 43384 max 43384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43384 Ave neighs/atom = 374 Neighbor list builds = 120 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1016400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1016400 -405.11362 -405.11362 -270.43763 -24.624974 464.50562 -1251.1935 -405.11362 0 1016500 -405.11862 -405.11862 13.57639 17.767379 12.754653 10.207138 -405.11862 0 1016600 -405.11869 -405.11869 0.85809556 1.6956784 -12.060518 12.939126 -405.11869 0 1016700 -405.11869 -405.11869 -0.29699744 1.2667913 -4.4191853 2.2614018 -405.11869 0 1016800 -405.11869 -405.11869 -2.2109622 -1.9848487 -3.293007 -1.355031 -405.11869 0 1016900 -405.11869 -405.11869 -0.20525751 -0.69367231 -0.073875216 0.15177499 -405.11869 0 1017000 -405.11869 -405.11869 -0.00098399664 -0.031136804 -0.06492551 0.093110324 -405.11869 0 1017100 -405.11869 -405.11869 0.31040065 0.06198649 0.34190881 0.52730666 -405.11869 0 1017200 -405.11869 -405.11869 0.0015293709 0.0032237428 0.0023284166 -0.00096404662 -405.11869 0 1017300 -405.11869 -405.11869 6.6597231e-06 4.5497625e-06 6.4911821e-06 8.9382248e-06 -405.11869 0 1017400 -405.11869 -405.11869 1.2001917e-08 1.4450933e-07 1.2828442e-07 -2.36788e-07 -405.11869 0 1017450 -405.11869 -405.11869 1.1333192e-07 2.7774941e-07 5.251199e-08 9.734374e-09 -405.11869 0 Loop time of 22.304 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 = -405.113624091 -405.118693623 -405.118693623 Force two-norm initial, final = 1.19301 2.42378e-10 Force max component initial, final = 1.06823 2.37069e-10 Final line search alpha, max atom move = 1 2.37069e-10 Iterations, force evaluations = 1050 2100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.748 | 19.748 | 19.748 | 0.0 | 88.54 Neigh | 0.91895 | 0.91895 | 0.91895 | 0.0 | 4.12 Comm | 0.47439 | 0.47439 | 0.47439 | 0.0 | 2.13 Output | 0.00051641 | 0.00051641 | 0.00051641 | 0.0 | 0.00 Modify | 0.022935 | 0.022935 | 0.022935 | 0.0 | 0.10 Other | | 1.139 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7397 ave 7397 max 7397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43392 ave 43392 max 43392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43392 Ave neighs/atom = 374.069 Neighbor list builds = 113 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 : 1017450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1017450 -405.22664 -405.22664 -190.36683 -185.30197 540.06944 -925.86797 -405.22664 0 1017500 -405.22954 -405.22954 7.9678136 3.3859053 2.2311819 18.286354 -405.22954 0 1017600 -405.22971 -405.22971 3.8590972 2.021398 -1.8050592 11.360953 -405.22971 0 1017700 -405.22971 -405.22971 -3.4501574 -7.1354245 -6.9774122 3.7623643 -405.22971 0 1017800 -405.22972 -405.22972 1.8389091 1.4919304 1.4376966 2.5871004 -405.22972 0 1017900 -405.22972 -405.22972 0.34310187 0.94849424 0.44543116 -0.36461979 -405.22972 0 1018000 -405.22972 -405.22972 -0.074259561 -0.11403172 -0.01259372 -0.096153239 -405.22972 0 1018100 -405.22972 -405.22972 -0.7513847 -0.75143947 -0.10376237 -1.3989523 -405.22972 0 1018200 -405.22972 -405.22972 -0.35336283 -0.18374512 -0.62703997 -0.24930341 -405.22972 0 1018300 -405.22972 -405.22972 -0.1663653 -0.17030062 -0.20664164 -0.12215364 -405.22972 0 1018400 -405.22972 -405.22972 -0.021271733 -0.17031355 0.0085431698 0.097955186 -405.22972 0 1018500 -405.22972 -405.22972 0.0066479145 0.023715295 -0.010910626 0.0071390744 -405.22972 0 1018600 -405.22972 -405.22972 2.9749146e-05 0.0046599041 -0.00071049165 -0.003860165 -405.22972 0 1018700 -405.22972 -405.22972 -4.0863025e-06 -4.0193695e-06 -3.1215948e-06 -5.1179432e-06 -405.22972 0 1018800 -405.22972 -405.22972 1.4932588e-08 1.5259054e-08 2.1388578e-08 8.1501331e-09 -405.22972 0 1018900 -405.22972 -405.22972 -8.5985094e-09 -1.5428278e-08 -9.6044413e-09 -7.6280867e-10 -405.22972 0 1018951 -405.22972 -405.22972 -5.2411081e-10 -3.3558104e-10 3.6753464e-09 -4.9120978e-09 -405.22972 0 Loop time of 31.263 on 1 procs for 1501 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.226639899 -405.229715949 -405.229715949 Force two-norm initial, final = 0.968032 5.66916e-12 Force max component initial, final = 0.790297 4.19365e-12 Final line search alpha, max atom move = 1 4.19365e-12 Iterations, force evaluations = 1501 3002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.892 | 27.892 | 27.892 | 0.0 | 89.22 Neigh | 0.76782 | 0.76782 | 0.76782 | 0.0 | 2.46 Comm | 0.68923 | 0.68923 | 0.68923 | 0.0 | 2.20 Output | 0.0007267 | 0.0007267 | 0.0007267 | 0.0 | 0.00 Modify | 0.019748 | 0.019748 | 0.019748 | 0.0 | 0.06 Other | | 1.893 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7388 ave 7388 max 7388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43376 ave 43376 max 43376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43376 Ave neighs/atom = 373.931 Neighbor list builds = 92 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1018951 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1018951 -405.30193 -405.30193 -131.47488 -370.15483 594.87387 -619.1437 -405.30193 0 1019000 -405.30335 -405.30335 10.320378 14.039679 6.0997069 10.821749 -405.30335 0 1019100 -405.30341 -405.30341 2.6243833 5.3108455 2.2289143 0.33339022 -405.30341 0 1019200 -405.30341 -405.30341 1.5809278 2.6241957 1.9270168 0.1915708 -405.30341 0 1019300 -405.30341 -405.30341 -0.13471554 0.73093248 -0.81178042 -0.32329869 -405.30341 0 1019400 -405.30341 -405.30341 -0.12778897 -0.20285016 -0.0043993655 -0.17611739 -405.30341 0 1019500 -405.30341 -405.30341 -0.0038517686 -0.18593751 0.015907601 0.15847461 -405.30341 0 1019600 -405.30341 -405.30341 -0.040501745 -0.04709816 -0.06258469 -0.011822384 -405.30341 0 1019700 -405.30341 -405.30341 0.00011921497 -0.0018876771 -0.0020079926 0.0042533147 -405.30341 0 1019800 -405.30341 -405.30341 -1.1239806e-07 -4.6457461e-07 -1.6094601e-06 1.7368405e-06 -405.30341 0 1019852 -405.30341 -405.30341 -6.0534472e-08 -4.8910671e-08 -7.2407176e-08 -6.028557e-08 -405.30341 0 Loop time of 18.6928 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 = -405.30193406 -405.303412649 -405.303412649 Force two-norm initial, final = 0.819018 1.28022e-10 Force max component initial, final = 0.5284 6.17692e-11 Final line search alpha, max atom move = 1 6.17692e-11 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.816 | 16.816 | 16.816 | 0.0 | 89.96 Neigh | 0.44127 | 0.44127 | 0.44127 | 0.0 | 2.36 Comm | 0.35369 | 0.35369 | 0.35369 | 0.0 | 1.89 Output | 0.00044036 | 0.00044036 | 0.00044036 | 0.0 | 0.00 Modify | 0.0021522 | 0.0021522 | 0.0021522 | 0.0 | 0.01 Other | | 1.079 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7378 ave 7378 max 7378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43349 ave 43349 max 43349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43349 Ave neighs/atom = 373.698 Neighbor list builds = 56 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1019852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1019852 -405.33858 -405.33858 -62.014772 -514.32751 632.11859 -303.8354 -405.33858 0 1019900 -405.33911 -405.33911 9.5485925 -3.0339416 24.877957 6.8017617 -405.33911 0 1020000 -405.33912 -405.33912 -3.9670714 -2.5156613 -2.7724068 -6.613146 -405.33912 0 1020100 -405.33912 -405.33912 0.40185141 -2.9786969 -2.1631746 6.3474258 -405.33912 0 1020200 -405.33913 -405.33913 -0.68791938 -1.0473189 -0.097849391 -0.91858984 -405.33913 0 1020300 -405.33913 -405.33913 0.024154046 0.004317828 0.0082295876 0.059914723 -405.33913 0 1020400 -405.33913 -405.33913 0.0062610587 0.0085208805 -0.011813049 0.022075345 -405.33913 0 1020403 -405.33913 -405.33913 -0.022569762 -0.042054765 -0.012803567 -0.012850954 -405.33913 0 Loop time of 11.4769 on 1 procs for 551 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.338579845 -405.339125103 -405.339125103 Force two-norm initial, final = 0.747912 4.47591e-05 Force max component initial, final = 0.539415 3.59007e-05 Final line search alpha, max atom move = 1 3.59007e-05 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8124 | 9.8124 | 9.8124 | 0.0 | 85.50 Neigh | 0.39519 | 0.39519 | 0.39519 | 0.0 | 3.44 Comm | 0.39649 | 0.39649 | 0.39649 | 0.0 | 3.45 Output | 0.00028491 | 0.00028491 | 0.00028491 | 0.0 | 0.00 Modify | 0.0012338 | 0.0012338 | 0.0012338 | 0.0 | 0.01 Other | | 0.8712 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7397 ave 7397 max 7397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43316 ave 43316 max 43316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43316 Ave neighs/atom = 373.414 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 : 1020403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1020403 -405.3405 -405.3405 6.5270069 -616.08811 645.36702 -9.697889 -405.3405 0 1020500 -405.3407 -405.3407 -0.34410564 -0.30015996 -0.41102855 -0.3211284 -405.3407 0 1020600 -405.3407 -405.3407 -0.019231773 -0.033604617 -0.019536079 -0.0045546221 -405.3407 0 1020700 -405.3407 -405.3407 0.0044933952 -0.00074301886 0.0046884823 0.0095347222 -405.3407 0 1020800 -405.3407 -405.3407 0.0001772017 0.0005254603 -0.00049788317 0.00050402795 -405.3407 0 1020900 -405.3407 -405.3407 -1.7910484e-08 -2.5863899e-08 1.004713e-08 -3.7914684e-08 -405.3407 0 1021000 -405.3407 -405.3407 7.6765253e-09 3.760408e-09 2.4233126e-08 -4.9639578e-09 -405.3407 0 1021009 -405.3407 -405.3407 -4.8947221e-09 1.5573046e-08 -1.7526917e-08 -1.2730295e-08 -405.3407 0 Loop time of 12.1994 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 = -405.340500159 -405.340703225 -405.340703225 Force two-norm initial, final = 0.761777 2.37322e-11 Force max component initial, final = 0.550757 1.49522e-11 Final line search alpha, max atom move = 1 1.49522e-11 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.022 | 11.022 | 11.022 | 0.0 | 90.35 Neigh | 0.046578 | 0.046578 | 0.046578 | 0.0 | 0.38 Comm | 0.41338 | 0.41338 | 0.41338 | 0.0 | 3.39 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.00 Modify | 0.0013955 | 0.0013955 | 0.0013955 | 0.0 | 0.01 Other | | 0.7157 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7397 ave 7397 max 7397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43311 ave 43311 max 43311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43311 Ave neighs/atom = 373.371 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 : 1021009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021009 -405.31456 -405.31456 45.490743 -723.13546 632.80386 226.80383 -405.31456 0 1021100 -405.31494 -405.31494 3.4173255 1.1954808 10.128259 -1.0717629 -405.31494 0 1021200 -405.31495 -405.31495 -0.49829242 -3.0117364 -0.59105494 2.1079141 -405.31495 0 1021300 -405.31495 -405.31495 0.26053311 0.39095439 0.43567612 -0.045031174 -405.31495 0 1021400 -405.31495 -405.31495 0.1629569 0.4009493 0.23176983 -0.14384841 -405.31495 0 1021500 -405.31495 -405.31495 0.013899728 0.048880107 -0.036421669 0.029240745 -405.31495 0 1021543 -405.31495 -405.31495 -0.0090253412 0.0032721159 -0.035478744 0.0051306045 -405.31495 0 Loop time of 11.0514 on 1 procs for 534 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.314555519 -405.314946127 -405.314946127 Force two-norm initial, final = 0.845273 3.29671e-05 Force max component initial, final = 0.617125 3.02682e-05 Final line search alpha, max atom move = 1 3.02682e-05 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.721 | 9.721 | 9.721 | 0.0 | 87.96 Neigh | 0.30311 | 0.30311 | 0.30311 | 0.0 | 2.74 Comm | 0.28498 | 0.28498 | 0.28498 | 0.0 | 2.58 Output | 0.00023842 | 0.00023842 | 0.00023842 | 0.0 | 0.00 Modify | 0.017561 | 0.017561 | 0.017561 | 0.0 | 0.16 Other | | 0.7245 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7415 ave 7415 max 7415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43350 ave 43350 max 43350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43350 Ave neighs/atom = 373.707 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 : 1021543 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1021543 -405.26986 -405.26986 63.070246 -752.00937 591.13066 350.08945 -405.26986 0 1021600 -405.27052 -405.27052 1.5341021 24.977978 -7.6017368 -12.773935 -405.27052 0 1021700 -405.27054 -405.27054 0.20938437 -0.47315626 1.1916843 -0.090374912 -405.27054 0 1021800 -405.27054 -405.27054 0.90803529 2.1818337 1.1143694 -0.57209724 -405.27054 0 1021900 -405.27054 -405.27054 -0.011463952 0.0033004172 -0.038975045 0.001282771 -405.27054 0 1022000 -405.27054 -405.27054 -0.015758613 -0.012670407 -0.018186252 -0.016419181 -405.27054 0 1022100 -405.27054 -405.27054 0.0008805766 0.0020989379 -0.0029101636 0.0034529555 -405.27054 0 1022200 -405.27054 -405.27054 -5.1471764e-05 0.00037837205 -0.00029218554 -0.0002406018 -405.27054 0 1022300 -405.27054 -405.27054 2.6478204e-06 -4.5024978e-06 9.9491592e-06 2.4967998e-06 -405.27054 0 1022400 -405.27054 -405.27054 1.8410056e-08 7.2629615e-08 -1.0580324e-08 -6.8191241e-09 -405.27054 0 1022472 -405.27054 -405.27054 -5.5059507e-10 5.2094131e-10 -1.6158026e-09 -5.5692394e-10 -405.27054 0 Loop time of 19.0258 on 1 procs for 929 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.269857795 -405.270540808 -405.270540808 Force two-norm initial, final = 0.876462 2.79179e-12 Force max component initial, final = 0.641789 1.37862e-12 Final line search alpha, max atom move = 1 1.37862e-12 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.947 | 16.947 | 16.947 | 0.0 | 89.07 Neigh | 0.26824 | 0.26824 | 0.26824 | 0.0 | 1.41 Comm | 0.63212 | 0.63212 | 0.63212 | 0.0 | 3.32 Output | 0.00043845 | 0.00043845 | 0.00043845 | 0.0 | 0.00 Modify | 0.0020716 | 0.0020716 | 0.0020716 | 0.0 | 0.01 Other | | 1.176 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 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 : 1022472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1022472 -405.21582 -405.21582 79.031993 -712.64676 516.23821 433.50453 -405.21582 0 1022500 -405.21659 -405.21659 11.289864 5.2817312 36.403222 -7.8153606 -405.21659 0 1022600 -405.21668 -405.21668 -9.3884355 -7.3736482 -17.281637 -3.510021 -405.21668 0 1022700 -405.21668 -405.21668 -1.8297471 -1.5408009 -1.2922756 -2.6561648 -405.21668 0 1022800 -405.21668 -405.21668 0.033687728 0.2574424 -0.33079887 0.17441965 -405.21668 0 1022900 -405.21668 -405.21668 -0.20740257 -0.46068006 -0.16030022 -0.0012274274 -405.21668 0 1023000 -405.21668 -405.21668 0.0074351999 -0.044362313 -0.050999244 0.11766716 -405.21668 0 1023093 -405.21668 -405.21668 -0.071873152 -0.049256632 -0.013761838 -0.15260099 -405.21668 0 Loop time of 13.3208 on 1 procs for 621 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.215818164 -405.216684553 -405.216684553 Force two-norm initial, final = 0.848019 0.00016464 Force max component initial, final = 0.608229 0.000130228 Final line search alpha, max atom move = 1 0.000130228 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.292 | 11.292 | 11.292 | 0.0 | 84.77 Neigh | 0.78509 | 0.78509 | 0.78509 | 0.0 | 5.89 Comm | 0.40063 | 0.40063 | 0.40063 | 0.0 | 3.01 Output | 0.00028348 | 0.00028348 | 0.00028348 | 0.0 | 0.00 Modify | 0.02174 | 0.02174 | 0.02174 | 0.0 | 0.16 Other | | 0.8215 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7432 ave 7432 max 7432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43374 ave 43374 max 43374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43374 Ave neighs/atom = 373.914 Neighbor list builds = 96 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1023093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023093 -405.16095 -405.16095 100.47529 -624.52214 459.06047 466.88755 -405.16095 0 1023100 -405.16155 -405.16155 -51.061915 18.123701 -126.33408 -44.975367 -405.16155 0 1023200 -405.1618 -405.1618 -0.97920257 1.0168695 -2.7210438 -1.2334335 -405.1618 0 1023300 -405.1618 -405.1618 0.9453065 1.7623469 -0.37024497 1.4438176 -405.1618 0 1023400 -405.1618 -405.1618 -0.24924433 -0.55015924 0.26924843 -0.46682219 -405.1618 0 1023500 -405.1618 -405.1618 -0.099014866 -0.031305293 -0.098780219 -0.16695909 -405.1618 0 1023600 -405.1618 -405.1618 -0.0074298208 -0.10267313 0.061106615 0.01927705 -405.1618 0 1023615 -405.1618 -405.1618 -0.016908864 -0.099613729 -0.00061369644 0.049500834 -405.1618 0 Loop time of 10.9619 on 1 procs for 522 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.160950761 -405.161797097 -405.161797097 Force two-norm initial, final = 0.784452 0.00012097 Force max component initial, final = 0.533057 8.50581e-05 Final line search alpha, max atom move = 1 8.50581e-05 Iterations, force evaluations = 522 1044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3613 | 9.3613 | 9.3613 | 0.0 | 85.40 Neigh | 0.43949 | 0.43949 | 0.43949 | 0.0 | 4.01 Comm | 0.32689 | 0.32689 | 0.32689 | 0.0 | 2.98 Output | 0.00032806 | 0.00032806 | 0.00032806 | 0.0 | 0.00 Modify | 0.0011611 | 0.0011611 | 0.0011611 | 0.0 | 0.01 Other | | 0.8327 | | | 7.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7431 ave 7431 max 7431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 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 : 1023615 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1023615 -405.1122 -405.1122 102.25553 -496.64753 369.48883 433.92529 -405.1122 0 1023700 -405.11284 -405.11284 -15.433936 -8.8195821 -28.494467 -8.9877577 -405.11284 0 1023800 -405.11285 -405.11285 -0.12188154 -2.1865105 -2.7000736 4.5209395 -405.11285 0 1023900 -405.11285 -405.11285 -0.90265986 -0.35618605 -1.167483 -1.1843105 -405.11285 0 1024000 -405.11285 -405.11285 -0.75358618 2.2126004 -3.1327664 -1.3405925 -405.11285 0 1024100 -405.11285 -405.11285 -0.01234048 -0.026659707 0.035083756 -0.045445489 -405.11285 0 1024200 -405.11285 -405.11285 -0.12581208 -0.073603087 -0.0064617167 -0.29737143 -405.11285 0 1024300 -405.11285 -405.11285 0.019792971 0.01156723 0.029909612 0.017902073 -405.11285 0 1024372 -405.11285 -405.11285 0.00048857761 0.0012192409 -0.00025225541 0.00049874733 -405.11285 0 Loop time of 15.9771 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 = -405.112204036 -405.112852662 -405.112852662 Force two-norm initial, final = 0.656872 1.66259e-06 Force max component initial, final = 0.423945 1.04109e-06 Final line search alpha, max atom move = 1 1.04109e-06 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.764 | 13.764 | 13.764 | 0.0 | 86.15 Neigh | 0.88635 | 0.88635 | 0.88635 | 0.0 | 5.55 Comm | 0.40742 | 0.40742 | 0.40742 | 0.0 | 2.55 Output | 0.00033569 | 0.00033569 | 0.00033569 | 0.0 | 0.00 Modify | 0.022115 | 0.022115 | 0.022115 | 0.0 | 0.14 Other | | 0.897 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 94 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1024372 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1024372 -405.075 -405.075 80.312379 -357.40343 255.54193 342.79864 -405.075 0 1024400 -405.07535 -405.07535 -14.269947 -7.2137327 -10.597982 -24.998126 -405.07535 0 1024500 -405.07538 -405.07538 -3.1793344 -6.207608 -7.0099555 3.6795604 -405.07538 0 1024600 -405.07538 -405.07538 -1.9988768 -1.5578611 -2.1059466 -2.3328227 -405.07538 0 1024700 -405.07538 -405.07538 0.25997694 0.52011062 0.049548884 0.21027131 -405.07538 0 1024800 -405.07538 -405.07538 0.00042665344 -0.22951697 -0.015679313 0.24647624 -405.07538 0 1024900 -405.07538 -405.07538 -0.056646146 -0.063810983 0.060019301 -0.16614676 -405.07538 0 1025000 -405.07538 -405.07538 -0.00020441207 -0.00018190439 5.0203349e-05 -0.00048153516 -405.07538 0 1025100 -405.07538 -405.07538 1.5096544e-06 -8.8496412e-05 0.00015037634 -5.7350965e-05 -405.07538 0 1025107 -405.07538 -405.07538 -1.4989012e-05 -8.9663637e-06 -3.2276961e-05 -3.7237106e-06 -405.07538 0 Loop time of 15.1062 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 = -405.075000075 -405.075381601 -405.075381601 Force two-norm initial, final = 0.484902 4.83446e-08 Force max component initial, final = 0.305108 2.75529e-08 Final line search alpha, max atom move = 1 2.75529e-08 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.135 | 13.135 | 13.135 | 0.0 | 86.95 Neigh | 0.33103 | 0.33103 | 0.33103 | 0.0 | 2.19 Comm | 0.41672 | 0.41672 | 0.41672 | 0.0 | 2.76 Output | 0.00042248 | 0.00042248 | 0.00042248 | 0.0 | 0.00 Modify | 0.022003 | 0.022003 | 0.022003 | 0.0 | 0.15 Other | | 1.201 | | | 7.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1025107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025107 -405.0529 -405.0529 44.859231 -206.75915 137.17755 204.15929 -405.0529 0 1025200 -405.05303 -405.05303 -4.5225408 -7.0387759 -7.655257 1.1264103 -405.05303 0 1025300 -405.05304 -405.05304 1.3741788 0.46556806 2.4984651 1.1585034 -405.05304 0 1025400 -405.05304 -405.05304 -1.540422 -3.1808841 -0.16933289 -1.271049 -405.05304 0 1025500 -405.05304 -405.05304 -0.18387341 -0.41775675 0.33909085 -0.47295433 -405.05304 0 1025600 -405.05304 -405.05304 -0.0029821705 -0.0038451264 0.021730417 -0.026831802 -405.05304 0 1025664 -405.05304 -405.05304 -3.5008542e-06 1.3342716e-05 -8.2405536e-05 5.8560257e-05 -405.05304 0 Loop time of 11.3126 on 1 procs for 557 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.052899066 -405.053035558 -405.053035558 Force two-norm initial, final = 0.280041 1.07384e-07 Force max component initial, final = 0.176518 7.03508e-08 Final line search alpha, max atom move = 1 7.03508e-08 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.296 | 10.296 | 10.296 | 0.0 | 91.01 Neigh | 0.07411 | 0.07411 | 0.07411 | 0.0 | 0.66 Comm | 0.18701 | 0.18701 | 0.18701 | 0.0 | 1.65 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.00 Modify | 0.0012734 | 0.0012734 | 0.0012734 | 0.0 | 0.01 Other | | 0.7542 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43422 ave 43422 max 43422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43422 Ave neighs/atom = 374.328 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 : 1025664 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1025664 -405.04766 -405.04766 21.448627 -31.775798 34.142442 61.979238 -405.04766 0 1025700 -405.04768 -405.04768 -3.1831819 0.0079343499 -4.8646508 -4.6928291 -405.04768 0 1025800 -405.04768 -405.04768 -0.28022117 -2.6381159 1.4940009 0.30345148 -405.04768 0 1025900 -405.04768 -405.04768 -0.70250209 -2.0169073 -0.25550217 0.16490317 -405.04768 0 1026000 -405.04768 -405.04768 0.021706884 -0.019807251 -0.012338515 0.097266419 -405.04768 0 1026100 -405.04768 -405.04768 0.12205524 0.65858884 -0.07866425 -0.21375887 -405.04768 0 1026200 -405.04768 -405.04768 0.001169778 0.0033540544 -0.0072261019 0.0073813814 -405.04768 0 1026300 -405.04768 -405.04768 -0.00029278676 0.0015235642 -0.0013573871 -0.0010445373 -405.04768 0 1026400 -405.04768 -405.04768 4.3464348e-06 0.00090254547 0.00018171365 -0.0010712198 -405.04768 0 1026500 -405.04768 -405.04768 6.2425176e-09 -7.2463752e-09 1.083759e-08 1.5136338e-08 -405.04768 0 1026541 -405.04768 -405.04768 -3.5810024e-08 -6.3120158e-08 3.1792073e-08 -7.6101987e-08 -405.04768 0 Loop time of 17.577 on 1 procs for 877 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.047664331 -405.047680258 -405.047680258 Force two-norm initial, final = 0.0686473 9.02038e-11 Force max component initial, final = 0.0529157 6.4973e-11 Final line search alpha, max atom move = 1 6.4973e-11 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.927 | 15.927 | 15.927 | 0.0 | 90.61 Neigh | 0.052307 | 0.052307 | 0.052307 | 0.0 | 0.30 Comm | 0.38756 | 0.38756 | 0.38756 | 0.0 | 2.20 Output | 0.00045323 | 0.00045323 | 0.00045323 | 0.0 | 0.00 Modify | 0.018231 | 0.018231 | 0.018231 | 0.0 | 0.10 Other | | 1.192 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 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 : 1026541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1026541 -405.05962 -405.05962 -39.26338 90.591891 -88.310695 -120.07134 -405.05962 0 1026600 -405.05967 -405.05967 3.901206 1.7397996 4.80919 5.1546285 -405.05967 0 1026700 -405.05967 -405.05967 -1.0978936 -1.1110141 0.53622431 -2.718891 -405.05967 0 1026800 -405.05967 -405.05967 -1.6413015 0.24324139 -1.763767 -3.4033787 -405.05967 0 1026900 -405.05967 -405.05967 0.066699453 0.074532251 0.14767613 -0.02211002 -405.05967 0 1027000 -405.05967 -405.05967 0.15120305 0.1141322 0.10886539 0.23061157 -405.05967 0 1027052 -405.05967 -405.05967 0.078516198 0.15340621 0.032876075 0.049266312 -405.05967 0 Loop time of 10.3424 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 = -405.059623188 -405.059673965 -405.059673965 Force two-norm initial, final = 0.152855 0.000150705 Force max component initial, final = 0.102514 0.000130965 Final line search alpha, max atom move = 1 0.000130965 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2582 | 9.2582 | 9.2582 | 0.0 | 89.52 Neigh | 0.10399 | 0.10399 | 0.10399 | 0.0 | 1.01 Comm | 0.19927 | 0.19927 | 0.19927 | 0.0 | 1.93 Output | 0.020623 | 0.020623 | 0.020623 | 0.0 | 0.20 Modify | 0.062261 | 0.062261 | 0.062261 | 0.0 | 0.60 Other | | 0.6981 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43396 ave 43396 max 43396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43396 Ave neighs/atom = 374.103 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 : 1027052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027052 -405.08773 -405.08773 -63.801376 258.9452 -197.03971 -253.30962 -405.08773 0 1027100 -405.08794 -405.08794 -6.2397116 -21.152244 26.054484 -23.621375 -405.08794 0 1027200 -405.08795 -405.08795 -0.77573623 -1.0738395 -0.27798404 -0.97538513 -405.08795 0 1027300 -405.08795 -405.08795 0.010473777 -1.0391216 0.20128949 0.86925344 -405.08795 0 1027400 -405.08795 -405.08795 -0.046445129 -0.083769731 0.01002791 -0.065593567 -405.08795 0 1027500 -405.08795 -405.08795 0.0072482269 0.031435831 0.0055934383 -0.015284589 -405.08795 0 1027600 -405.08795 -405.08795 0.00013819866 0.00016001746 0.0001174769 0.00013710161 -405.08795 0 1027700 -405.08795 -405.08795 1.8627106e-07 1.3175208e-07 1.327749e-07 2.9428621e-07 -405.08795 0 1027800 -405.08795 -405.08795 -2.0357682e-09 -1.2279793e-09 1.2817902e-08 -1.7697228e-08 -405.08795 0 1027810 -405.08795 -405.08795 -1.3492544e-09 -1.9489846e-09 -1.5794886e-09 -5.1928997e-10 -405.08795 0 Loop time of 15.5227 on 1 procs for 758 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.087726 -405.087951702 -405.087951702 Force two-norm initial, final = 0.359517 3.39445e-12 Force max component initial, final = 0.221075 1.66367e-12 Final line search alpha, max atom move = 1 1.66367e-12 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.67 | 13.67 | 13.67 | 0.0 | 88.06 Neigh | 0.4549 | 0.4549 | 0.4549 | 0.0 | 2.93 Comm | 0.2877 | 0.2877 | 0.2877 | 0.0 | 1.85 Output | 0.00040412 | 0.00040412 | 0.00040412 | 0.0 | 0.00 Modify | 0.042409 | 0.042409 | 0.042409 | 0.0 | 0.27 Other | | 1.067 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7440 ave 7440 max 7440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43412 ave 43412 max 43412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43412 Ave neighs/atom = 374.241 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 : 1027810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1027810 -405.12945 -405.12945 -80.394274 424.89756 -295.71439 -370.36599 -405.12945 0 1027900 -405.12992 -405.12992 21.076833 24.384963 21.954609 16.890926 -405.12992 0 1028000 -405.12993 -405.12993 -0.90225094 -0.41098983 1.6303919 -3.9261549 -405.12993 0 1028100 -405.12993 -405.12993 0.052962542 -0.091936996 -2.7682996 3.0191242 -405.12993 0 1028200 -405.12993 -405.12993 0.85390666 1.1512881 0.66218175 0.74825013 -405.12993 0 1028300 -405.12993 -405.12993 -0.00029639094 -0.018588367 0.11209004 -0.094390844 -405.12993 0 1028400 -405.12993 -405.12993 -0.0044930694 -0.01530066 -0.025377414 0.027198866 -405.12993 0 1028500 -405.12993 -405.12993 0.0031035029 0.01694745 -0.0033036163 -0.0043333254 -405.12993 0 1028600 -405.12993 -405.12993 5.7368401e-08 -1.1988865e-07 1.369883e-07 1.5500555e-07 -405.12993 0 1028700 -405.12993 -405.12993 -3.5610172e-09 -4.2888448e-09 2.1115093e-09 -8.5057161e-09 -405.12993 0 1028800 -405.12993 -405.12993 -1.9538982e-08 -1.8391715e-08 -2.6945814e-08 -1.3279417e-08 -405.12993 0 1028818 -405.12993 -405.12993 -1.4370811e-09 -4.5274766e-09 -5.4559968e-09 5.6722302e-09 -405.12993 0 Loop time of 20.6277 on 1 procs for 1008 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.129445481 -405.129931657 -405.129931657 Force two-norm initial, final = 0.553548 1.38421e-11 Force max component initial, final = 0.362739 4.84275e-12 Final line search alpha, max atom move = 1 4.84275e-12 Iterations, force evaluations = 1008 2016 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.411 | 18.411 | 18.411 | 0.0 | 89.25 Neigh | 0.49007 | 0.49007 | 0.49007 | 0.0 | 2.38 Comm | 0.29745 | 0.29745 | 0.29745 | 0.0 | 1.44 Output | 0.020876 | 0.020876 | 0.020876 | 0.0 | 0.10 Modify | 0.022645 | 0.022645 | 0.022645 | 0.0 | 0.11 Other | | 1.386 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7441 ave 7441 max 7441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43472 ave 43472 max 43472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43472 Ave neighs/atom = 374.759 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 : 1028818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1028818 -405.18066 -405.18066 -95.148713 556.38739 -391.51476 -450.31877 -405.18066 0 1028900 -405.18139 -405.18139 -9.3387177 -16.128125 -9.6354674 -2.2525612 -405.18139 0 1029000 -405.18139 -405.18139 -2.9941237 -6.2481791 -2.4512189 -0.28297295 -405.18139 0 1029100 -405.1814 -405.1814 -2.5911065 -2.5989823 -6.2207225 1.0463852 -405.1814 0 1029200 -405.1814 -405.1814 -0.42302683 -0.1534878 -0.24586218 -0.8697305 -405.1814 0 1029300 -405.1814 -405.1814 -0.11220303 -0.24176894 -0.056785559 -0.038054585 -405.1814 0 1029400 -405.1814 -405.1814 -0.053226164 -0.10144286 -0.075547789 0.017312158 -405.1814 0 1029500 -405.1814 -405.1814 -0.0090598807 -0.00082971391 -0.035341035 0.0089911067 -405.1814 0 1029600 -405.1814 -405.1814 9.9625696e-06 -0.00047793475 0.00049818944 9.6330199e-06 -405.1814 0 1029700 -405.1814 -405.1814 4.6126547e-07 4.637759e-07 2.7964742e-07 6.403731e-07 -405.1814 0 1029761 -405.1814 -405.1814 -4.1435113e-08 8.4926876e-08 -5.4270337e-08 -1.5496188e-07 -405.1814 0 Loop time of 19.3475 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 = -405.180663824 -405.181395839 -405.181395839 Force two-norm initial, final = 0.708034 1.58531e-10 Force max component initial, final = 0.474962 1.32295e-10 Final line search alpha, max atom move = 1 1.32295e-10 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.221 | 17.221 | 17.221 | 0.0 | 89.01 Neigh | 0.42747 | 0.42747 | 0.42747 | 0.0 | 2.21 Comm | 0.35677 | 0.35677 | 0.35677 | 0.0 | 1.84 Output | 0.00047374 | 0.00047374 | 0.00047374 | 0.0 | 0.00 Modify | 0.002147 | 0.002147 | 0.002147 | 0.0 | 0.01 Other | | 1.34 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7452 ave 7452 max 7452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43504 ave 43504 max 43504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43504 Ave neighs/atom = 375.034 Neighbor list builds = 46 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1029761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1029761 -405.23536 -405.23536 -98.244956 654.00422 -473.63137 -475.10771 -405.23536 0 1029800 -405.23619 -405.23619 11.937452 -13.441723 13.118947 36.135132 -405.23619 0 1029900 -405.23623 -405.23623 0.72741302 1.2587194 1.4946791 -0.57115934 -405.23623 0 1030000 -405.23623 -405.23623 -1.3258656 -1.5746625 -0.66599356 -1.7369407 -405.23623 0 1030100 -405.23623 -405.23623 3.8645674 2.4839503 6.022191 3.0875609 -405.23623 0 1030200 -405.23623 -405.23623 -0.23217917 -0.42059578 -1.1564044 0.88046269 -405.23623 0 1030300 -405.23623 -405.23623 0.45470446 0.047524329 0.41362581 0.90296326 -405.23623 0 1030400 -405.23623 -405.23623 0.13415571 0.15328259 0.061077998 0.18810656 -405.23623 0 1030500 -405.23623 -405.23623 -0.21845078 -0.11445919 -0.39067144 -0.15022172 -405.23623 0 1030504 -405.23623 -405.23623 0.056251176 0.054384361 -0.086873533 0.2012427 -405.23623 0 Loop time of 15.5278 on 1 procs for 743 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.235363772 -405.236229368 -405.236229368 Force two-norm initial, final = 0.811046 0.00019896 Force max component initial, final = 0.558253 0.000171796 Final line search alpha, max atom move = 1 0.000171796 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.487 | 13.487 | 13.487 | 0.0 | 86.86 Neigh | 0.7614 | 0.7614 | 0.7614 | 0.0 | 4.90 Comm | 0.28532 | 0.28532 | 0.28532 | 0.0 | 1.84 Output | 0.00036812 | 0.00036812 | 0.00036812 | 0.0 | 0.00 Modify | 0.0016367 | 0.0016367 | 0.0016367 | 0.0 | 0.01 Other | | 0.9923 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43537 ave 43537 max 43537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43537 Ave neighs/atom = 375.319 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1030504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1030504 -405.28603 -405.28603 -78.181005 722.17319 -547.77406 -408.94215 -405.28603 0 1030600 -405.2868 -405.2868 -23.577394 -21.923534 -32.281936 -16.526713 -405.2868 0 1030700 -405.28682 -405.28682 -3.6143262 -0.077377226 -3.305336 -7.4602654 -405.28682 0 1030800 -405.28682 -405.28682 2.1748996 1.6377851 1.3900216 3.4968922 -405.28682 0 1030900 -405.28682 -405.28682 0.2136023 0.15161584 0.18783607 0.30135498 -405.28682 0 1031000 -405.28682 -405.28682 -0.82279543 -0.8925405 -0.81743544 -0.75841036 -405.28682 0 1031100 -405.28682 -405.28682 0.021442112 0.016822458 -0.092387246 0.13989113 -405.28682 0 1031193 -405.28682 -405.28682 0.0086511664 -0.019426754 0.020827672 0.024552581 -405.28682 0 Loop time of 15.1358 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 = -405.286030691 -405.286816916 -405.286816916 Force two-norm initial, final = 0.857601 3.52274e-05 Force max component initial, final = 0.616386 2.0958e-05 Final line search alpha, max atom move = 1 2.0958e-05 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.574 | 12.574 | 12.574 | 0.0 | 83.07 Neigh | 1.3632 | 1.3632 | 1.3632 | 0.0 | 9.01 Comm | 0.43195 | 0.43195 | 0.43195 | 0.0 | 2.85 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.00 Modify | 0.0015862 | 0.0015862 | 0.0015862 | 0.0 | 0.01 Other | | 0.7652 | | | 5.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43552 ave 43552 max 43552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43552 Ave neighs/atom = 375.448 Neighbor list builds = 144 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1031193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031193 -405.32333 -405.32333 -40.431879 747.53369 -604.49513 -264.3342 -405.32333 0 1031200 -405.32375 -405.32375 26.692851 33.064148 -21.592052 68.606456 -405.32375 0 1031300 -405.32386 -405.32386 -1.5525944 -9.3426276 3.1284625 1.5563819 -405.32386 0 1031400 -405.32386 -405.32386 0.12698813 -0.33012415 -1.1358495 1.846938 -405.32386 0 1031500 -405.32386 -405.32386 0.70897984 0.89332837 1.8094776 -0.57586651 -405.32386 0 1031600 -405.32386 -405.32386 0.008915093 0.13936636 -0.21615481 0.10353373 -405.32386 0 1031700 -405.32386 -405.32386 -0.12514699 -0.29520067 -0.045442802 -0.034797482 -405.32386 0 1031800 -405.32386 -405.32386 -0.048926325 -0.083245573 0.0043870087 -0.067920411 -405.32386 0 1031900 -405.32386 -405.32386 0.053001097 0.075044573 0.048707963 0.035250755 -405.32386 0 1031953 -405.32386 -405.32386 -0.0038071351 -0.013470114 -0.0059068523 0.0079555605 -405.32386 0 Loop time of 15.5974 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 = -405.323330342 -405.323862761 -405.323862761 Force two-norm initial, final = 0.855733 2.48538e-05 Force max component initial, final = 0.637989 1.14911e-05 Final line search alpha, max atom move = 1 1.14911e-05 Iterations, force evaluations = 760 1520 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.768 | 13.768 | 13.768 | 0.0 | 88.27 Neigh | 0.41393 | 0.41393 | 0.41393 | 0.0 | 2.65 Comm | 0.35749 | 0.35749 | 0.35749 | 0.0 | 2.29 Output | 0.00037789 | 0.00037789 | 0.00037789 | 0.0 | 0.00 Modify | 0.0017047 | 0.0017047 | 0.0017047 | 0.0 | 0.01 Other | | 1.056 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7406 ave 7406 max 7406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43558 ave 43558 max 43558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43558 Ave neighs/atom = 375.5 Neighbor list builds = 48 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1031953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1031953 -405.33784 -405.33784 -19.600897 677.67816 -649.46625 -87.014606 -405.33784 0 1032000 -405.33811 -405.33811 14.845299 10.753997 7.919627 25.862274 -405.33811 0 1032100 -405.33812 -405.33812 -0.040662077 3.2995437 -1.7644092 -1.6571208 -405.33812 0 1032200 -405.33812 -405.33812 0.22369119 -1.4688572 1.6813703 0.45856046 -405.33812 0 1032300 -405.33812 -405.33812 -0.3398025 0.1128459 -0.53816493 -0.59408846 -405.33812 0 1032400 -405.33812 -405.33812 0.30560611 0.34501051 0.39339482 0.178413 -405.33812 0 1032500 -405.33812 -405.33812 -0.011541578 -0.0057604591 -0.022201356 -0.0066629191 -405.33812 0 1032600 -405.33812 -405.33812 -0.0025724448 -0.010194977 0.00058840137 0.0018892415 -405.33812 0 1032700 -405.33812 -405.33812 -0.00072492486 -0.0014053201 0.00069094577 -0.0014604002 -405.33812 0 1032800 -405.33812 -405.33812 -5.5796004e-09 -6.8268973e-09 -1.2626689e-07 1.1635499e-07 -405.33812 0 1032817 -405.33812 -405.33812 8.3690938e-09 -1.5666808e-08 -1.9969184e-08 6.0743274e-08 -405.33812 0 Loop time of 17.6051 on 1 procs for 864 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.337844792 -405.338118903 -405.338118903 Force two-norm initial, final = 0.805463 1.10649e-10 Force max component initial, final = 0.578348 5.18412e-11 Final line search alpha, max atom move = 1 5.18412e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.688 | 15.688 | 15.688 | 0.0 | 89.11 Neigh | 0.29103 | 0.29103 | 0.29103 | 0.0 | 1.65 Comm | 0.37283 | 0.37283 | 0.37283 | 0.0 | 2.12 Output | 0.00045896 | 0.00045896 | 0.00045896 | 0.0 | 0.00 Modify | 0.0019772 | 0.0019772 | 0.0019772 | 0.0 | 0.01 Other | | 1.251 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7406 ave 7406 max 7406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43550 ave 43550 max 43550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43550 Ave neighs/atom = 375.431 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1032817 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1032817 -405.32123 -405.32123 40.589249 593.00338 -652.50635 181.27071 -405.32123 0 1032900 -405.32151 -405.32151 3.7541814 1.7689167 2.9947876 6.4988398 -405.32151 0 1033000 -405.32151 -405.32151 -0.50725637 -0.61784611 -0.34697134 -0.55695166 -405.32151 0 1033100 -405.32151 -405.32151 -0.37729591 -0.074888614 -0.10333583 -0.95366329 -405.32151 0 1033200 -405.32151 -405.32151 -0.20285963 -0.20101616 -0.11719469 -0.29036805 -405.32151 0 1033300 -405.32151 -405.32151 -0.04661468 0.0037874603 -0.02382551 -0.11980599 -405.32151 0 1033400 -405.32151 -405.32151 0.0040150615 0.0044100005 0.0032106385 0.0044245455 -405.32151 0 1033500 -405.32151 -405.32151 0.0014509794 0.00059232453 0.0013060699 0.0024545437 -405.32151 0 1033600 -405.32151 -405.32151 5.0425303e-07 5.7005498e-07 5.9440281e-07 3.483013e-07 -405.32151 0 1033694 -405.32151 -405.32151 -4.8406192e-09 -2.6812811e-08 1.2939217e-08 -6.4826367e-10 -405.32151 0 Loop time of 17.9459 on 1 procs for 877 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 = -405.321231015 -405.321511415 -405.321511415 Force two-norm initial, final = 0.769771 4.2082e-11 Force max component initial, final = 0.556848 2.28753e-11 Final line search alpha, max atom move = 1 2.28753e-11 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.961 | 15.961 | 15.961 | 0.0 | 88.94 Neigh | 0.25056 | 0.25056 | 0.25056 | 0.0 | 1.40 Comm | 0.47015 | 0.47015 | 0.47015 | 0.0 | 2.62 Output | 0.020766 | 0.020766 | 0.020766 | 0.0 | 0.12 Modify | 0.018319 | 0.018319 | 0.018319 | 0.0 | 0.10 Other | | 1.225 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7397 ave 7397 max 7397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43562 ave 43562 max 43562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43562 Ave neighs/atom = 375.534 Neighbor list builds = 22 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1033694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1033694 -405.26745 -405.26745 106.40404 474.3789 -626.38633 471.21956 -405.26745 0 1033700 -405.26816 -405.26816 -33.266787 -37.00408 -5.6034333 -57.192848 -405.26816 0 1033800 -405.26842 -405.26842 -12.581088 -3.0701199 0.82080009 -35.493946 -405.26842 0 1033900 -405.26842 -405.26842 -3.0947247 -5.602232 -1.5322006 -2.1497415 -405.26842 0 1034000 -405.26842 -405.26842 -0.086026277 0.31766091 -0.42764053 -0.14809921 -405.26842 0 1034100 -405.26842 -405.26842 -0.1886196 -0.13000592 -0.13693711 -0.29891577 -405.26842 0 1034200 -405.26842 -405.26842 0.081744075 0.075241337 0.11003246 0.059958428 -405.26842 0 1034300 -405.26842 -405.26842 -0.0037416171 0.036813406 0.017546113 -0.06558437 -405.26842 0 1034400 -405.26842 -405.26842 0.032667276 0.035133085 0.036833936 0.026034806 -405.26842 0 Loop time of 15.6815 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 = energy tolerance Energy initial, next-to-last, final = -405.267447589 -405.268424303 -405.268424303 Force two-norm initial, final = 0.794146 4.94213e-05 Force max component initial, final = 0.534572 3.14491e-05 Final line search alpha, max atom move = 1 3.14491e-05 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.691 | 13.691 | 13.691 | 0.0 | 87.30 Neigh | 0.58113 | 0.58113 | 0.58113 | 0.0 | 3.71 Comm | 0.38707 | 0.38707 | 0.38707 | 0.0 | 2.47 Output | 0.00033021 | 0.00033021 | 0.00033021 | 0.0 | 0.00 Modify | 0.0016754 | 0.0016754 | 0.0016754 | 0.0 | 0.01 Other | | 1.021 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7387 ave 7387 max 7387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43562 ave 43562 max 43562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43562 Ave neighs/atom = 375.534 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1034400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1034400 -405.1749 -405.1749 149.05267 284.54523 -601.58918 764.20195 -405.1749 0 1034500 -405.17702 -405.17702 40.032897 36.901117 36.311228 46.886345 -405.17702 0 1034600 -405.17706 -405.17706 -3.7687267 -5.3546331 -1.4944998 -4.4570471 -405.17706 0 1034700 -405.17706 -405.17706 -0.36894471 1.0725538 -0.083087521 -2.0963004 -405.17706 0 1034800 -405.17706 -405.17706 0.68395081 1.0094336 0.5193859 0.52303294 -405.17706 0 1034900 -405.17706 -405.17706 0.066665853 0.026230227 -0.040179435 0.21394677 -405.17706 0 1035000 -405.17707 -405.17707 0.097457911 0.21813143 0.10950301 -0.035260707 -405.17707 0 1035100 -405.17707 -405.17707 -0.0026725282 -0.0049238766 0.012777467 -0.015871175 -405.17707 0 1035200 -405.17707 -405.17707 4.9123629e-06 6.2836134e-06 6.3826791e-06 2.0707961e-06 -405.17707 0 1035300 -405.17707 -405.17707 -3.4083137e-08 -8.4995933e-09 -6.8551263e-08 -2.5198555e-08 -405.17707 0 1035340 -405.17707 -405.17707 -8.4680227e-09 -4.367721e-09 -2.028194e-08 -7.5440743e-10 -405.17707 0 Loop time of 21.7244 on 1 procs for 940 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 = -405.174897051 -405.177065018 -405.177065018 Force two-norm initial, final = 0.896387 1.91864e-11 Force max component initial, final = 0.652162 1.73156e-11 Final line search alpha, max atom move = 1 1.73156e-11 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.206 | 18.206 | 18.206 | 0.0 | 83.81 Neigh | 1.603 | 1.603 | 1.603 | 0.0 | 7.38 Comm | 0.66567 | 0.66567 | 0.66567 | 0.0 | 3.06 Output | 0.00046611 | 0.00046611 | 0.00046611 | 0.0 | 0.00 Modify | 0.0022554 | 0.0022554 | 0.0022554 | 0.0 | 0.01 Other | | 1.247 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7386 ave 7386 max 7386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43542 ave 43542 max 43542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43542 Ave neighs/atom = 375.362 Neighbor list builds = 170 Dangerous builds = 124 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1035340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035340 -405.04641 -405.04641 227.71123 105.76689 -540.40249 1117.7693 -405.04641 0 1035400 -405.05038 -405.05038 -173.3093 -192.78923 -235.27616 -91.8625 -405.05038 0 1035500 -405.05054 -405.05054 -3.6902846 -4.5685779 -4.4585526 -2.0437232 -405.05054 0 1035600 -405.05054 -405.05054 0.072510203 1.6836562 1.0983591 -2.5644847 -405.05054 0 1035700 -405.05054 -405.05054 0.12992294 1.1031996 0.072642878 -0.78607368 -405.05054 0 1035800 -405.05054 -405.05054 -0.44579702 -1.5483275 0.17072462 0.040211789 -405.05054 0 1035900 -405.05054 -405.05054 0.0021242909 -0.0088219505 -0.0074787712 0.022673594 -405.05054 0 1035997 -405.05054 -405.05054 0.01183074 0.011515035 0.012210272 0.011766912 -405.05054 0 Loop time of 15.1451 on 1 procs for 657 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 = -405.046413462 -405.050543795 -405.050543795 Force two-norm initial, final = 1.11389 2.14229e-05 Force max component initial, final = 0.95402 1.04258e-05 Final line search alpha, max atom move = 1 1.04258e-05 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.891 | 12.891 | 12.891 | 0.0 | 85.12 Neigh | 0.9315 | 0.9315 | 0.9315 | 0.0 | 6.15 Comm | 0.42829 | 0.42829 | 0.42829 | 0.0 | 2.83 Output | 0.00028992 | 0.00028992 | 0.00028992 | 0.0 | 0.00 Modify | 0.021939 | 0.021939 | 0.021939 | 0.0 | 0.14 Other | | 0.872 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7394 ave 7394 max 7394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43530 ave 43530 max 43530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43530 Ave neighs/atom = 375.259 Neighbor list builds = 114 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1035997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1035997 -404.88958 -404.88958 294.354 -77.887943 -467.75552 1428.7055 -404.88958 0 1036000 -404.89197 -404.89197 -517.10349 -433.50116 1006.003 -2123.8123 -404.89197 0 1036100 -404.89584 -404.89584 -5.5594458 -11.399838 18.574669 -23.853168 -404.89584 0 1036200 -404.89586 -404.89586 1.7577544 0.85464633 3.2785694 1.1400475 -404.89586 0 1036300 -404.89586 -404.89586 3.3890605 3.6007422 2.179708 4.3867312 -404.89586 0 1036400 -404.89586 -404.89586 0.36606708 0.35351516 -0.30840513 1.0530912 -404.89586 0 1036500 -404.89586 -404.89586 -0.42619128 -0.80824161 0.64350861 -1.1138408 -404.89586 0 1036600 -404.89586 -404.89586 -0.23296745 -0.0092242831 -0.3240502 -0.36562787 -404.89586 0 1036700 -404.89586 -404.89586 0.00060369095 -0.0032677259 -3.9570124e-05 0.0051183689 -404.89586 0 1036800 -404.89586 -404.89586 3.8585866e-05 -0.00079684126 0.00068830665 0.00022429221 -404.89586 0 1036900 -404.89586 -404.89586 1.4431914e-07 9.5262673e-07 9.2521498e-07 -1.4448843e-06 -404.89586 0 1036930 -404.89586 -404.89586 -7.7206449e-08 -7.0549268e-08 -8.6698814e-08 -7.4371265e-08 -404.89586 0 Loop time of 20.8308 on 1 procs for 933 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 = -404.889575689 -404.895859552 -404.895859552 Force two-norm initial, final = 1.34929 1.53159e-10 Force max component initial, final = 1.21963 7.40409e-11 Final line search alpha, max atom move = 1 7.40409e-11 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.76 | 17.76 | 17.76 | 0.0 | 85.26 Neigh | 1.2046 | 1.2046 | 1.2046 | 0.0 | 5.78 Comm | 0.50895 | 0.50895 | 0.50895 | 0.0 | 2.44 Output | 0.00047517 | 0.00047517 | 0.00047517 | 0.0 | 0.00 Modify | 0.0034776 | 0.0034776 | 0.0034776 | 0.0 | 0.02 Other | | 1.353 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7384 ave 7384 max 7384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43502 ave 43502 max 43502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43502 Ave neighs/atom = 375.017 Neighbor list builds = 106 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 : 1036930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1036930 -404.71421 -404.71421 337.78025 -240.66797 -399.61843 1653.6272 -404.71421 0 1037000 -404.72196 -404.72196 -7.8081539 14.123264 -6.4272146 -31.120511 -404.72196 0 1037100 -404.72213 -404.72213 -14.437452 -12.521736 -18.609977 -12.180644 -404.72213 0 1037200 -404.72214 -404.72214 -0.54523201 0.160699 -3.7558783 1.9594833 -404.72214 0 1037300 -404.72214 -404.72214 0.29005199 -0.47168862 0.2924642 1.0493804 -404.72214 0 1037400 -404.72214 -404.72214 -0.15627273 0.24076118 -0.40453122 -0.30504814 -404.72214 0 1037500 -404.72214 -404.72214 0.00041124186 -0.0034031033 0.0043018835 0.00033494538 -404.72214 0 1037600 -404.72214 -404.72214 2.7929802e-07 7.872261e-07 -1.1260824e-06 1.1767504e-06 -404.72214 0 1037700 -404.72214 -404.72214 -4.4921128e-10 -2.0279956e-08 3.2211879e-08 -1.3279557e-08 -404.72214 0 1037800 -404.72214 -404.72214 5.9476138e-09 5.986822e-09 1.4257102e-08 -2.4010823e-09 -404.72214 0 1037851 -404.72214 -404.72214 -7.7934428e-10 -2.5718512e-10 -4.8772064e-09 2.7963586e-09 -404.72214 0 Loop time of 20.7942 on 1 procs for 921 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 = -404.714208583 -404.72213697 -404.72213697 Force two-norm initial, final = 1.53987 5.29628e-12 Force max component initial, final = 1.41199 4.16606e-12 Final line search alpha, max atom move = 1 4.16606e-12 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.878 | 17.878 | 17.878 | 0.0 | 85.98 Neigh | 0.90503 | 0.90503 | 0.90503 | 0.0 | 4.35 Comm | 0.44113 | 0.44113 | 0.44113 | 0.0 | 2.12 Output | 0.00044155 | 0.00044155 | 0.00044155 | 0.0 | 0.00 Modify | 0.0021651 | 0.0021651 | 0.0021651 | 0.0 | 0.01 Other | | 1.567 | | | 7.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7384 ave 7384 max 7384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43438 ave 43438 max 43438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43438 Ave neighs/atom = 374.466 Neighbor list builds = 116 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1037851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1037851 -404.53021 -404.53021 365.89124 -362.74976 -324.22767 1784.6511 -404.53021 0 1037900 -404.5387 -404.5387 2.6639304 80.602118 4.7018199 -77.312147 -404.5387 0 1038000 -404.53901 -404.53901 13.941012 -5.5084493 16.16119 31.170294 -404.53901 0 1038100 -404.53902 -404.53902 -3.0333775 -6.5180421 -0.30898665 -2.2731037 -404.53902 0 1038200 -404.53902 -404.53902 3.4897592 0.82243977 4.4298264 5.2170115 -404.53902 0 1038300 -404.53902 -404.53902 2.3199727 0.38801673 0.145136 6.4267654 -404.53902 0 1038400 -404.53902 -404.53902 -0.043599785 -0.48330661 -0.044043527 0.39655078 -404.53902 0 1038500 -404.53902 -404.53902 -0.35272945 -0.28979601 -0.28568287 -0.48270947 -404.53902 0 1038564 -404.53902 -404.53902 0.036764507 0.073151716 0.081642773 -0.044500967 -404.53902 0 Loop time of 16.4209 on 1 procs for 713 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 = -404.530205792 -404.539021671 -404.539021671 Force two-norm initial, final = 1.65668 0.000163659 Force max component initial, final = 1.52431 6.97567e-05 Final line search alpha, max atom move = 1 6.97567e-05 Iterations, force evaluations = 713 1426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.644 | 13.644 | 13.644 | 0.0 | 83.09 Neigh | 1.1583 | 1.1583 | 1.1583 | 0.0 | 7.05 Comm | 0.47802 | 0.47802 | 0.47802 | 0.0 | 2.91 Output | 0.020685 | 0.020685 | 0.020685 | 0.0 | 0.13 Modify | 0.0017235 | 0.0017235 | 0.0017235 | 0.0 | 0.01 Other | | 1.119 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7384 ave 7384 max 7384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43403 ave 43403 max 43403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43403 Ave neighs/atom = 374.164 Neighbor list builds = 138 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 : 1038564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1038564 -404.34656 -404.34656 364.1802 -471.13168 -254.20203 1817.8743 -404.34656 0 1038600 -404.355 -404.355 35.073226 -52.673485 99.89026 58.002904 -404.355 0 1038700 -404.35542 -404.35542 20.102343 26.86162 13.156663 20.288745 -404.35542 0 1038800 -404.35544 -404.35544 -1.4812699 -2.4372171 -1.3189375 -0.68765508 -404.35544 0 1038900 -404.35544 -404.35544 -1.182066 1.4534021 -3.8257151 -1.1738849 -404.35544 0 1039000 -404.35544 -404.35544 -0.28408064 0.58099856 -0.50921444 -0.92402603 -404.35544 0 1039100 -404.35544 -404.35544 0.03043327 -0.039977389 -0.46639585 0.59767305 -404.35544 0 1039200 -404.35544 -404.35544 0.27291361 0.26137953 0.022008048 0.53535324 -404.35544 0 1039300 -404.35544 -404.35544 0.24466751 0.28308095 0.34319148 0.1077301 -404.35544 0 1039400 -404.35544 -404.35544 -0.054155231 -0.64947685 0.4328553 0.054155854 -404.35544 0 1039500 -404.35544 -404.35544 -0.1806003 0.013305158 0.031760258 -0.5868663 -404.35544 0 1039600 -404.35544 -404.35544 -0.2738268 0.034401927 0.07431009 -0.93019243 -404.35544 0 1039700 -404.35544 -404.35544 -0.13957625 -0.38257338 0.081408114 -0.11756349 -404.35544 0 1039800 -404.35544 -404.35544 0.049507937 0.044155444 0.076218391 0.028149977 -404.35544 0 1039900 -404.35544 -404.35544 -0.010447173 -0.0064533153 -0.0059868972 -0.018901307 -404.35544 0 1040000 -404.35544 -404.35544 -0.14468128 -0.10161819 -0.13996346 -0.19246218 -404.35544 0 1040100 -404.35544 -404.35544 -0.00060061597 -0.0018022644 0.0016168621 -0.0016164457 -404.35544 0 1040200 -404.35544 -404.35544 6.9046162e-07 -5.4851129e-06 1.1163312e-05 -3.6068143e-06 -404.35544 0 1040300 -404.35544 -404.35544 -3.6315177e-09 5.6431965e-10 -1.0239401e-08 -1.2194721e-09 -404.35544 0 1040400 -404.35544 -404.35544 6.1305176e-09 2.669378e-08 1.4552673e-09 -9.7574946e-09 -404.35544 0 1040500 -404.35544 -404.35544 -2.201742e-09 -1.5230275e-09 -3.4459164e-09 -1.6362819e-09 -404.35544 0 1040534 -404.35544 -404.35544 2.1721523e-09 3.9067704e-09 1.1598835e-09 1.4498031e-09 -404.35544 0 Loop time of 42.9374 on 1 procs for 1970 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 = -404.346561319 -404.355438939 -404.355438939 Force two-norm initial, final = 1.69543 4.47789e-12 Force max component initial, final = 1.55318 3.33987e-12 Final line search alpha, max atom move = 1 3.33987e-12 Iterations, force evaluations = 1970 3940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.202 | 38.202 | 38.202 | 0.0 | 88.97 Neigh | 0.91284 | 0.91284 | 0.91284 | 0.0 | 2.13 Comm | 1.0363 | 1.0363 | 1.0363 | 0.0 | 2.41 Output | 0.00098705 | 0.00098705 | 0.00098705 | 0.0 | 0.00 Modify | 0.0045991 | 0.0045991 | 0.0045991 | 0.0 | 0.01 Other | | 2.781 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7393 ave 7393 max 7393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43351 ave 43351 max 43351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43351 Ave neighs/atom = 373.716 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 : 1040534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1040534 -404.17086 -404.17086 371.01501 -490.62582 -186.99568 1790.6665 -404.17086 0 1040600 -404.17897 -404.17897 -17.050471 -31.65238 -50.550289 31.051257 -404.17897 0 1040700 -404.17913 -404.17913 10.569635 3.9776257 14.190953 13.540326 -404.17913 0 1040800 -404.17913 -404.17913 0.94883511 1.2176482 2.9976475 -1.3687904 -404.17913 0 1040900 -404.17913 -404.17913 0.10832958 0.40289775 0.35545995 -0.43336895 -404.17913 0 1041000 -404.17913 -404.17913 0.89995288 0.45498582 0.93216362 1.3127092 -404.17913 0 1041100 -404.17913 -404.17913 -0.11948314 -0.28767307 0.027307755 -0.098084108 -404.17913 0 1041200 -404.17913 -404.17913 0.077121906 0.11152724 0.11971876 0.00011972139 -404.17913 0 1041300 -404.17913 -404.17913 -0.060343646 -0.026478211 -0.079854563 -0.074698163 -404.17913 0 1041311 -404.17913 -404.17913 -0.00035091553 -0.00090088429 -0.0049101633 0.004758301 -404.17913 0 Loop time of 17.6225 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 = -404.170862243 -404.179133275 -404.179133275 Force two-norm initial, final = 1.66749 7.1741e-06 Force max component initial, final = 1.53045 4.19794e-06 Final line search alpha, max atom move = 0.5 2.09897e-06 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.092 | 15.092 | 15.092 | 0.0 | 85.64 Neigh | 1.0246 | 1.0246 | 1.0246 | 0.0 | 5.81 Comm | 0.50736 | 0.50736 | 0.50736 | 0.0 | 2.88 Output | 0.00039554 | 0.00039554 | 0.00039554 | 0.0 | 0.00 Modify | 0.022232 | 0.022232 | 0.022232 | 0.0 | 0.13 Other | | 0.976 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7393 ave 7393 max 7393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43342 ave 43342 max 43342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43342 Ave neighs/atom = 373.638 Neighbor list builds = 119 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 : 1041311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1041311 -404.17173 -404.17173 36.070626 9.0218308 -5.0893101 104.27936 -404.17173 0 1041400 -404.17175 -404.17175 -2.3203401 -6.6513072 -3.8697892 3.5600759 -404.17175 0 1041500 -404.17176 -404.17176 -0.62103556 -0.13382328 -1.8622364 0.13295294 -404.17176 0 1041600 -404.17176 -404.17176 0.56907894 0.59834043 0.13949086 0.96940554 -404.17176 0 1041700 -404.17176 -404.17176 0.08578119 0.096057101 0.15549204 0.0057944328 -404.17176 0 1041800 -404.17176 -404.17176 0.067702036 0.071509138 0.11418902 0.017407948 -404.17176 0 1041900 -404.17176 -404.17176 0.00091060083 -0.0065158148 -0.056304752 0.065552369 -404.17176 0 1042000 -404.17176 -404.17176 0.00075050685 0.0035990286 -0.0010649501 -0.00028255793 -404.17176 0 1042100 -404.17176 -404.17176 -0.00014289994 -0.00024019184 -0.00023830829 4.9800323e-05 -404.17176 0 1042200 -404.17176 -404.17176 -2.311991e-07 -1.147511e-07 -2.5557313e-07 -3.2327308e-07 -404.17176 0 1042300 -404.17176 -404.17176 3.6211054e-09 4.8996098e-09 2.6454428e-09 3.3182636e-09 -404.17176 0 1042336 -404.17176 -404.17176 -2.1542187e-09 -4.8908565e-09 -4.2223221e-09 2.6505227e-09 -404.17176 0 Loop time of 22.04 on 1 procs for 1025 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 = -404.171733802 -404.171755398 -404.171755398 Force two-norm initial, final = 0.0919927 8.50883e-12 Force max component initial, final = 0.0891574 4.18181e-12 Final line search alpha, max atom move = 1 4.18181e-12 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.015 | 20.015 | 20.015 | 0.0 | 90.81 Neigh | 0.275 | 0.275 | 0.275 | 0.0 | 1.25 Comm | 0.4134 | 0.4134 | 0.4134 | 0.0 | 1.88 Output | 0.00047994 | 0.00047994 | 0.00047994 | 0.0 | 0.00 Modify | 0.0025339 | 0.0025339 | 0.0025339 | 0.0 | 0.01 Other | | 1.334 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7393 ave 7393 max 7393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43346 ave 43346 max 43346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43346 Ave neighs/atom = 373.672 Neighbor list builds = 30 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1042336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1042336 -404.00142 -404.00142 316.13649 -541.31939 -169.52142 1659.2503 -404.00142 0 1042400 -404.00831 -404.00831 -19.345859 -2.2812741 -22.206813 -33.549489 -404.00831 0 1042500 -404.00844 -404.00844 3.1280415 1.2348245 11.520665 -3.3713654 -404.00844 0 1042600 -404.00844 -404.00844 -7.4557507 -6.1359602 -4.3196615 -11.91163 -404.00844 0 1042700 -404.00844 -404.00844 0.05870957 0.13266944 0.25395788 -0.21049861 -404.00844 0 1042800 -404.00844 -404.00844 -0.060193799 -0.28763167 0.29506795 -0.18801768 -404.00844 0 1042900 -404.00844 -404.00844 -0.022519896 -0.012357904 -0.11910189 0.063900106 -404.00844 0 1043000 -404.00844 -404.00844 0.0047477829 0.00062444836 0.015049988 -0.0014310878 -404.00844 0 1043100 -404.00844 -404.00844 0.00015476454 0.00014739018 0.00015327541 0.00016362804 -404.00844 0 1043200 -404.00844 -404.00844 1.7687073e-08 1.5112564e-07 -1.6618582e-08 -8.1445838e-08 -404.00844 0 1043300 -404.00844 -404.00844 2.9723786e-09 5.8123583e-09 -3.1366939e-09 6.2414715e-09 -404.00844 0 1043317 -404.00844 -404.00844 1.17642e-09 2.8881771e-09 4.0796788e-09 -3.4385958e-09 -404.00844 0 Loop time of 21.8113 on 1 procs for 981 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 = -404.001418319 -404.008444094 -404.008444094 Force two-norm initial, final = 1.56548 7.43597e-12 Force max component initial, final = 1.4187 3.48907e-12 Final line search alpha, max atom move = 1 3.48907e-12 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.944 | 18.944 | 18.944 | 0.0 | 86.85 Neigh | 0.94692 | 0.94692 | 0.94692 | 0.0 | 4.34 Comm | 0.58939 | 0.58939 | 0.58939 | 0.0 | 2.70 Output | 0.0005064 | 0.0005064 | 0.0005064 | 0.0 | 0.00 Modify | 0.0023417 | 0.0023417 | 0.0023417 | 0.0 | 0.01 Other | | 1.328 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7403 ave 7403 max 7403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43346 ave 43346 max 43346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43346 Ave neighs/atom = 373.672 Neighbor list builds = 106 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1043317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043317 -403.85774 -403.85774 286.79025 -513.66872 -125.39304 1499.4325 -403.85774 0 1043400 -403.86327 -403.86327 -0.70624665 -3.8374381 13.732109 -12.013411 -403.86327 0 1043500 -403.86332 -403.86332 1.6658042 0.50983813 -2.5229938 7.0105684 -403.86332 0 1043600 -403.86333 -403.86333 3.5584304 2.8584036 3.5003455 4.316542 -403.86333 0 1043700 -403.86333 -403.86333 0.50341618 0.36081739 0.53362945 0.61580171 -403.86333 0 1043800 -403.86333 -403.86333 -0.001836896 -0.0031879071 0.00061346698 -0.0029362477 -403.86333 0 1043900 -403.86333 -403.86333 -0.0022981319 -0.0048842264 -0.0050089916 0.0029988225 -403.86333 0 1043907 -403.86333 -403.86333 0.00032503019 0.0002359874 0.00035865164 0.00038045155 -403.86333 0 Loop time of 13.2562 on 1 procs for 590 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 = -403.857740874 -403.863325498 -403.863325498 Force two-norm initial, final = 1.41771 5.90068e-07 Force max component initial, final = 1.28243 3.25347e-07 Final line search alpha, max atom move = 1 3.25347e-07 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.527 | 11.527 | 11.527 | 0.0 | 86.95 Neigh | 0.64391 | 0.64391 | 0.64391 | 0.0 | 4.86 Comm | 0.29669 | 0.29669 | 0.29669 | 0.0 | 2.24 Output | 0.00029707 | 0.00029707 | 0.00029707 | 0.0 | 0.00 Modify | 0.0014167 | 0.0014167 | 0.0014167 | 0.0 | 0.01 Other | | 0.7872 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7422 ave 7422 max 7422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43346 ave 43346 max 43346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43346 Ave neighs/atom = 373.672 Neighbor list builds = 72 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1043907 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1043907 -403.7356 -403.7356 250.16448 -443.84533 -87.110967 1281.4497 -403.7356 0 1044000 -403.73964 -403.73964 -2.8473019 12.953003 -17.051261 -4.4436484 -403.73964 0 1044100 -403.73967 -403.73967 2.0178257 9.1358734 -5.9488068 2.8664105 -403.73967 0 1044200 -403.73967 -403.73967 1.7358283 2.5453137 2.0009615 0.66120975 -403.73967 0 1044300 -403.73967 -403.73967 -0.095191507 0.71174667 -0.2850125 -0.71230869 -403.73967 0 1044400 -403.73967 -403.73967 -0.18243133 -0.12170548 -0.030411539 -0.39517696 -403.73967 0 1044467 -403.73967 -403.73967 -0.0041372948 -0.012466227 -0.0072704118 0.0073247548 -403.73967 0 Loop time of 13.0707 on 1 procs for 560 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.73560176 -403.739674694 -403.739674694 Force two-norm initial, final = 1.21166 2.55627e-05 Force max component initial, final = 1.0963 1.06694e-05 Final line search alpha, max atom move = 1 1.06694e-05 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.938 | 10.938 | 10.938 | 0.0 | 83.68 Neigh | 0.9494 | 0.9494 | 0.9494 | 0.0 | 7.26 Comm | 0.36994 | 0.36994 | 0.36994 | 0.0 | 2.83 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.00 Modify | 0.0014687 | 0.0014687 | 0.0014687 | 0.0 | 0.01 Other | | 0.8115 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7423 ave 7423 max 7423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43346 ave 43346 max 43346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43346 Ave neighs/atom = 373.672 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 : 1044467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1044467 -403.63724 -403.63724 204.73781 -365.84961 -56.051273 1036.1143 -403.63724 0 1044500 -403.63976 -403.63976 -41.411316 -61.027287 -123.93089 60.724224 -403.63976 0 1044600 -403.6399 -403.6399 4.1307619 7.8400641 7.2621583 -2.7099367 -403.6399 0 1044700 -403.63991 -403.63991 -0.56253798 -1.2835756 -1.995963 1.5919247 -403.63991 0 1044800 -403.63991 -403.63991 -0.10228366 0.17624856 0.83577186 -1.3188714 -403.63991 0 1044900 -403.63991 -403.63991 0.056210221 0.10758672 -0.041531664 0.10257561 -403.63991 0 1045000 -403.63991 -403.63991 0.031473113 0.010462713 0.032324432 0.051632194 -403.63991 0 1045100 -403.63991 -403.63991 0.0026599839 0.0013233666 0.0047860023 0.0018705827 -403.63991 0 1045177 -403.63991 -403.63991 -5.4678433e-06 0.00083530104 -0.00085542713 3.7225595e-06 -403.63991 0 Loop time of 15.8129 on 1 procs for 710 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 = -403.637242862 -403.639910536 -403.639910536 Force two-norm initial, final = 0.98075 1.06135e-06 Force max component initial, final = 0.88663 7.32123e-07 Final line search alpha, max atom move = 1 7.32123e-07 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.77 | 13.77 | 13.77 | 0.0 | 87.08 Neigh | 0.56535 | 0.56535 | 0.56535 | 0.0 | 3.58 Comm | 0.43033 | 0.43033 | 0.43033 | 0.0 | 2.72 Output | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.00 Modify | 0.0016632 | 0.0016632 | 0.0016632 | 0.0 | 0.01 Other | | 1.046 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43322 ave 43322 max 43322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43322 Ave neighs/atom = 373.466 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 : 1045177 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1045177 -403.56418 -403.56418 137.02031 -282.84502 -54.362713 748.26866 -403.56418 0 1045200 -403.56553 -403.56553 -8.3992296 23.184752 -16.0289 -32.353541 -403.56553 0 1045300 -403.56563 -403.56563 1.7967521 5.0039592 0.61224875 -0.22595164 -403.56563 0 1045400 -403.56564 -403.56564 6.9304499 2.9447685 7.3511104 10.495471 -403.56564 0 1045500 -403.56564 -403.56564 0.87590918 1.274922 1.5301069 -0.17730139 -403.56564 0 1045600 -403.56564 -403.56564 -0.14379207 0.20699351 0.17063029 -0.809 -403.56564 0 1045700 -403.56564 -403.56564 -0.2429691 0.030256038 0.024894872 -0.7840582 -403.56564 0 1045800 -403.56564 -403.56564 -0.23509647 -0.002190658 0.010657533 -0.71375629 -403.56564 0 1045900 -403.56564 -403.56564 0.070649704 -0.21242567 -0.036248625 0.4606234 -403.56564 0 1046000 -403.56564 -403.56564 -0.0033198739 -0.0043067728 -0.002247892 -0.0034049568 -403.56564 0 1046100 -403.56564 -403.56564 0.00029581796 0.00044233633 -0.00028822478 0.00073334234 -403.56564 0 1046200 -403.56564 -403.56564 1.4521357e-06 2.1913079e-06 1.9554632e-06 2.0963607e-07 -403.56564 0 1046300 -403.56564 -403.56564 -6.1241507e-07 -4.3415502e-07 -1.258902e-06 -1.4418817e-07 -403.56564 0 1046357 -403.56564 -403.56564 -1.6030263e-08 2.5841379e-09 -1.2085448e-08 -3.8589479e-08 -403.56564 0 Loop time of 25.7575 on 1 procs for 1180 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 = -403.564184781 -403.565637542 -403.565637542 Force two-norm initial, final = 0.715702 3.56438e-11 Force max component initial, final = 0.640449 3.30272e-11 Final line search alpha, max atom move = 1 3.30272e-11 Iterations, force evaluations = 1180 2360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.843 | 22.843 | 22.843 | 0.0 | 88.69 Neigh | 0.54647 | 0.54647 | 0.54647 | 0.0 | 2.12 Comm | 0.65878 | 0.65878 | 0.65878 | 0.0 | 2.56 Output | 0.0006249 | 0.0006249 | 0.0006249 | 0.0 | 0.00 Modify | 0.0027909 | 0.0027909 | 0.0027909 | 0.0 | 0.01 Other | | 1.706 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1046357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1046357 -403.51729 -403.51729 76.300901 -190.70704 -44.044243 463.65399 -403.51729 0 1046400 -403.51785 -403.51785 20.326279 -20.310629 35.513245 45.776221 -403.51785 0 1046500 -403.51787 -403.51787 -3.4169184 -5.1599703 -5.7017047 0.61091987 -403.51787 0 1046600 -403.51787 -403.51787 0.46192739 -0.53529989 -1.6711535 3.5922355 -403.51787 0 1046700 -403.51787 -403.51787 -0.063267608 -0.29558789 0.83939766 -0.7336126 -403.51787 0 1046800 -403.51787 -403.51787 -0.34066997 -0.55792118 -0.21387318 -0.25021556 -403.51787 0 1046900 -403.51787 -403.51787 -0.055233915 -0.11555693 -0.032133856 -0.018010961 -403.51787 0 1047000 -403.51787 -403.51787 -0.009831322 -0.015633529 -0.023748258 0.0098878212 -403.51787 0 1047100 -403.51787 -403.51787 0.0003870214 -0.0035860193 0.0023336631 0.0024134204 -403.51787 0 1047122 -403.51787 -403.51787 -0.0002676744 -0.0045130593 -0.0050277786 0.0087378147 -403.51787 0 Loop time of 16.8011 on 1 procs for 765 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 = -403.517287565 -403.517874713 -403.517874713 Force two-norm initial, final = 0.450233 9.54886e-06 Force max component initial, final = 0.396904 7.47958e-06 Final line search alpha, max atom move = 1 7.47958e-06 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.112 | 15.112 | 15.112 | 0.0 | 89.95 Neigh | 0.40729 | 0.40729 | 0.40729 | 0.0 | 2.42 Comm | 0.38561 | 0.38561 | 0.38561 | 0.0 | 2.30 Output | 0.00039148 | 0.00039148 | 0.00039148 | 0.0 | 0.00 Modify | 0.0018368 | 0.0018368 | 0.0018368 | 0.0 | 0.01 Other | | 0.8942 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 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 : 1047122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047122 -403.4971 -403.4971 36.11959 -69.034238 -28.126486 205.5195 -403.4971 0 1047200 -403.49722 -403.49722 2.6466611 -5.3157523 4.0273463 9.2283894 -403.49722 0 1047300 -403.49722 -403.49722 0.38976118 -0.2813377 -0.057735395 1.5083566 -403.49722 0 1047400 -403.49722 -403.49722 -1.2476476 -1.4921252 -1.4265358 -0.82428177 -403.49722 0 1047500 -403.49722 -403.49722 0.56989178 1.0246126 0.30145488 0.38360782 -403.49722 0 1047600 -403.49722 -403.49722 -0.048360488 -0.25098846 -0.085493436 0.19140043 -403.49722 0 1047700 -403.49722 -403.49722 -0.017128772 -0.020303958 -0.021333244 -0.0097491146 -403.49722 0 1047800 -403.49722 -403.49722 0.00018917331 0.00019341689 0.00021180378 0.00016229925 -403.49722 0 1047900 -403.49722 -403.49722 -1.2498442e-07 5.7519232e-07 1.2726283e-06 -2.2227739e-06 -403.49722 0 1047991 -403.49722 -403.49722 2.1623792e-09 -1.0879371e-09 6.8975557e-10 6.885319e-09 -403.49722 0 Loop time of 18.6339 on 1 procs for 869 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 = -403.49709919 -403.49721797 -403.49721797 Force two-norm initial, final = 0.196121 9.98459e-12 Force max component initial, final = 0.175947 5.89448e-12 Final line search alpha, max atom move = 1 5.89448e-12 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.021 | 17.021 | 17.021 | 0.0 | 91.35 Neigh | 0.10385 | 0.10385 | 0.10385 | 0.0 | 0.56 Comm | 0.35163 | 0.35163 | 0.35163 | 0.0 | 1.89 Output | 0.020789 | 0.020789 | 0.020789 | 0.0 | 0.11 Modify | 0.002028 | 0.002028 | 0.002028 | 0.0 | 0.01 Other | | 1.134 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7424 ave 7424 max 7424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43256 ave 43256 max 43256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43256 Ave neighs/atom = 372.897 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 : 1047991 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1047991 -403.50413 -403.50413 -23.538787 28.047811 -10.095467 -88.568706 -403.50413 0 1048000 -403.50415 -403.50415 -16.564304 -1.1496717 -34.404043 -14.139198 -403.50415 0 1048100 -403.50416 -403.50416 -2.2403222 -1.4713894 -3.9443664 -1.3052109 -403.50416 0 1048200 -403.50416 -403.50416 0.42662306 -0.49398647 0.55812762 1.215728 -403.50416 0 1048300 -403.50416 -403.50416 -0.035521278 0.50366017 0.054088788 -0.66431279 -403.50416 0 1048400 -403.50416 -403.50416 0.002656142 0.0014322469 0.0037340268 0.0028021523 -403.50416 0 1048500 -403.50416 -403.50416 4.0093956e-05 5.6060424e-05 2.2425924e-05 4.179552e-05 -403.50416 0 1048600 -403.50416 -403.50416 3.888409e-08 2.1312308e-07 7.6555832e-08 -1.7302664e-07 -403.50416 0 1048679 -403.50416 -403.50416 -9.1469543e-09 -1.6172037e-08 -6.1885937e-09 -5.0802324e-09 -403.50416 0 Loop time of 14.6871 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 = -403.504129618 -403.504155666 -403.504155666 Force two-norm initial, final = 0.0844516 1.80021e-11 Force max component initial, final = 0.0758273 1.38451e-11 Final line search alpha, max atom move = 1 1.38451e-11 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.138 | 13.138 | 13.138 | 0.0 | 89.45 Neigh | 0.08757 | 0.08757 | 0.08757 | 0.0 | 0.60 Comm | 0.31986 | 0.31986 | 0.31986 | 0.0 | 2.18 Output | 0.00037408 | 0.00037408 | 0.00037408 | 0.0 | 0.00 Modify | 0.0015912 | 0.0015912 | 0.0015912 | 0.0 | 0.01 Other | | 1.14 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43232 ave 43232 max 43232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43232 Ave neighs/atom = 372.69 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 : 1048679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1048679 -403.53815 -403.53815 -57.162702 138.86795 15.762264 -326.11832 -403.53815 0 1048700 -403.53841 -403.53841 14.577608 -0.55313126 77.244602 -32.958648 -403.53841 0 1048800 -403.53846 -403.53846 -3.6343623 -8.2644511 -9.6877218 7.0490858 -403.53846 0 1048900 -403.53846 -403.53846 0.94352912 4.9521497 0.076509514 -2.1980718 -403.53846 0 1049000 -403.53846 -403.53846 -0.10260246 2.7738119 -2.7621296 -0.31948969 -403.53846 0 1049100 -403.53846 -403.53846 0.025583962 -0.54968962 -0.28114221 0.90758372 -403.53846 0 1049190 -403.53846 -403.53846 -0.0029749145 -0.040690859 0.015371495 0.016394621 -403.53846 0 Loop time of 11.608 on 1 procs for 511 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 = -403.538150272 -403.538460609 -403.538460609 Force two-norm initial, final = 0.317654 7.47023e-05 Force max component initial, final = 0.279197 3.48325e-05 Final line search alpha, max atom move = 1 3.48325e-05 Iterations, force evaluations = 511 1022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.076 | 10.076 | 10.076 | 0.0 | 86.80 Neigh | 0.53142 | 0.53142 | 0.53142 | 0.0 | 4.58 Comm | 0.31289 | 0.31289 | 0.31289 | 0.0 | 2.70 Output | 0.00024223 | 0.00024223 | 0.00024223 | 0.0 | 0.00 Modify | 0.0012064 | 0.0012064 | 0.0012064 | 0.0 | 0.01 Other | | 0.6862 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43272 ave 43272 max 43272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43272 Ave neighs/atom = 373.034 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 : 1049190 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1049190 -403.59878 -403.59878 -128.99486 214.18983 29.983048 -631.15747 -403.59878 0 1049200 -403.59956 -403.59956 173.52716 229.18871 184.0307 107.36207 -403.59956 0 1049300 -403.59975 -403.59975 10.194975 0.95197514 19.252503 10.380447 -403.59975 0 1049400 -403.59977 -403.59977 0.45316393 -0.31536327 2.5651517 -0.89029659 -403.59977 0 1049500 -403.59977 -403.59977 -0.36476043 -0.82664578 -0.77193368 0.50429816 -403.59977 0 1049600 -403.59977 -403.59977 1.1951119 1.3403236 1.1410536 1.1039584 -403.59977 0 1049700 -403.59977 -403.59977 0.17940527 -0.061625985 -0.054577732 0.65441954 -403.59977 0 1049800 -403.59977 -403.59977 0.03193801 0.12944856 0.004837884 -0.03847241 -403.59977 0 1049900 -403.59977 -403.59977 -0.0010551283 0.00080421202 -0.0025323717 -0.0014372253 -403.59977 0 1050000 -403.59977 -403.59977 -7.8283075e-05 0.0010173339 -0.0014631714 0.00021098825 -403.59977 0 1050100 -403.59977 -403.59977 -1.9669195e-07 -2.1625751e-07 -1.7476973e-07 -1.9904862e-07 -403.59977 0 1050156 -403.59977 -403.59977 1.1836577e-08 3.8297314e-09 -9.721714e-09 4.1401715e-08 -403.59977 0 Loop time of 21.2645 on 1 procs for 966 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 = -403.598779253 -403.599767557 -403.599767557 Force two-norm initial, final = 0.593964 9.53997e-11 Force max component initial, final = 0.540314 3.54441e-11 Final line search alpha, max atom move = 1 3.54441e-11 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.484 | 18.484 | 18.484 | 0.0 | 86.93 Neigh | 0.79308 | 0.79308 | 0.79308 | 0.0 | 3.73 Comm | 0.66659 | 0.66659 | 0.66659 | 0.0 | 3.13 Output | 0.00049448 | 0.00049448 | 0.00049448 | 0.0 | 0.00 Modify | 0.0023155 | 0.0023155 | 0.0023155 | 0.0 | 0.01 Other | | 1.318 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7442 ave 7442 max 7442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43288 ave 43288 max 43288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43288 Ave neighs/atom = 373.172 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 : 1050156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050156 -403.68514 -403.68514 -172.83053 315.31124 47.681689 -881.48452 -403.68514 0 1050200 -403.687 -403.687 -18.549931 -23.324817 -24.763989 -7.560988 -403.687 0 1050300 -403.6871 -403.6871 -8.2891106 -19.775551 -2.4535834 -2.6381978 -403.6871 0 1050400 -403.6871 -403.6871 -4.4123536 -4.367783 -6.7840322 -2.0852456 -403.6871 0 1050500 -403.6871 -403.6871 -1.4581634 -2.2722268 -2.2297555 0.12749216 -403.6871 0 1050600 -403.6871 -403.6871 0.017188819 0.19191403 0.44793809 -0.58828567 -403.6871 0 1050700 -403.6871 -403.6871 -0.2784992 -0.15962228 -0.1261396 -0.54973573 -403.6871 0 1050785 -403.6871 -403.6871 0.0011826586 -0.079801887 0.07905868 0.0042911821 -403.6871 0 Loop time of 14.4393 on 1 procs for 629 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 = -403.68513589 -403.687104215 -403.687104215 Force two-norm initial, final = 0.834536 9.8427e-05 Force max component initial, final = 0.754512 6.82868e-05 Final line search alpha, max atom move = 1 6.82868e-05 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.161 | 12.161 | 12.161 | 0.0 | 84.22 Neigh | 1.0206 | 1.0206 | 1.0206 | 0.0 | 7.07 Comm | 0.34111 | 0.34111 | 0.34111 | 0.0 | 2.36 Output | 0.00058174 | 0.00058174 | 0.00058174 | 0.0 | 0.00 Modify | 0.042281 | 0.042281 | 0.042281 | 0.0 | 0.29 Other | | 0.8737 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7441 ave 7441 max 7441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43272 ave 43272 max 43272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43272 Ave neighs/atom = 373.034 Neighbor list builds = 101 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1050785 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1050785 -403.79591 -403.79591 -224.89249 383.00525 68.777439 -1126.4602 -403.79591 0 1050800 -403.79853 -403.79853 45.416073 143.74721 -2.3686351 -5.1303529 -403.79853 0 1050900 -403.79913 -403.79913 15.930396 -15.010688 12.493648 50.30823 -403.79913 0 1051000 -403.79915 -403.79915 -2.2048695 -0.66649031 -6.3284182 0.38030009 -403.79915 0 1051100 -403.79916 -403.79916 0.90710251 1.7339331 3.668842 -2.6814675 -403.79916 0 1051200 -403.79916 -403.79916 0.19301938 -0.070551483 -0.090451322 0.74006095 -403.79916 0 1051300 -403.79916 -403.79916 -0.15051304 -0.59346684 -0.29069924 0.43262698 -403.79916 0 1051400 -403.79916 -403.79916 0.13858275 0.19670789 0.13059591 0.088444457 -403.79916 0 1051500 -403.79916 -403.79916 0.020946012 -0.0097320071 0.016280145 0.056289898 -403.79916 0 1051600 -403.79916 -403.79916 -0.0020657535 0.0073362834 0.0033921891 -0.016925733 -403.79916 0 1051700 -403.79916 -403.79916 0.0043524244 0.00031541841 -0.0041640171 0.016905872 -403.79916 0 1051707 -403.79916 -403.79916 -0.021533714 -0.0088270681 -0.022771693 -0.033002381 -403.79916 0 Loop time of 20.3279 on 1 procs for 922 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 = -403.795909706 -403.799157274 -403.799157274 Force two-norm initial, final = 1.06099 3.61624e-05 Force max component initial, final = 0.964027 2.8246e-05 Final line search alpha, max atom move = 1 2.8246e-05 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.158 | 18.158 | 18.158 | 0.0 | 89.33 Neigh | 0.62376 | 0.62376 | 0.62376 | 0.0 | 3.07 Comm | 0.58078 | 0.58078 | 0.58078 | 0.0 | 2.86 Output | 0.00050545 | 0.00050545 | 0.00050545 | 0.0 | 0.00 Modify | 0.0021827 | 0.0021827 | 0.0021827 | 0.0 | 0.01 Other | | 0.9623 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7431 ave 7431 max 7431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43264 ave 43264 max 43264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43264 Ave neighs/atom = 372.966 Neighbor list builds = 96 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 : 1051707 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1051707 -403.92948 -403.92948 -257.24532 454.708 96.15044 -1322.5944 -403.92948 0 1051800 -403.93397 -403.93397 -2.0492431 -35.420734 52.54173 -23.268726 -403.93397 0 1051900 -403.93409 -403.93409 -0.18573995 2.7335328 -6.4857001 3.1949474 -403.93409 0 1052000 -403.93409 -403.93409 -2.8300867 -4.4603207 -0.63650448 -3.3934348 -403.93409 0 1052100 -403.93409 -403.93409 1.0544403 0.14278381 1.6193575 1.4011794 -403.93409 0 1052200 -403.9341 -403.9341 0.087181679 -1.5998612 1.0090084 0.8523979 -403.9341 0 1052300 -403.9341 -403.9341 0.21207128 -0.2379734 0.34471296 0.52947428 -403.9341 0 1052400 -403.9341 -403.9341 0.066669953 0.02642044 0.064125877 0.10946354 -403.9341 0 1052500 -403.9341 -403.9341 3.4126263e-05 -0.00074802062 -0.0014409524 0.0022913519 -403.9341 0 1052599 -403.9341 -403.9341 9.7818842e-09 5.0775332e-07 -3.0891583e-07 -1.6949183e-07 -403.9341 0 Loop time of 19.1028 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 = -403.929477873 -403.934095385 -403.934095385 Force two-norm initial, final = 1.2489 3.49389e-09 Force max component initial, final = 1.13162 7.52817e-10 Final line search alpha, max atom move = 1 7.52817e-10 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.113 | 16.113 | 16.113 | 0.0 | 84.35 Neigh | 1.0289 | 1.0289 | 1.0289 | 0.0 | 5.39 Comm | 0.71601 | 0.71601 | 0.71601 | 0.0 | 3.75 Output | 0.00042915 | 0.00042915 | 0.00042915 | 0.0 | 0.00 Modify | 0.022393 | 0.022393 | 0.022393 | 0.0 | 0.12 Other | | 1.223 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7421 ave 7421 max 7421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43240 ave 43240 max 43240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43240 Ave neighs/atom = 372.759 Neighbor list builds = 124 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1052599 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1052599 -404.08337 -404.08337 -305.75967 472.41066 129.10462 -1518.7943 -404.08337 0 1052600 -404.08392 -404.08392 151.0263 233.36789 142.66338 77.047624 -404.08392 0 1052700 -404.08945 -404.08945 15.065133 16.113341 12.386813 16.695246 -404.08945 0 1052800 -404.08948 -404.08948 1.0348235 0.61215496 2.3963117 0.096003792 -404.08948 0 1052900 -404.08948 -404.08948 1.5318627 -1.0317207 1.3698744 4.2574345 -404.08948 0 1053000 -404.08949 -404.08949 0.77464931 0.82449129 0.51928687 0.98016977 -404.08949 0 1053100 -404.08949 -404.08949 2.0213452 2.54807 0.90209146 2.6138742 -404.08949 0 1053200 -404.08949 -404.08949 -0.91483319 -1.4954919 -0.43017044 -0.81883727 -404.08949 0 1053300 -404.08949 -404.08949 -0.0048021309 -0.071444757 -0.0057372343 0.062775599 -404.08949 0 1053400 -404.08949 -404.08949 -0.011111434 0.0027204879 -0.032414729 -0.0036400601 -404.08949 0 1053500 -404.08949 -404.08949 -0.0063156404 -0.015267025 -0.0028083247 -0.00087157111 -404.08949 0 1053600 -404.08949 -404.08949 -0.0099888573 -0.012606298 -0.01342862 -0.0039316537 -404.08949 0 1053700 -404.08949 -404.08949 -0.0081238176 -0.008443863 -0.012393966 -0.0035336243 -404.08949 0 1053800 -404.08949 -404.08949 -1.0699892e-06 -2.2223517e-06 -3.4139482e-08 -9.5347632e-07 -404.08949 0 1053900 -404.08949 -404.08949 1.8006028e-08 -4.0772347e-08 6.4751186e-08 3.0039246e-08 -404.08949 0 1053998 -404.08949 -404.08949 3.4395577e-09 -7.9485532e-09 5.8027672e-09 1.2464459e-08 -404.08949 0 Loop time of 28.8917 on 1 procs for 1399 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.083365498 -404.089486157 -404.089486157 Force two-norm initial, final = 1.42149 1.69946e-11 Force max component initial, final = 1.29914 1.06634e-11 Final line search alpha, max atom move = 1 1.06634e-11 Iterations, force evaluations = 1399 2798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.655 | 25.655 | 25.655 | 0.0 | 88.80 Neigh | 0.68396 | 0.68396 | 0.68396 | 0.0 | 2.37 Comm | 0.65488 | 0.65488 | 0.65488 | 0.0 | 2.27 Output | 0.0007093 | 0.0007093 | 0.0007093 | 0.0 | 0.00 Modify | 0.023595 | 0.023595 | 0.023595 | 0.0 | 0.08 Other | | 1.873 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7403 ave 7403 max 7403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43224 ave 43224 max 43224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43224 Ave neighs/atom = 372.621 Neighbor list builds = 88 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1053998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1053998 -404.25395 -404.25395 -339.84666 454.0066 159.46268 -1633.0093 -404.25395 0 1054000 -404.25473 -404.25473 -471.65348 -620.75017 -547.86764 -246.34264 -404.25473 0 1054100 -404.26108 -404.26108 -12.326794 -15.003973 -14.482012 -7.494396 -404.26108 0 1054200 -404.26132 -404.26132 2.4435512 2.7991306 2.4816922 2.049831 -404.26132 0 1054300 -404.26132 -404.26132 0.71209946 0.96437485 -0.079647523 1.2515711 -404.26132 0 1054400 -404.26132 -404.26132 -0.18261584 -0.68674195 0.49807157 -0.35917715 -404.26132 0 1054500 -404.26132 -404.26132 -0.80747165 -0.19675365 -2.3185026 0.09284129 -404.26132 0 1054600 -404.26132 -404.26132 -0.19472808 0.077522889 0.083739506 -0.74544663 -404.26132 0 1054700 -404.26132 -404.26132 0.051531956 -0.0036933458 -0.0026817836 0.160971 -404.26132 0 1054800 -404.26132 -404.26132 0.15093061 0.0058634374 0.010415219 0.43651318 -404.26132 0 1054900 -404.26132 -404.26132 -0.0054000175 -0.056900512 -0.061991133 0.10269159 -404.26132 0 1055000 -404.26132 -404.26132 0.048461292 0.010378559 0.0065661608 0.12843916 -404.26132 0 1055100 -404.26132 -404.26132 0.0081133046 0.013697649 0.015791622 -0.0051493572 -404.26132 0 1055200 -404.26132 -404.26132 0.0002418845 0.00033396061 0.00039516529 -3.4723963e-06 -404.26132 0 1055300 -404.26132 -404.26132 7.5564823e-05 8.0976811e-05 7.4929146e-05 7.0788513e-05 -404.26132 0 1055400 -404.26132 -404.26132 4.9887293e-06 4.8050298e-06 4.7975491e-06 5.3636089e-06 -404.26132 0 1055500 -404.26132 -404.26132 -1.6135129e-08 -2.2160176e-08 -1.2039119e-08 -1.4206091e-08 -404.26132 0 1055550 -404.26132 -404.26132 4.7729667e-09 1.6528585e-08 -8.5434417e-09 6.3337571e-09 -404.26132 0 Loop time of 32.544 on 1 procs for 1552 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.253952622 -404.261320193 -404.261320193 Force two-norm initial, final = 1.51925 1.98318e-11 Force max component initial, final = 1.39641 1.41259e-11 Final line search alpha, max atom move = 1 1.41259e-11 Iterations, force evaluations = 1552 3104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.398 | 28.398 | 28.398 | 0.0 | 87.26 Neigh | 1.2247 | 1.2247 | 1.2247 | 0.0 | 3.76 Comm | 0.96777 | 0.96777 | 0.96777 | 0.0 | 2.97 Output | 0.00076175 | 0.00076175 | 0.00076175 | 0.0 | 0.00 Modify | 0.0035541 | 0.0035541 | 0.0035541 | 0.0 | 0.01 Other | | 1.949 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7403 ave 7403 max 7403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43240 ave 43240 max 43240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43240 Ave neighs/atom = 372.759 Neighbor list builds = 148 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 : 1055550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1055550 -404.43573 -404.43573 -344.03354 452.02046 209.59554 -1693.7166 -404.43573 0 1055600 -404.4436 -404.4436 10.809461 -5.5477057 12.24376 25.732329 -404.4436 0 1055700 -404.44394 -404.44394 -4.3455903 -4.9478084 -16.883301 8.7943383 -404.44394 0 1055800 -404.44395 -404.44395 2.1229803 3.0942821 1.3698915 1.9047673 -404.44395 0 1055900 -404.44395 -404.44395 -1.5362963 2.0652996 -2.0241447 -4.6500439 -404.44395 0 1056000 -404.44395 -404.44395 3.3474228 4.4250533 2.3545549 3.2626602 -404.44395 0 1056100 -404.44395 -404.44395 -0.45422837 -0.64215024 -0.091360166 -0.6291747 -404.44395 0 1056200 -404.44395 -404.44395 0.10291201 -0.00055183901 -0.022454381 0.33174224 -404.44395 0 1056300 -404.44395 -404.44395 -0.069093992 -0.063447396 -0.026385753 -0.11744883 -404.44395 0 1056400 -404.44395 -404.44395 0.02349203 -0.0092319101 -0.00069467523 0.080402676 -404.44395 0 1056500 -404.44395 -404.44395 0.0084049276 0.00012735402 -0.00071802203 0.025805451 -404.44395 0 1056600 -404.44395 -404.44395 0.0034833597 0.0067991438 0.0066182793 -0.0029673442 -404.44395 0 1056700 -404.44395 -404.44395 -0.00011278527 0.00040886456 -0.00073699202 -1.0228344e-05 -404.44395 0 1056800 -404.44395 -404.44395 -2.7558342e-08 -7.8937724e-08 -3.6028195e-08 3.2290892e-08 -404.44395 0 1056822 -404.44395 -404.44395 -2.5318355e-08 -5.6113856e-08 -1.6777815e-08 -3.0633956e-09 -404.44395 0 Loop time of 27.0514 on 1 procs for 1272 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.435729469 -404.44395229 -404.44395229 Force two-norm initial, final = 1.57698 5.17633e-11 Force max component initial, final = 1.44783 4.79389e-11 Final line search alpha, max atom move = 1 4.79389e-11 Iterations, force evaluations = 1272 2544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.171 | 23.171 | 23.171 | 0.0 | 85.66 Neigh | 1.3538 | 1.3538 | 1.3538 | 0.0 | 5.00 Comm | 0.72165 | 0.72165 | 0.72165 | 0.0 | 2.67 Output | 0.00060296 | 0.00060296 | 0.00060296 | 0.0 | 0.00 Modify | 0.023361 | 0.023361 | 0.023361 | 0.0 | 0.09 Other | | 1.781 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7412 ave 7412 max 7412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43288 ave 43288 max 43288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43288 Ave neighs/atom = 373.172 Neighbor list builds = 159 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 : 1056822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1056822 -404.6217 -404.6217 -331.51077 424.01809 268.86716 -1687.4176 -404.6217 0 1056900 -404.6301 -404.6301 -11.535527 -0.99052622 12.162049 -45.778105 -404.6301 0 1057000 -404.63023 -404.63023 6.4132228 -7.1962504 14.469221 11.966698 -404.63023 0 1057100 -404.63024 -404.63024 4.5871366 8.1656273 -0.073574543 5.6693571 -404.63024 0 1057200 -404.63024 -404.63024 -0.48450342 -2.5698702 -1.890157 3.006517 -404.63024 0 1057300 -404.63024 -404.63024 1.0764567 0.70549082 0.63371966 1.8901597 -404.63024 0 1057400 -404.63024 -404.63024 0.43446825 0.94139148 1.3598151 -0.99780177 -404.63024 0 1057500 -404.63024 -404.63024 -0.34989693 -0.42533633 -0.60098063 -0.023373837 -404.63024 0 1057600 -404.63024 -404.63024 -0.076382523 -0.082795356 -0.071676067 -0.074676147 -404.63024 0 1057700 -404.63024 -404.63024 -3.6310346e-06 5.0255455e-05 8.3230854e-07 -6.1980867e-05 -404.63024 0 1057800 -404.63024 -404.63024 -1.5592939e-06 -1.4799927e-06 -1.3649042e-06 -1.8329847e-06 -404.63024 0 1057848 -404.63024 -404.63024 -2.3654232e-09 -3.5752889e-09 -2.2219849e-09 -1.2989957e-09 -404.63024 0 Loop time of 21.7584 on 1 procs for 1026 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.621701635 -404.630240972 -404.630240972 Force two-norm initial, final = 1.574 8.0205e-12 Force max component initial, final = 1.44194 3.05344e-12 Final line search alpha, max atom move = 1 3.05344e-12 Iterations, force evaluations = 1026 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.815 | 18.815 | 18.815 | 0.0 | 86.47 Neigh | 1.0451 | 1.0451 | 1.0451 | 0.0 | 4.80 Comm | 0.59083 | 0.59083 | 0.59083 | 0.0 | 2.72 Output | 0.00051761 | 0.00051761 | 0.00051761 | 0.0 | 0.00 Modify | 0.0023363 | 0.0023363 | 0.0023363 | 0.0 | 0.01 Other | | 1.305 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7394 ave 7394 max 7394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43340 ave 43340 max 43340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43340 Ave neighs/atom = 373.621 Neighbor list builds = 120 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1057848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1057848 -404.8041 -404.8041 -324.41012 320.01735 332.37821 -1625.6259 -404.8041 0 1057900 -404.8118 -404.8118 -40.416167 -53.682298 51.839737 -119.40594 -404.8118 0 1058000 -404.81217 -404.81217 -33.767753 -38.894454 -46.941482 -15.467323 -404.81217 0 1058100 -404.81219 -404.81219 -2.8063876 -1.7962752 -7.7419528 1.1190654 -404.81219 0 1058200 -404.81219 -404.81219 -0.037859361 0.22898134 0.37364405 -0.71620347 -404.81219 0 1058300 -404.81219 -404.81219 -1.5540994 -0.6603015 -1.3672754 -2.6347212 -404.81219 0 1058400 -404.81219 -404.81219 -0.0075244088 -0.010006319 -0.0035269662 -0.0090399414 -404.81219 0 1058500 -404.81219 -404.81219 5.2517291e-05 0.00030857748 -4.2446353e-05 -0.00010857925 -404.81219 0 1058516 -404.81219 -404.81219 0.000152467 0.00049400998 3.6584358e-05 -7.3193337e-05 -404.81219 0 Loop time of 14.8252 on 1 procs for 668 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.804098679 -404.812192182 -404.812192182 Force two-norm initial, final = 1.51178 6.44863e-07 Force max component initial, final = 1.38868 4.21794e-07 Final line search alpha, max atom move = 1 4.21794e-07 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.058 | 12.058 | 12.058 | 0.0 | 81.34 Neigh | 1.2566 | 1.2566 | 1.2566 | 0.0 | 8.48 Comm | 0.3855 | 0.3855 | 0.3855 | 0.0 | 2.60 Output | 0.00033927 | 0.00033927 | 0.00033927 | 0.0 | 0.00 Modify | 0.0015738 | 0.0015738 | 0.0015738 | 0.0 | 0.01 Other | | 1.123 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7395 ave 7395 max 7395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43388 ave 43388 max 43388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43388 Ave neighs/atom = 374.034 Neighbor list builds = 147 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 : 1058516 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1058516 -404.9732 -404.9732 -315.76748 158.34702 399.15411 -1504.8036 -404.9732 0 1058600 -404.98006 -404.98006 28.961755 58.054208 49.266415 -20.435357 -404.98006 0 1058700 -404.98017 -404.98017 9.1829012 14.294155 2.037361 11.217188 -404.98017 0 1058800 -404.98017 -404.98017 -1.885697 5.698768 -4.0042356 -7.3516235 -404.98017 0 1058900 -404.98017 -404.98017 -2.1010423 -0.69654998 -5.296604 -0.30997285 -404.98017 0 1059000 -404.98017 -404.98017 0.26468854 0.57183831 1.479566 -1.2573387 -404.98017 0 1059100 -404.98017 -404.98017 0.095398283 -0.08290426 0.043888048 0.32521106 -404.98017 0 1059200 -404.98017 -404.98017 0.09031392 0.16216556 0.059034519 0.04974168 -404.98017 0 1059300 -404.98017 -404.98017 -0.0025156109 0.0024711119 0.02319999 -0.033217935 -404.98017 0 1059400 -404.98017 -404.98017 -4.7873654e-05 -0.0012816023 0.00036034569 0.00077763564 -404.98017 0 1059500 -404.98017 -404.98017 5.2785947e-06 2.2293496e-05 -1.3046535e-05 6.5888221e-06 -404.98017 0 1059600 -404.98017 -404.98017 1.3257022e-05 2.3744593e-05 4.6172215e-06 1.1409252e-05 -404.98017 0 1059700 -404.98017 -404.98017 1.3353031e-08 1.5564416e-08 4.3970915e-10 2.4054968e-08 -404.98017 0 1059777 -404.98017 -404.98017 -2.6857864e-09 1.0109664e-09 -2.8825932e-09 -6.1857325e-09 -404.98017 0 Loop time of 26.7296 on 1 procs for 1261 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.973200525 -404.980174818 -404.980174818 Force two-norm initial, final = 1.39904 9.18026e-12 Force max component initial, final = 1.28509 5.28392e-12 Final line search alpha, max atom move = 1 5.28392e-12 Iterations, force evaluations = 1261 2522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.761 | 22.761 | 22.761 | 0.0 | 85.15 Neigh | 1.1957 | 1.1957 | 1.1957 | 0.0 | 4.47 Comm | 0.84106 | 0.84106 | 0.84106 | 0.0 | 3.15 Output | 0.00058889 | 0.00058889 | 0.00058889 | 0.0 | 0.00 Modify | 0.019153 | 0.019153 | 0.019153 | 0.0 | 0.07 Other | | 1.912 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7396 ave 7396 max 7396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43400 ave 43400 max 43400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43400 Ave neighs/atom = 374.138 Neighbor list builds = 138 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1059777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1059777 -405.11939 -405.11939 -269.47715 -23.887815 475.55686 -1260.1005 -405.11939 0 1059800 -405.12356 -405.12356 -231.52392 -194.29023 34.393263 -534.67478 -405.12356 0 1059900 -405.1245 -405.1245 3.9576382 10.236018 -10.904684 12.54158 -405.1245 0 1060000 -405.12454 -405.12454 -1.8029004 -6.2538592 1.7999852 -0.95482718 -405.12454 0 1060100 -405.12454 -405.12454 6.0119811 10.146014 5.5481148 2.3418144 -405.12454 0 1060200 -405.12454 -405.12454 0.11122191 0.17480893 0.5833068 -0.42444999 -405.12454 0 1060300 -405.12454 -405.12454 -0.073954847 -0.059723919 0.13387688 -0.29601751 -405.12454 0 1060400 -405.12454 -405.12454 0.033696211 0.045755245 0.045667309 0.0096660792 -405.12454 0 1060500 -405.12454 -405.12454 0.0035046759 -0.015790638 -0.016784349 0.043089014 -405.12454 0 1060600 -405.12454 -405.12454 3.4443237e-05 1.2889437e-05 -6.8609403e-07 9.1126368e-05 -405.12454 0 1060700 -405.12454 -405.12454 -4.0583398e-08 -4.936556e-08 -3.6032754e-08 -3.635188e-08 -405.12454 0 1060800 -405.12454 -405.12454 -3.7745794e-09 -4.7080015e-09 -3.8531651e-09 -2.7625716e-09 -405.12454 0 1060842 -405.12454 -405.12454 1.0095679e-09 1.124093e-09 1.9858705e-09 -8.1259718e-11 -405.12454 0 Loop time of 22.5463 on 1 procs for 1065 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.119388284 -405.124540875 -405.124540875 Force two-norm initial, final = 1.20372 2.51493e-12 Force max component initial, final = 1.07582 1.69475e-12 Final line search alpha, max atom move = 1 1.69475e-12 Iterations, force evaluations = 1065 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.775 | 19.775 | 19.775 | 0.0 | 87.71 Neigh | 1.0442 | 1.0442 | 1.0442 | 0.0 | 4.63 Comm | 0.41018 | 0.41018 | 0.41018 | 0.0 | 1.82 Output | 0.00053668 | 0.00053668 | 0.00053668 | 0.0 | 0.00 Modify | 0.0024719 | 0.0024719 | 0.0024719 | 0.0 | 0.01 Other | | 1.313 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7388 ave 7388 max 7388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43388 ave 43388 max 43388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43388 Ave neighs/atom = 374.034 Neighbor list builds = 112 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1060842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1060842 -405.23362 -405.23362 -192.38735 -192.59327 550.83801 -935.4068 -405.23362 0 1060900 -405.23658 -405.23658 -86.099358 -12.859448 -81.52419 -163.91443 -405.23658 0 1061000 -405.23675 -405.23675 -17.947889 -32.955645 -22.429571 1.5415482 -405.23675 0 1061100 -405.23676 -405.23676 1.6351985 -10.918933 3.7361415 12.088387 -405.23676 0 1061200 -405.23676 -405.23676 -4.5312651 -5.2736884 -4.5212855 -3.7988216 -405.23676 0 1061300 -405.23676 -405.23676 -0.28374993 -0.9541903 0.28859821 -0.18565772 -405.23676 0 1061400 -405.23676 -405.23676 -0.18768713 -0.091686139 -0.095572512 -0.37580275 -405.23676 0 1061500 -405.23676 -405.23676 -0.0006365656 -0.00019636867 0.0025874868 -0.004300815 -405.23676 0 1061600 -405.23676 -405.23676 -2.7138164e-05 -2.7507115e-05 -2.756424e-05 -2.6343136e-05 -405.23676 0 1061663 -405.23676 -405.23676 4.4740329e-08 2.7462299e-08 7.3731671e-08 3.3027018e-08 -405.23676 0 Loop time of 17.7601 on 1 procs for 821 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.233617464 -405.236764742 -405.236764742 Force two-norm initial, final = 0.980881 8.70009e-11 Force max component initial, final = 0.798432 6.29082e-11 Final line search alpha, max atom move = 1 6.29082e-11 Iterations, force evaluations = 821 1642 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.73 | 14.73 | 14.73 | 0.0 | 82.94 Neigh | 1.2012 | 1.2012 | 1.2012 | 0.0 | 6.76 Comm | 0.68183 | 0.68183 | 0.68183 | 0.0 | 3.84 Output | 0.00042915 | 0.00042915 | 0.00042915 | 0.0 | 0.00 Modify | 0.0019512 | 0.0019512 | 0.0019512 | 0.0 | 0.01 Other | | 1.145 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7398 ave 7398 max 7398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43352 ave 43352 max 43352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43352 Ave neighs/atom = 373.724 Neighbor list builds = 122 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 : 1061663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1061663 -405.31013 -405.31013 -136.53696 -376.59132 613.50801 -646.52757 -405.31013 0 1061700 -405.31157 -405.31157 -10.699623 -19.97913 -20.995267 8.8755282 -405.31157 0 1061800 -405.31164 -405.31164 -5.7457948 -4.0781376 -8.3217609 -4.837486 -405.31164 0 1061900 -405.31165 -405.31165 2.7205813 4.6222657 3.4745913 0.064886974 -405.31165 0 1062000 -405.31165 -405.31165 0.29391543 -0.22725773 0.22460585 0.88439817 -405.31165 0 1062100 -405.31165 -405.31165 0.38604348 -0.054134993 0.54450515 0.66776029 -405.31165 0 1062200 -405.31165 -405.31165 0.26125304 0.31959465 -0.036874167 0.50103864 -405.31165 0 1062300 -405.31165 -405.31165 0.026621929 0.033459342 0.052121324 -0.0057148787 -405.31165 0 1062400 -405.31165 -405.31165 -0.0013396422 -0.0013525074 -0.0012927169 -0.0013737022 -405.31165 0 1062500 -405.31165 -405.31165 2.9225996e-07 1.053167e-10 1.649171e-07 7.1175745e-07 -405.31165 0 1062600 -405.31165 -405.31165 5.8655816e-08 6.1865879e-08 5.6061718e-08 5.803985e-08 -405.31165 0 1062627 -405.31165 -405.31165 1.1932267e-08 4.2528053e-09 2.29315e-08 8.6124951e-09 -405.31165 0 Loop time of 20.107 on 1 procs for 964 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.310126102 -405.311647854 -405.311647854 Force two-norm initial, final = 0.846726 2.29136e-11 Force max component initial, final = 0.551765 1.95621e-11 Final line search alpha, max atom move = 1 1.95621e-11 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.944 | 17.944 | 17.944 | 0.0 | 89.24 Neigh | 0.5432 | 0.5432 | 0.5432 | 0.0 | 2.70 Comm | 0.45129 | 0.45129 | 0.45129 | 0.0 | 2.24 Output | 0.00048447 | 0.00048447 | 0.00048447 | 0.0 | 0.00 Modify | 0.022566 | 0.022566 | 0.022566 | 0.0 | 0.11 Other | | 1.146 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7378 ave 7378 max 7378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43355 ave 43355 max 43355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43355 Ave neighs/atom = 373.75 Neighbor list builds = 78 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1062627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1062627 -405.34786 -405.34786 -69.665587 -529.27241 638.67862 -318.40298 -405.34786 0 1062700 -405.34843 -405.34843 0.77264328 -2.1135678 -3.0201826 7.4516803 -405.34843 0 1062800 -405.34844 -405.34844 -4.3425544 -4.1885609 -3.8261026 -5.0129997 -405.34844 0 1062900 -405.34844 -405.34844 -3.0815399 -3.3215149 -3.8202913 -2.1028134 -405.34844 0 1063000 -405.34844 -405.34844 0.60019209 0.57552725 1.0543368 0.17071224 -405.34844 0 1063100 -405.34844 -405.34844 0.37584875 0.2744524 -0.099174541 0.95226838 -405.34844 0 1063200 -405.34844 -405.34844 0.15232138 0.16828145 0.33124398 -0.042561271 -405.34844 0 1063239 -405.34844 -405.34844 -0.036762335 -0.13010651 0.037512892 -0.017693387 -405.34844 0 Loop time of 12.8383 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 = -405.347857223 -405.348440857 -405.348440857 Force two-norm initial, final = 0.764175 0.000141503 Force max component initial, final = 0.54501 0.000111067 Final line search alpha, max atom move = 1 0.000111067 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.29 | 11.29 | 11.29 | 0.0 | 87.94 Neigh | 0.44201 | 0.44201 | 0.44201 | 0.0 | 3.44 Comm | 0.31776 | 0.31776 | 0.31776 | 0.0 | 2.48 Output | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.00 Modify | 0.021773 | 0.021773 | 0.021773 | 0.0 | 0.17 Other | | 0.766 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7397 ave 7397 max 7397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43324 ave 43324 max 43324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43324 Ave neighs/atom = 373.483 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1063239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063239 -405.3509 -405.3509 1.8456977 -632.7861 628.53257 9.7906188 -405.3509 0 1063300 -405.3511 -405.3511 0.39977877 -2.1227343 -1.3380262 4.6600968 -405.3511 0 1063400 -405.3511 -405.3511 -0.035595685 -0.16413976 0.70720296 -0.64985026 -405.3511 0 1063500 -405.3511 -405.3511 0.12186938 0.14159031 0.65160733 -0.4275895 -405.3511 0 1063600 -405.3511 -405.3511 -0.033533383 -0.016884721 0.082931096 -0.16664652 -405.3511 0 1063700 -405.3511 -405.3511 0.057873736 0.10230041 0.043767189 0.027553605 -405.3511 0 1063787 -405.3511 -405.3511 0.035413294 0.032133127 0.017407703 0.05669905 -405.3511 0 Loop time of 11.0786 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 = -405.350895925 -405.351099187 -405.351099187 Force two-norm initial, final = 0.76151 6.24753e-05 Force max component initial, final = 0.540016 4.83865e-05 Final line search alpha, max atom move = 1 4.83865e-05 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8965 | 9.8965 | 9.8965 | 0.0 | 89.33 Neigh | 0.092679 | 0.092679 | 0.092679 | 0.0 | 0.84 Comm | 0.22182 | 0.22182 | 0.22182 | 0.0 | 2.00 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.00 Modify | 0.0012896 | 0.0012896 | 0.0012896 | 0.0 | 0.01 Other | | 0.8661 | | | 7.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7397 ave 7397 max 7397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43283 ave 43283 max 43283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43283 Ave neighs/atom = 373.129 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1063787 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1063787 -405.32631 -405.32631 21.286469 -742.78041 632.36239 174.27742 -405.32631 0 1063800 -405.32665 -405.32665 2.6316438 7.4890347 0.09229431 0.31360227 -405.32665 0 1063900 -405.32667 -405.32667 -10.482011 -5.8675644 -12.251881 -13.326587 -405.32667 0 1064000 -405.32667 -405.32667 -0.45724916 -0.064513129 -0.56438005 -0.74285431 -405.32667 0 1064100 -405.32667 -405.32667 0.1222584 0.12755771 0.28926276 -0.050045263 -405.32667 0 1064200 -405.32667 -405.32667 -0.14020777 -0.12061587 -0.14223431 -0.15777313 -405.32667 0 1064300 -405.32667 -405.32667 0.00087723276 0.0015526844 0.0012545189 -0.00017550509 -405.32667 0 1064400 -405.32667 -405.32667 0.00039376783 0.00060977331 0.00023157802 0.00033995216 -405.32667 0 1064500 -405.32667 -405.32667 -4.9609592e-08 -6.5046572e-06 5.833352e-06 5.224764e-07 -405.32667 0 1064600 -405.32667 -405.32667 -4.0709656e-08 -6.0046519e-08 -5.2173597e-08 -9.9088513e-09 -405.32667 0 1064604 -405.32667 -405.32667 7.9867539e-09 6.8387764e-09 -1.2616543e-09 1.838314e-08 -405.32667 0 Loop time of 17.0348 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 = -405.326308345 -405.326670519 -405.326670519 Force two-norm initial, final = 0.848031 1.83769e-11 Force max component initial, final = 0.633886 1.56874e-11 Final line search alpha, max atom move = 1 1.56874e-11 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.797 | 14.797 | 14.797 | 0.0 | 86.86 Neigh | 0.55229 | 0.55229 | 0.55229 | 0.0 | 3.24 Comm | 0.63065 | 0.63065 | 0.63065 | 0.0 | 3.70 Output | 0.00044179 | 0.00044179 | 0.00044179 | 0.0 | 0.00 Modify | 0.022246 | 0.022246 | 0.022246 | 0.0 | 0.13 Other | | 1.033 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7415 ave 7415 max 7415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43342 ave 43342 max 43342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43342 Ave neighs/atom = 373.638 Neighbor list builds = 70 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 : 1064604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1064604 -405.2829 -405.2829 72.760188 -752.72842 596.55016 374.45883 -405.2829 0 1064700 -405.28357 -405.28357 -6.579977 -4.7096765 -1.2501472 -13.780107 -405.28357 0 1064800 -405.28357 -405.28357 -0.13003279 1.547266 0.010010136 -1.9473745 -405.28357 0 1064900 -405.28357 -405.28357 -0.24615567 -0.94996986 0.26481393 -0.053311087 -405.28357 0 1065000 -405.28357 -405.28357 -0.025978628 0.039895808 -0.00091574891 -0.11691594 -405.28357 0 1065055 -405.28357 -405.28357 0.019849103 0.080507332 -0.023764622 0.002804599 -405.28357 0 Loop time of 9.63348 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 = -405.282901345 -405.283571838 -405.283571838 Force two-norm initial, final = 0.886516 0.00010232 Force max component initial, final = 0.642387 6.87376e-05 Final line search alpha, max atom move = 1 6.87376e-05 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3667 | 8.3667 | 8.3667 | 0.0 | 86.85 Neigh | 0.48283 | 0.48283 | 0.48283 | 0.0 | 5.01 Comm | 0.10512 | 0.10512 | 0.10512 | 0.0 | 1.09 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.00 Modify | 0.0010474 | 0.0010474 | 0.0010474 | 0.0 | 0.01 Other | | 0.6776 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43358 ave 43358 max 43358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43358 Ave neighs/atom = 373.776 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1065055 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1065055 -405.23008 -405.23008 89.085523 -708.35043 547.92399 427.68301 -405.23008 0 1065100 -405.2309 -405.2309 6.0334523 17.531346 -56.880973 57.449984 -405.2309 0 1065200 -405.23092 -405.23092 0.25064117 3.4562168 0.83799406 -3.5422873 -405.23092 0 1065300 -405.23092 -405.23092 0.048506076 1.8279595 -0.91191275 -0.77052856 -405.23092 0 1065400 -405.23092 -405.23092 0.067328233 0.9458413 -0.34450164 -0.39935497 -405.23092 0 1065500 -405.23092 -405.23092 -0.17492461 -0.046117152 -0.20251063 -0.27614604 -405.23092 0 1065600 -405.23092 -405.23092 -0.056689633 -0.16599932 -0.11969883 0.11562926 -405.23092 0 1065700 -405.23092 -405.23092 -0.032766167 -0.020120808 0.0031491509 -0.081326845 -405.23092 0 1065800 -405.23092 -405.23092 -0.0043847216 0.017329282 -0.008266433 -0.022217014 -405.23092 0 1065900 -405.23092 -405.23092 -0.00011847485 -0.00028727968 4.8089745e-05 -0.00011623462 -405.23092 0 1066000 -405.23092 -405.23092 -9.5811092e-07 6.3634439e-07 -2.513542e-06 -9.9713514e-07 -405.23092 0 1066100 -405.23092 -405.23092 -3.6155228e-07 9.6043637e-09 -3.4933951e-07 -7.4492171e-07 -405.23092 0 1066200 -405.23092 -405.23092 8.5894976e-09 2.1188032e-08 -3.1145269e-09 7.6949879e-09 -405.23092 0 1066267 -405.23092 -405.23092 1.3402138e-09 -3.70858e-09 -2.15029e-10 7.9442504e-09 -405.23092 0 Loop time of 24.8018 on 1 procs for 1212 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.230079437 -405.230920557 -405.230920557 Force two-norm initial, final = 0.857242 1.16329e-11 Force max component initial, final = 0.604551 6.77952e-12 Final line search alpha, max atom move = 1 6.77952e-12 Iterations, force evaluations = 1212 2424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.234 | 22.234 | 22.234 | 0.0 | 89.65 Neigh | 0.49644 | 0.49644 | 0.49644 | 0.0 | 2.00 Comm | 0.706 | 0.706 | 0.706 | 0.0 | 2.85 Output | 0.0005548 | 0.0005548 | 0.0005548 | 0.0 | 0.00 Modify | 0.02302 | 0.02302 | 0.02302 | 0.0 | 0.09 Other | | 1.342 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7432 ave 7432 max 7432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1066267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066267 -405.17631 -405.17631 104.66993 -623.87775 463.80144 474.08611 -405.17631 0 1066300 -405.17709 -405.17709 37.547495 -1.8704883 61.487649 53.025325 -405.17709 0 1066400 -405.17713 -405.17713 -1.5785788 3.1712801 -1.6936871 -6.2133293 -405.17713 0 1066500 -405.17713 -405.17713 0.23146949 0.093719428 -2.5855631 3.1862521 -405.17713 0 1066600 -405.17713 -405.17713 0.88815663 0.43161021 1.3558609 0.87699883 -405.17713 0 1066700 -405.17713 -405.17713 -0.12261302 -0.031879474 0.045748293 -0.38170788 -405.17713 0 1066800 -405.17713 -405.17713 0.31575154 0.13845684 0.35968129 0.44911647 -405.17713 0 1066900 -405.17713 -405.17713 -0.0061036562 -0.024362757 -0.003587191 0.0096389796 -405.17713 0 1066977 -405.17713 -405.17713 2.14136e-05 -0.0075222224 0.0014843815 0.0061020818 -405.17713 0 Loop time of 14.5701 on 1 procs for 710 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.176312819 -405.17713166 -405.17713166 Force two-norm initial, final = 0.78881 9.01004e-06 Force max component initial, final = 0.532496 6.42294e-06 Final line search alpha, max atom move = 1 6.42294e-06 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.862 | 12.862 | 12.862 | 0.0 | 88.28 Neigh | 0.20596 | 0.20596 | 0.20596 | 0.0 | 1.41 Comm | 0.47059 | 0.47059 | 0.47059 | 0.0 | 3.23 Output | 0.00036001 | 0.00036001 | 0.00036001 | 0.0 | 0.00 Modify | 0.0015817 | 0.0015817 | 0.0015817 | 0.0 | 0.01 Other | | 1.03 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7431 ave 7431 max 7431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43418 ave 43418 max 43418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43418 Ave neighs/atom = 374.293 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1066977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1066977 -405.12857 -405.12857 97.394103 -499.24777 368.50011 422.92997 -405.12857 0 1067000 -405.12912 -405.12912 12.522628 14.857696 10.850727 11.85946 -405.12912 0 1067100 -405.12919 -405.12919 -1.8948258 -0.69396313 -3.7815437 -1.2089705 -405.12919 0 1067200 -405.12919 -405.12919 0.17209237 1.1837464 -1.2016912 0.53422187 -405.12919 0 1067300 -405.12919 -405.12919 0.21715276 0.29528764 0.1181627 0.23800795 -405.12919 0 1067400 -405.12919 -405.12919 0.24859982 0.36357622 0.47198589 -0.089762638 -405.12919 0 1067500 -405.12919 -405.12919 -0.1810311 -0.21548527 -0.20449982 -0.12310823 -405.12919 0 1067600 -405.12919 -405.12919 -0.048361904 -0.072324761 -0.092675213 0.019914261 -405.12919 0 1067632 -405.12919 -405.12919 -0.018378601 -0.042040599 -0.027556893 0.014461687 -405.12919 0 Loop time of 13.6659 on 1 procs for 655 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.128565616 -405.129187924 -405.129187924 Force two-norm initial, final = 0.652087 4.51123e-05 Force max component initial, final = 0.426156 3.58969e-05 Final line search alpha, max atom move = 1 3.58969e-05 Iterations, force evaluations = 655 1310 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.039 | 12.039 | 12.039 | 0.0 | 88.10 Neigh | 0.39591 | 0.39591 | 0.39591 | 0.0 | 2.90 Comm | 0.3583 | 0.3583 | 0.3583 | 0.0 | 2.62 Output | 0.00034213 | 0.00034213 | 0.00034213 | 0.0 | 0.00 Modify | 0.001477 | 0.001477 | 0.001477 | 0.0 | 0.01 Other | | 0.8709 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43406 ave 43406 max 43406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43406 Ave neighs/atom = 374.19 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 : 1067632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1067632 -405.09228 -405.09228 93.996931 -333.13471 265.01311 350.11239 -405.09228 0 1067700 -405.09265 -405.09265 -1.9792827 0.67764145 -6.7612241 0.14573439 -405.09265 0 1067800 -405.09265 -405.09265 0.85593696 1.3462592 0.70862412 0.51292759 -405.09265 0 1067900 -405.09265 -405.09265 -0.92003363 0.85028107 -2.1744294 -1.4359526 -405.09265 0 1068000 -405.09265 -405.09265 -0.078152928 -0.12583895 -0.044508205 -0.064111628 -405.09265 0 1068100 -405.09265 -405.09265 -0.11560692 -0.04589826 -0.10805455 -0.19286795 -405.09265 0 1068200 -405.09265 -405.09265 -0.0084394783 0.010434702 -0.037433992 0.0016808546 -405.09265 0 1068300 -405.09265 -405.09265 -0.025896122 -0.025790599 -0.051756714 -0.00014105324 -405.09265 0 1068400 -405.09265 -405.09265 -9.7416399e-05 -0.0001859466 2.9535062e-05 -0.00013583765 -405.09265 0 1068490 -405.09265 -405.09265 -1.0803329e-07 -7.0980119e-08 4.5676046e-07 -7.0988022e-07 -405.09265 0 Loop time of 17.6774 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 = -405.092280601 -405.0926525 -405.0926525 Force two-norm initial, final = 0.479438 7.35552e-10 Force max component initial, final = 0.298876 6.05966e-10 Final line search alpha, max atom move = 1 6.05966e-10 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.7 | 15.7 | 15.7 | 0.0 | 88.82 Neigh | 0.44358 | 0.44358 | 0.44358 | 0.0 | 2.51 Comm | 0.3908 | 0.3908 | 0.3908 | 0.0 | 2.21 Output | 0.00038671 | 0.00038671 | 0.00038671 | 0.0 | 0.00 Modify | 0.0019627 | 0.0019627 | 0.0019627 | 0.0 | 0.01 Other | | 1.14 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1068490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1068490 -405.07102 -405.07102 30.973528 -216.74059 129.34116 180.32001 -405.07102 0 1068500 -405.07112 -405.07112 -11.377741 -11.985839 11.723888 -33.871271 -405.07112 0 1068600 -405.07114 -405.07114 0.92161884 4.4275042 1.4235126 -3.0861602 -405.07114 0 1068700 -405.07114 -405.07114 0.14634687 -0.74913822 -1.3436772 2.531856 -405.07114 0 1068800 -405.07114 -405.07114 0.054953325 -0.23186276 0.34534984 0.051372892 -405.07114 0 1068900 -405.07114 -405.07114 0.098459046 0.30051548 -0.27354598 0.26840764 -405.07114 0 1069000 -405.07114 -405.07114 0.068048337 0.13765884 0.075450645 -0.0089644757 -405.07114 0 1069100 -405.07114 -405.07114 0.0089083838 -0.011418601 -0.016944437 0.055088189 -405.07114 0 1069200 -405.07114 -405.07114 0.0087775016 0.0083342525 0.0092335013 0.0087647511 -405.07114 0 1069300 -405.07114 -405.07114 -8.1207693e-05 -3.7551274e-05 -0.00011254122 -9.3530587e-05 -405.07114 0 1069400 -405.07114 -405.07114 -3.6213914e-07 -3.3098754e-07 -4.428891e-07 -3.1254078e-07 -405.07114 0 1069412 -405.07114 -405.07114 -6.4133583e-08 1.365761e-06 -1.1047447e-06 -4.5341697e-07 -405.07114 0 Loop time of 18.7179 on 1 procs for 922 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.071022435 -405.07114097 -405.07114097 Force two-norm initial, final = 0.270127 1.79143e-09 Force max component initial, final = 0.185035 1.16612e-09 Final line search alpha, max atom move = 1 1.16612e-09 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.932 | 16.932 | 16.932 | 0.0 | 90.46 Neigh | 0.19127 | 0.19127 | 0.19127 | 0.0 | 1.02 Comm | 0.47058 | 0.47058 | 0.47058 | 0.0 | 2.51 Output | 0.00051713 | 0.00051713 | 0.00051713 | 0.0 | 0.00 Modify | 0.0020978 | 0.0020978 | 0.0020978 | 0.0 | 0.01 Other | | 1.121 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 Neighbor list builds = 23 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 : 1069412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1069412 -405.06655 -405.06655 22.871907 -23.277414 25.85287 66.040264 -405.06655 0 1069500 -405.06657 -405.06657 0.68587735 -0.59878858 1.0000306 1.6563901 -405.06657 0 1069600 -405.06657 -405.06657 -0.7857905 -1.2911732 -0.83633694 -0.22986134 -405.06657 0 1069700 -405.06657 -405.06657 0.12539428 1.3147431 -0.013227779 -0.92533246 -405.06657 0 1069800 -405.06657 -405.06657 0.05836306 -0.061935102 0.098714417 0.13830987 -405.06657 0 1069900 -405.06657 -405.06657 -0.0085348858 0.042252007 0.022367376 -0.09022404 -405.06657 0 1070000 -405.06657 -405.06657 0.0026638402 -0.011994522 0.011585273 0.0084007695 -405.06657 0 1070100 -405.06657 -405.06657 -8.824643e-05 1.1907333e-05 1.1931616e-05 -0.00028857824 -405.06657 0 1070200 -405.06657 -405.06657 6.7647933e-08 -4.1343221e-08 2.2205188e-08 2.2208183e-07 -405.06657 0 1070277 -405.06657 -405.06657 2.7863713e-09 3.3365157e-09 1.0668377e-09 3.9557605e-09 -405.06657 0 Loop time of 17.4441 on 1 procs for 865 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.066554101 -405.066570237 -405.066570237 Force two-norm initial, final = 0.065958 7.77573e-12 Force max component initial, final = 0.0563811 3.37716e-12 Final line search alpha, max atom move = 1 3.37716e-12 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.64 | 15.64 | 15.64 | 0.0 | 89.66 Neigh | 0.068404 | 0.068404 | 0.068404 | 0.0 | 0.39 Comm | 0.38652 | 0.38652 | 0.38652 | 0.0 | 2.22 Output | 0.00037789 | 0.00037789 | 0.00037789 | 0.0 | 0.00 Modify | 0.018192 | 0.018192 | 0.018192 | 0.0 | 0.10 Other | | 1.331 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 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 : 1070277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1070277 -405.07903 -405.07903 -34.099322 104.42973 -87.161886 -119.56581 -405.07903 0 1070300 -405.07907 -405.07907 -8.0032409 -12.551079 -0.10981815 -11.348825 -405.07907 0 1070400 -405.07908 -405.07908 -0.77323987 -1.0513968 1.7312346 -2.9995574 -405.07908 0 1070500 -405.07908 -405.07908 0.60589028 0.56081784 0.30828332 0.94856968 -405.07908 0 1070600 -405.07908 -405.07908 0.053451996 -0.46853011 0.14374023 0.48514587 -405.07908 0 1070700 -405.07908 -405.07908 0.026310324 0.02307793 0.0026355122 0.053217531 -405.07908 0 1070800 -405.07908 -405.07908 -0.014098499 -0.056383822 -0.015618159 0.029706485 -405.07908 0 1070900 -405.07908 -405.07908 -0.010048781 -0.0018197677 -0.001151078 -0.027175497 -405.07908 0 1071000 -405.07908 -405.07908 -0.0074000958 -0.014902926 0.00088992535 -0.0081872871 -405.07908 0 1071100 -405.07908 -405.07908 -4.7909752e-06 -5.8961873e-06 -3.278716e-06 -5.1980223e-06 -405.07908 0 1071200 -405.07908 -405.07908 9.0993721e-09 -6.8840128e-08 6.981864e-08 2.6319604e-08 -405.07908 0 1071300 -405.07908 -405.07908 3.7462609e-09 -2.2612788e-09 -9.643772e-09 2.3143834e-08 -405.07908 0 1071337 -405.07908 -405.07908 2.6256722e-10 8.2185289e-10 -1.30953e-09 1.2753788e-09 -405.07908 0 Loop time of 21.3422 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 = energy tolerance Energy initial, next-to-last, final = -405.079026328 -405.079079464 -405.079079464 Force two-norm initial, final = 0.158606 2.61375e-12 Force max component initial, final = 0.10208 1.11802e-12 Final line search alpha, max atom move = 1 1.11802e-12 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.272 | 19.272 | 19.272 | 0.0 | 90.30 Neigh | 0.10387 | 0.10387 | 0.10387 | 0.0 | 0.49 Comm | 0.49755 | 0.49755 | 0.49755 | 0.0 | 2.33 Output | 0.00053692 | 0.00053692 | 0.00053692 | 0.0 | 0.00 Modify | 0.0024023 | 0.0024023 | 0.0024023 | 0.0 | 0.01 Other | | 1.466 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43414 ave 43414 max 43414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43414 Ave neighs/atom = 374.259 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 : 1071337 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071337 -405.10733 -405.10733 -67.264206 258.55902 -201.79529 -258.55635 -405.10733 0 1071400 -405.10755 -405.10755 22.800541 15.466567 17.413874 35.521183 -405.10755 0 1071500 -405.10756 -405.10756 0.7411121 -0.86226921 1.5373696 1.5482359 -405.10756 0 1071600 -405.10756 -405.10756 0.45930586 0.30376355 0.60504537 0.46910864 -405.10756 0 1071700 -405.10756 -405.10756 0.14997882 0.15103763 0.10405039 0.19484845 -405.10756 0 1071741 -405.10756 -405.10756 -0.044765288 -0.088442539 0.0044568134 -0.05031014 -405.10756 0 Loop time of 8.51024 on 1 procs for 404 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.107330976 -405.107560963 -405.107560963 Force two-norm initial, final = 0.364034 9.94142e-05 Force max component initial, final = 0.22074 7.54928e-05 Final line search alpha, max atom move = 1 7.54928e-05 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3219 | 7.3219 | 7.3219 | 0.0 | 86.04 Neigh | 0.46451 | 0.46451 | 0.46451 | 0.0 | 5.46 Comm | 0.14081 | 0.14081 | 0.14081 | 0.0 | 1.65 Output | 0.00019073 | 0.00019073 | 0.00019073 | 0.0 | 0.00 Modify | 0.00094891 | 0.00094891 | 0.00094891 | 0.0 | 0.01 Other | | 0.5819 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7440 ave 7440 max 7440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43396 ave 43396 max 43396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43396 Ave neighs/atom = 374.103 Neighbor list builds = 46 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1071741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1071741 -405.1489 -405.1489 -86.236464 420.04683 -315.28138 -363.47484 -405.1489 0 1071800 -405.14936 -405.14936 5.3452723 6.6550661 -11.471215 20.851966 -405.14936 0 1071900 -405.14938 -405.14938 3.5450092 12.463217 0.031912465 -1.860102 -405.14938 0 1072000 -405.14938 -405.14938 0.057999403 2.1533982 -0.77762623 -1.2017737 -405.14938 0 1072100 -405.14938 -405.14938 -0.20204037 0.085309617 -0.83834745 0.14691674 -405.14938 0 1072200 -405.14938 -405.14938 -0.047339911 -0.02175191 0.034072764 -0.15434059 -405.14938 0 1072300 -405.14938 -405.14938 -0.031948563 0.045970441 -0.016058511 -0.12575762 -405.14938 0 1072400 -405.14938 -405.14938 0.024725015 -0.0051750162 -0.031347303 0.11069736 -405.14938 0 1072428 -405.14938 -405.14938 -0.040542858 0.0099415944 -0.032055778 -0.099514389 -405.14938 0 Loop time of 14.2717 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 = -405.148898857 -405.149382436 -405.149382436 Force two-norm initial, final = 0.555296 0.000100289 Force max component initial, final = 0.358588 8.4959e-05 Final line search alpha, max atom move = 1 8.4959e-05 Iterations, force evaluations = 687 1374 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.41 | 12.41 | 12.41 | 0.0 | 86.96 Neigh | 0.56726 | 0.56726 | 0.56726 | 0.0 | 3.97 Comm | 0.29578 | 0.29578 | 0.29578 | 0.0 | 2.07 Output | 0.00034046 | 0.00034046 | 0.00034046 | 0.0 | 0.00 Modify | 0.021899 | 0.021899 | 0.021899 | 0.0 | 0.15 Other | | 0.9764 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7441 ave 7441 max 7441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43468 ave 43468 max 43468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43468 Ave neighs/atom = 374.724 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1072428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1072428 -405.19959 -405.19959 -91.224993 568.92469 -398.91817 -443.68151 -405.19959 0 1072500 -405.20029 -405.20029 10.010543 6.9465355 17.72294 5.3621535 -405.20029 0 1072600 -405.2003 -405.2003 -1.4097211 0.20628369 -0.52776119 -3.9076857 -405.2003 0 1072700 -405.2003 -405.2003 -1.0374227 -1.9200502 0.9763922 -2.16861 -405.2003 0 1072800 -405.2003 -405.2003 1.2208405 0.87040267 0.82813579 1.9639831 -405.2003 0 1072900 -405.2003 -405.2003 -0.020633706 -0.076242817 -0.029684439 0.044026139 -405.2003 0 1073000 -405.2003 -405.2003 -0.030727566 -0.030768197 -0.055302244 -0.0061122575 -405.2003 0 1073100 -405.2003 -405.2003 0.015899972 0.019445145 -0.013342249 0.041597021 -405.2003 0 1073200 -405.2003 -405.2003 0.0010180727 0.0012037037 0.0011261219 0.00072439262 -405.2003 0 1073291 -405.2003 -405.2003 3.714599e-09 -3.1659057e-07 2.6066571e-07 6.7068654e-08 -405.2003 0 Loop time of 17.873 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 = -405.199585892 -405.20030421 -405.20030421 Force two-norm initial, final = 0.714861 4.37777e-10 Force max component initial, final = 0.485648 2.70154e-10 Final line search alpha, max atom move = 1 2.70154e-10 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.535 | 15.535 | 15.535 | 0.0 | 86.92 Neigh | 0.56121 | 0.56121 | 0.56121 | 0.0 | 3.14 Comm | 0.6373 | 0.6373 | 0.6373 | 0.0 | 3.57 Output | 0.00038218 | 0.00038218 | 0.00038218 | 0.0 | 0.00 Modify | 0.0019574 | 0.0019574 | 0.0019574 | 0.0 | 0.01 Other | | 1.137 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43520 ave 43520 max 43520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43520 Ave neighs/atom = 375.172 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1073291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1073291 -405.25313 -405.25313 -96.130484 665.88165 -489.34177 -464.93133 -405.25313 0 1073300 -405.25376 -405.25376 -21.196407 222.55151 -168.0042 -118.13653 -405.25376 0 1073400 -405.25396 -405.25396 2.8950709 3.0342526 2.9006477 2.7503124 -405.25396 0 1073500 -405.25397 -405.25397 0.84370864 -2.2458961 2.7289526 2.0480694 -405.25397 0 1073600 -405.25397 -405.25397 -0.11245503 1.4706201 -2.1275792 0.31959401 -405.25397 0 1073700 -405.25397 -405.25397 0.046474472 -0.92741735 0.52995456 0.5368862 -405.25397 0 1073800 -405.25397 -405.25397 0.035725185 -0.067940775 0.20383468 -0.028718347 -405.25397 0 1073900 -405.25397 -405.25397 0.011216702 0.026272625 -0.04528426 0.052661741 -405.25397 0 1074000 -405.25397 -405.25397 0.0050265869 0.13118753 -0.12117946 0.0050716942 -405.25397 0 1074100 -405.25397 -405.25397 0.0013809538 0.00099548221 0.0019961473 0.0011512319 -405.25397 0 1074200 -405.25397 -405.25397 -6.4856736e-08 0.00017848635 0.00029398029 -0.00047266121 -405.25397 0 1074300 -405.25397 -405.25397 -0.00014158178 0.00012353191 -0.00025068515 -0.00029759212 -405.25397 0 1074400 -405.25397 -405.25397 -3.0476726e-06 -5.3924065e-06 -3.127593e-07 -3.4378521e-06 -405.25397 0 1074455 -405.25397 -405.25397 8.0168772e-11 -2.2388769e-08 7.2311021e-09 1.5398173e-08 -405.25397 0 Loop time of 23.8678 on 1 procs for 1164 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.253131429 -405.253966824 -405.253966824 Force two-norm initial, final = 0.819973 3.00679e-11 Force max component initial, final = 0.568374 1.91022e-11 Final line search alpha, max atom move = 1 1.91022e-11 Iterations, force evaluations = 1164 2328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.261 | 21.261 | 21.261 | 0.0 | 89.08 Neigh | 0.45907 | 0.45907 | 0.45907 | 0.0 | 1.92 Comm | 0.56396 | 0.56396 | 0.56396 | 0.0 | 2.36 Output | 0.00058913 | 0.00058913 | 0.00058913 | 0.0 | 0.00 Modify | 0.035311 | 0.035311 | 0.035311 | 0.0 | 0.15 Other | | 1.548 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43576 ave 43576 max 43576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43576 Ave neighs/atom = 375.655 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1074455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1074455 -405.30186 -405.30186 -89.939959 716.02582 -570.94135 -414.90435 -405.30186 0 1074500 -405.30258 -405.30258 -1.6854137 40.12872 -63.917207 18.732246 -405.30258 0 1074600 -405.30261 -405.30261 5.1704991 7.832567 6.2161595 1.4627707 -405.30261 0 1074700 -405.30261 -405.30261 -0.3658889 -0.63895616 -0.046712969 -0.41199756 -405.30261 0 1074800 -405.30261 -405.30261 0.31614327 0.42095265 0.60606758 -0.078590419 -405.30261 0 1074900 -405.30261 -405.30261 0.022488285 -0.049295266 0.13207091 -0.015310785 -405.30261 0 1075000 -405.30261 -405.30261 -0.0003632421 -0.046033557 0.024210641 0.02073319 -405.30261 0 1075018 -405.30261 -405.30261 -0.0030939056 0.033710597 -0.032062735 -0.01092958 -405.30261 0 Loop time of 11.634 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 = -405.301857454 -405.302610453 -405.302610453 Force two-norm initial, final = 0.866365 4.76726e-05 Force max component initial, final = 0.611128 2.8759e-05 Final line search alpha, max atom move = 1 2.8759e-05 Iterations, force evaluations = 563 1126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.22 | 10.22 | 10.22 | 0.0 | 87.84 Neigh | 0.28008 | 0.28008 | 0.28008 | 0.0 | 2.41 Comm | 0.35705 | 0.35705 | 0.35705 | 0.0 | 3.07 Output | 0.0003891 | 0.0003891 | 0.0003891 | 0.0 | 0.00 Modify | 0.02163 | 0.02163 | 0.02163 | 0.0 | 0.19 Other | | 0.7553 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43564 ave 43564 max 43564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43564 Ave neighs/atom = 375.552 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 : 1075018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075018 -405.33647 -405.33647 -47.708013 746.13137 -612.08607 -277.16935 -405.33647 0 1075100 -405.33695 -405.33695 -2.3250083 -20.863473 3.3775461 10.510902 -405.33695 0 1075200 -405.33696 -405.33696 -0.42192155 -0.15588222 2.1721347 -3.2820172 -405.33696 0 1075300 -405.33696 -405.33696 -1.5098501 -0.48859474 -2.3568072 -1.6841483 -405.33696 0 1075400 -405.33696 -405.33696 0.041796624 0.12474386 0.096851705 -0.096205688 -405.33696 0 1075500 -405.33696 -405.33696 -0.052623391 -0.06375967 -0.097042621 0.0029321183 -405.33696 0 1075600 -405.33696 -405.33696 -0.01775537 -0.048126728 -0.016879249 0.011739868 -405.33696 0 1075663 -405.33696 -405.33696 0.0070721053 0.0077362222 0.020249719 -0.0067696252 -405.33696 0 Loop time of 13.2637 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 = -405.336467474 -405.33696061 -405.33696061 Force two-norm initial, final = 0.861101 2.51439e-05 Force max component initial, final = 0.636781 1.72872e-05 Final line search alpha, max atom move = 1 1.72872e-05 Iterations, force evaluations = 645 1290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.749 | 11.749 | 11.749 | 0.0 | 88.58 Neigh | 0.38733 | 0.38733 | 0.38733 | 0.0 | 2.92 Comm | 0.22915 | 0.22915 | 0.22915 | 0.0 | 1.73 Output | 0.00027871 | 0.00027871 | 0.00027871 | 0.0 | 0.00 Modify | 0.0014236 | 0.0014236 | 0.0014236 | 0.0 | 0.01 Other | | 0.8966 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7406 ave 7406 max 7406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43562 ave 43562 max 43562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43562 Ave neighs/atom = 375.534 Neighbor list builds = 37 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 : 1075663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1075663 -405.34766 -405.34766 -25.924131 688.32212 -638.17137 -127.92314 -405.34766 0 1075700 -405.34791 -405.34791 5.8813014 -7.9613792 7.7879369 17.817346 -405.34791 0 1075800 -405.34791 -405.34791 -1.2322735 0.93287416 1.1779015 -5.8075963 -405.34791 0 1075900 -405.34791 -405.34791 -0.15550459 -0.33742065 1.526269 -1.6553621 -405.34791 0 1076000 -405.34791 -405.34791 0.0023049919 -0.13636688 1.7596161 -1.6163342 -405.34791 0 1076100 -405.34791 -405.34791 0.46010422 -0.086265829 1.0792272 0.38735132 -405.34791 0 1076200 -405.34791 -405.34791 -0.0092227601 -0.073187838 0.022777756 0.022741802 -405.34791 0 1076300 -405.34791 -405.34791 -0.0023255856 0.030800895 -0.014728827 -0.023048826 -405.34791 0 1076400 -405.34791 -405.34791 0.0020139025 0.0021607034 0.0019636664 0.0019173377 -405.34791 0 1076446 -405.34791 -405.34791 4.67337e-06 -2.0262534e-06 1.189358e-05 4.1527834e-06 -405.34791 0 Loop time of 15.8315 on 1 procs for 783 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.347656241 -405.347911838 -405.347911838 Force two-norm initial, final = 0.809137 1.10021e-08 Force max component initial, final = 0.587424 1.01535e-08 Final line search alpha, max atom move = 1 1.01535e-08 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.333 | 14.333 | 14.333 | 0.0 | 90.53 Neigh | 0.098871 | 0.098871 | 0.098871 | 0.0 | 0.62 Comm | 0.4015 | 0.4015 | 0.4015 | 0.0 | 2.54 Output | 0.00038624 | 0.00038624 | 0.00038624 | 0.0 | 0.00 Modify | 0.0018423 | 0.0018423 | 0.0018423 | 0.0 | 0.01 Other | | 0.9964 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7406 ave 7406 max 7406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43522 ave 43522 max 43522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43522 Ave neighs/atom = 375.19 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 : 1076446 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1076446 -405.32724 -405.32724 37.995873 591.23342 -656.88565 179.63985 -405.32724 0 1076500 -405.32755 -405.32755 4.9063525 7.9793063 9.6933094 -2.9535581 -405.32755 0 1076600 -405.32755 -405.32755 0.36762773 2.7883593 2.8131175 -4.4985936 -405.32755 0 1076700 -405.32756 -405.32756 -1.0589375 -3.7789107 -3.7211327 4.323231 -405.32756 0 1076800 -405.32756 -405.32756 0.13996738 0.60860866 0.65721735 -0.84592387 -405.32756 0 1076900 -405.32756 -405.32756 -0.74767776 -0.65157113 -0.68181946 -0.9096427 -405.32756 0 1077000 -405.32756 -405.32756 0.13550732 0.16531127 0.15120904 0.090001639 -405.32756 0 1077100 -405.32756 -405.32756 0.0010284957 0.018584302 -0.04868563 0.033186815 -405.32756 0 1077200 -405.32756 -405.32756 0.00025850463 0.0020392799 -0.0012726497 8.8837074e-06 -405.32756 0 1077300 -405.32756 -405.32756 5.7211743e-08 -6.1140647e-08 1.1694522e-07 1.1583066e-07 -405.32756 0 1077400 -405.32756 -405.32756 -9.8961062e-09 -1.1040639e-08 -4.5378625e-09 -1.4109817e-08 -405.32756 0 1077469 -405.32756 -405.32756 4.4120094e-09 -1.3328687e-10 4.7563969e-09 8.6129182e-09 -405.32756 0 Loop time of 21.1496 on 1 procs for 1023 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.32724459 -405.327556107 -405.327556107 Force two-norm initial, final = 0.771802 1.04884e-11 Force max component initial, final = 0.560585 7.34997e-12 Final line search alpha, max atom move = 1 7.34997e-12 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.613 | 18.613 | 18.613 | 0.0 | 88.01 Neigh | 0.52111 | 0.52111 | 0.52111 | 0.0 | 2.46 Comm | 0.76178 | 0.76178 | 0.76178 | 0.0 | 3.60 Output | 0.00048089 | 0.00048089 | 0.00048089 | 0.0 | 0.00 Modify | 0.0023127 | 0.0023127 | 0.0023127 | 0.0 | 0.01 Other | | 1.251 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7397 ave 7397 max 7397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43542 ave 43542 max 43542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43542 Ave neighs/atom = 375.362 Neighbor list builds = 72 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1077469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1077469 -405.26928 -405.26928 107.86183 465.04216 -648.51814 507.06147 -405.26928 0 1077500 -405.27031 -405.27031 -12.738638 -1.8699135 -24.077523 -12.268477 -405.27031 0 1077600 -405.27037 -405.27037 -0.092775264 -5.8802678 -2.6188804 8.2208224 -405.27037 0 1077700 -405.27037 -405.27037 -0.90981015 -1.8220331 -3.0151498 2.1077525 -405.27037 0 1077800 -405.27037 -405.27037 0.70647167 -0.0029020353 1.457694 0.66462302 -405.27037 0 1077900 -405.27037 -405.27037 0.12588738 0.46283676 -0.26575542 0.18058081 -405.27037 0 1078000 -405.27037 -405.27037 0.0017702313 0.014289862 0.031310981 -0.04029015 -405.27037 0 1078100 -405.27037 -405.27037 0.0047995516 0.0076157959 0.0058774958 0.00090536318 -405.27037 0 1078200 -405.27037 -405.27037 0.00025894364 0.00031522648 0.00029211596 0.00016948848 -405.27037 0 1078300 -405.27037 -405.27037 -2.5756882e-08 -2.9005757e-08 -2.8409513e-08 -1.9855376e-08 -405.27037 0 1078321 -405.27037 -405.27037 3.8996155e-08 5.6999172e-08 1.4716029e-08 4.5273263e-08 -405.27037 0 Loop time of 17.5939 on 1 procs for 852 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.269280172 -405.27037434 -405.27037434 Force two-norm initial, final = 0.820554 7.27564e-11 Force max component initial, final = 0.553459 4.86296e-11 Final line search alpha, max atom move = 1 4.86296e-11 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.647 | 15.647 | 15.647 | 0.0 | 88.93 Neigh | 0.45717 | 0.45717 | 0.45717 | 0.0 | 2.60 Comm | 0.32885 | 0.32885 | 0.32885 | 0.0 | 1.87 Output | 0.00052762 | 0.00052762 | 0.00052762 | 0.0 | 0.00 Modify | 0.038758 | 0.038758 | 0.038758 | 0.0 | 0.22 Other | | 1.122 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7387 ave 7387 max 7387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43554 ave 43554 max 43554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43554 Ave neighs/atom = 375.466 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 : 1078321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078321 -405.17255 -405.17255 169.33352 289.93009 -602.93838 821.00885 -405.17255 0 1078400 -405.17488 -405.17488 4.5070445 5.0557622 3.1015455 5.3638257 -405.17488 0 1078500 -405.17494 -405.17494 12.784664 16.382221 9.141615 12.830155 -405.17494 0 1078600 -405.17495 -405.17495 -2.8742944 -1.8381247 -0.33737187 -6.4473865 -405.17495 0 1078700 -405.17495 -405.17495 -0.19853486 -0.20496183 -0.16920718 -0.22143556 -405.17495 0 1078799 -405.17495 -405.17495 0.028240099 0.040125774 0.055040254 -0.010445732 -405.17495 0 Loop time of 10.3934 on 1 procs for 478 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.172549171 -405.174949552 -405.174949552 Force two-norm initial, final = 0.937053 7.57737e-05 Force max component initial, final = 0.70064 4.69908e-05 Final line search alpha, max atom move = 1 4.69908e-05 Iterations, force evaluations = 478 956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5408 | 8.5408 | 8.5408 | 0.0 | 82.18 Neigh | 0.78742 | 0.78742 | 0.78742 | 0.0 | 7.58 Comm | 0.28558 | 0.28558 | 0.28558 | 0.0 | 2.75 Output | 0.00021601 | 0.00021601 | 0.00021601 | 0.0 | 0.00 Modify | 0.0011203 | 0.0011203 | 0.0011203 | 0.0 | 0.01 Other | | 0.7782 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7395 ave 7395 max 7395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43534 ave 43534 max 43534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43534 Ave neighs/atom = 375.293 Neighbor list builds = 85 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 : 1078799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1078799 -405.04025 -405.04025 232.52499 87.159708 -544.00949 1154.4248 -405.04025 0 1078800 -405.04062 -405.04062 -106.88172 -88.03005 -205.6619 -26.953201 -405.04062 0 1078900 -405.04461 -405.04461 2.3328834 -13.058477 4.1765289 15.880598 -405.04461 0 1079000 -405.04464 -405.04464 2.9999058 -0.39888114 14.215705 -4.8171068 -405.04464 0 1079100 -405.04464 -405.04464 -0.51970824 -2.8830582 3.6175691 -2.2936357 -405.04464 0 1079200 -405.04464 -405.04464 -1.1796276 0.22913469 -2.3281441 -1.4398735 -405.04464 0 1079300 -405.04464 -405.04464 -0.43740356 -0.32119856 -0.23880902 -0.75220311 -405.04464 0 1079400 -405.04464 -405.04464 -0.051264511 -0.078770162 -0.061031655 -0.013991716 -405.04464 0 1079500 -405.04464 -405.04464 -0.041647342 -0.039601809 -0.043835708 -0.04150451 -405.04464 0 1079583 -405.04464 -405.04464 0.00072569494 0.0017924604 -0.0036251322 0.0040097567 -405.04464 0 Loop time of 16.6677 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 = -405.040246762 -405.044644107 -405.044644107 Force two-norm initial, final = 1.14373 5.04434e-06 Force max component initial, final = 0.985308 3.42159e-06 Final line search alpha, max atom move = 1 3.42159e-06 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.4 | 14.4 | 14.4 | 0.0 | 86.40 Neigh | 0.73536 | 0.73536 | 0.73536 | 0.0 | 4.41 Comm | 0.49918 | 0.49918 | 0.49918 | 0.0 | 2.99 Output | 0.00038934 | 0.00038934 | 0.00038934 | 0.0 | 0.00 Modify | 0.0017858 | 0.0017858 | 0.0017858 | 0.0 | 0.01 Other | | 1.031 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7394 ave 7394 max 7394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43530 ave 43530 max 43530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43530 Ave neighs/atom = 375.259 Neighbor list builds = 94 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1079583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1079583 -404.88047 -404.88047 297.29697 -85.884581 -475.80701 1453.5825 -404.88047 0 1079600 -404.88613 -404.88613 -87.112536 -160.28371 -101.03213 -0.021768076 -404.88613 0 1079700 -404.88691 -404.88691 -18.596326 -26.942909 -15.110715 -13.735355 -404.88691 0 1079800 -404.88695 -404.88695 -0.71000997 3.0476496 -2.2044119 -2.9732676 -404.88695 0 1079900 -404.88695 -404.88695 -0.34626294 -1.309428 -1.4290618 1.699701 -404.88695 0 1080000 -404.88695 -404.88695 0.5809425 -0.025791594 0.82570495 0.94291414 -404.88695 0 1080100 -404.88695 -404.88695 0.055946842 0.15287294 0.42898617 -0.41401859 -404.88695 0 1080200 -404.88695 -404.88695 0.020295578 0.036862882 0.00841437 0.015609483 -404.88695 0 1080300 -404.88695 -404.88695 0.00045741045 -0.0065881111 -0.0041476752 0.012108018 -404.88695 0 1080400 -404.88695 -404.88695 0.00049734387 0.0068435015 -4.5009552e-05 -0.0053064604 -404.88695 0 1080500 -404.88695 -404.88695 -0.00024984708 -0.0061631039 0.0023542976 0.0030592651 -404.88695 0 1080600 -404.88695 -404.88695 0.00010164828 0.0024761549 -0.001547741 -0.00062346904 -404.88695 0 1080700 -404.88695 -404.88695 -9.5399596e-08 -1.3005845e-06 1.1348836e-06 -1.2049789e-07 -404.88695 0 1080800 -404.88695 -404.88695 -2.7646603e-09 4.5087018e-08 -2.4120211e-08 -2.9260788e-08 -404.88695 0 1080830 -404.88695 -404.88695 8.7076506e-09 3.7983733e-09 -7.2060139e-09 2.9530592e-08 -404.88695 0 Loop time of 25.7874 on 1 procs for 1247 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.880466948 -404.886948417 -404.886948417 Force two-norm initial, final = 1.37341 3.17982e-11 Force max component initial, final = 1.24088 2.52031e-11 Final line search alpha, max atom move = 1 2.52031e-11 Iterations, force evaluations = 1247 2494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.712 | 22.712 | 22.712 | 0.0 | 88.07 Neigh | 0.76641 | 0.76641 | 0.76641 | 0.0 | 2.97 Comm | 0.6264 | 0.6264 | 0.6264 | 0.0 | 2.43 Output | 0.00063491 | 0.00063491 | 0.00063491 | 0.0 | 0.00 Modify | 0.043636 | 0.043636 | 0.043636 | 0.0 | 0.17 Other | | 1.638 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7384 ave 7384 max 7384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43498 ave 43498 max 43498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43498 Ave neighs/atom = 374.983 Neighbor list builds = 90 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1080830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1080830 -404.70282 -404.70282 361.0648 -233.40334 -392.32782 1708.9255 -404.70282 0 1080900 -404.71085 -404.71085 -14.616988 -26.580542 -42.732811 25.462388 -404.71085 0 1081000 -404.711 -404.711 -30.161338 -10.278563 -47.708348 -32.497104 -404.711 0 1081100 -404.711 -404.711 -0.89471509 -2.6700291 -4.2159136 4.2017974 -404.711 0 1081200 -404.71101 -404.71101 -0.1522655 1.6745878 1.5172866 -3.6486709 -404.71101 0 1081300 -404.71101 -404.71101 0.58782551 0.62484692 -0.8166033 1.9552329 -404.71101 0 1081400 -404.71101 -404.71101 0.038077227 0.014439143 0.037217399 0.06257514 -404.71101 0 1081500 -404.71101 -404.71101 -0.019284927 0.019634009 -0.034548566 -0.042940225 -404.71101 0 1081593 -404.71101 -404.71101 0.00031229484 0.0012725368 0.00089840466 -0.0012340569 -404.71101 0 Loop time of 16.7736 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 = -404.702818638 -404.711006474 -404.711006474 Force two-norm initial, final = 1.58339 2.10508e-06 Force max component initial, final = 1.45923 1.08711e-06 Final line search alpha, max atom move = 1 1.08711e-06 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.834 | 13.834 | 13.834 | 0.0 | 82.48 Neigh | 1.3421 | 1.3421 | 1.3421 | 0.0 | 8.00 Comm | 0.54551 | 0.54551 | 0.54551 | 0.0 | 3.25 Output | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.00 Modify | 0.0017617 | 0.0017617 | 0.0017617 | 0.0 | 0.01 Other | | 1.05 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7384 ave 7384 max 7384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43446 ave 43446 max 43446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43446 Ave neighs/atom = 374.534 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 : 1081593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1081593 -404.51726 -404.51726 379.06556 -364.6526 -317.11545 1818.9647 -404.51726 0 1081600 -404.52351 -404.52351 -175.66743 -97.120432 365.63791 -795.51978 -404.52351 0 1081700 -404.52625 -404.52625 9.9405143 8.9037361 27.407138 -6.4893313 -404.52625 0 1081800 -404.52628 -404.52628 2.2342027 -2.883002 5.5151066 4.0705035 -404.52628 0 1081900 -404.52628 -404.52628 0.58340514 2.3831682 2.209406 -2.8423588 -404.52628 0 1082000 -404.52628 -404.52628 0.34681031 -0.001645309 0.45366122 0.58841502 -404.52628 0 1082100 -404.52628 -404.52628 -0.59299738 -1.37468 0.69476908 -1.0990813 -404.52628 0 1082200 -404.52628 -404.52628 0.48368656 0.58032584 0.63245114 0.23828271 -404.52628 0 1082300 -404.52628 -404.52628 -0.11675147 0.013423058 0.03005651 -0.39373398 -404.52628 0 1082400 -404.52628 -404.52628 0.070203189 0.01525918 -0.025601185 0.22095157 -404.52628 0 1082500 -404.52628 -404.52628 0.032456865 -0.0073804738 0.049266866 0.055484203 -404.52628 0 1082600 -404.52628 -404.52628 0.28232995 0.22731581 0.38888557 0.23078847 -404.52628 0 1082700 -404.52628 -404.52628 0.0096866732 0.1648903 0.091348532 -0.22717881 -404.52628 0 1082800 -404.52628 -404.52628 0.0013200486 0.0092300748 0.0080626658 -0.013332595 -404.52628 0 1082900 -404.52628 -404.52628 1.7485939e-06 -1.3189963e-05 1.5615634e-05 2.8201104e-06 -404.52628 0 1083000 -404.52628 -404.52628 -3.3494245e-09 2.8205506e-09 -1.0228913e-08 -2.6399116e-09 -404.52628 0 1083100 -404.52628 -404.52628 -1.7240387e-08 -1.3599577e-08 -2.4044198e-08 -1.4077386e-08 -404.52628 0 1083180 -404.52628 -404.52628 3.2807694e-09 3.7037328e-09 3.7110089e-09 2.4275665e-09 -404.52628 0 Loop time of 33.1207 on 1 procs for 1587 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.51726091 -404.526281317 -404.526281317 Force two-norm initial, final = 1.68454 5.17792e-12 Force max component initial, final = 1.55365 3.17081e-12 Final line search alpha, max atom move = 1 3.17081e-12 Iterations, force evaluations = 1587 3174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.914 | 28.914 | 28.914 | 0.0 | 87.30 Neigh | 1.1658 | 1.1658 | 1.1658 | 0.0 | 3.52 Comm | 0.85971 | 0.85971 | 0.85971 | 0.0 | 2.60 Output | 0.000736 | 0.000736 | 0.000736 | 0.0 | 0.00 Modify | 0.044369 | 0.044369 | 0.044369 | 0.0 | 0.13 Other | | 2.137 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7393 ave 7393 max 7393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43387 ave 43387 max 43387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43387 Ave neighs/atom = 374.026 Neighbor list builds = 142 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1083180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083180 -404.33273 -404.33273 376.04077 -470.63863 -246.95235 1845.7133 -404.33273 0 1083200 -404.34093 -404.34093 37.916224 14.650562 163.66287 -64.56476 -404.34093 0 1083300 -404.34176 -404.34176 -10.028079 1.1953453 -11.445341 -19.834242 -404.34176 0 1083400 -404.34178 -404.34178 1.0075572 0.53793669 0.40364916 2.0810858 -404.34178 0 1083500 -404.34178 -404.34178 -0.16887214 -0.75001679 0.73159613 -0.48819576 -404.34178 0 1083600 -404.34178 -404.34178 0.68909244 1.0063515 -0.74737524 1.808301 -404.34178 0 1083700 -404.34178 -404.34178 -0.11877251 -0.4244163 -0.28193129 0.35003006 -404.34178 0 1083800 -404.34178 -404.34178 -0.025265158 0.19934839 -0.10503048 -0.17011338 -404.34178 0 1083900 -404.34178 -404.34178 -0.061622608 -0.0024782187 0.0037971532 -0.18618676 -404.34178 0 1083952 -404.34178 -404.34178 -0.010447719 -0.003630721 -0.0028878524 -0.024824583 -404.34178 0 Loop time of 16.3756 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 = energy tolerance Energy initial, next-to-last, final = -404.332730404 -404.341784644 -404.341784644 Force two-norm initial, final = 1.71737 2.57006e-05 Force max component initial, final = 1.577 2.12057e-05 Final line search alpha, max atom move = 1 2.12057e-05 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.88 | 13.88 | 13.88 | 0.0 | 84.76 Neigh | 0.95857 | 0.95857 | 0.95857 | 0.0 | 5.85 Comm | 0.39289 | 0.39289 | 0.39289 | 0.0 | 2.40 Output | 0.016702 | 0.016702 | 0.016702 | 0.0 | 0.10 Modify | 0.022171 | 0.022171 | 0.022171 | 0.0 | 0.14 Other | | 1.105 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7393 ave 7393 max 7393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43323 ave 43323 max 43323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43323 Ave neighs/atom = 373.474 Neighbor list builds = 102 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1083952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1083952 -404.15691 -404.15691 368.90262 -496.66672 -192.77703 1796.1516 -404.15691 0 1084000 -404.16487 -404.16487 159.18859 73.228692 137.64816 266.68892 -404.16487 0 1084100 -404.16519 -404.16519 -15.913746 -18.288546 -17.126863 -12.325831 -404.16519 0 1084200 -404.16522 -404.16522 -3.4512432 -4.9183677 2.8408698 -8.2762316 -404.16522 0 1084300 -404.16522 -404.16522 2.617166 0.0070089568 3.9507417 3.8937473 -404.16522 0 1084400 -404.16522 -404.16522 0.11081238 -0.25754111 -0.3421766 0.93215483 -404.16522 0 1084500 -404.16522 -404.16522 0.40242943 -0.1766375 -0.20433658 1.5882624 -404.16522 0 1084600 -404.16522 -404.16522 0.36502405 -0.044262034 -0.091821157 1.2311554 -404.16522 0 1084700 -404.16522 -404.16522 0.2273177 0.54335747 1.0745008 -0.93590514 -404.16522 0 1084800 -404.16522 -404.16522 -0.24957776 0.52961438 -0.64967365 -0.62867402 -404.16522 0 1084900 -404.16522 -404.16522 -0.016180642 0.036432727 0.013544254 -0.098518907 -404.16522 0 1085000 -404.16522 -404.16522 0.096415225 0.083121217 0.087701553 0.11842291 -404.16522 0 1085100 -404.16522 -404.16522 -0.12257357 -0.087214138 -0.084312583 -0.196194 -404.16522 0 1085200 -404.16522 -404.16522 -0.057255296 -0.037753212 -0.061092154 -0.072920524 -404.16522 0 1085300 -404.16522 -404.16522 -0.003709078 0.0016941251 -0.011044653 -0.0017767058 -404.16522 0 1085367 -404.16522 -404.16522 -9.8921943e-06 -2.6597808e-05 -2.6922654e-05 2.3843879e-05 -404.16522 0 Loop time of 30.1735 on 1 procs for 1415 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.156913429 -404.165218925 -404.165218925 Force two-norm initial, final = 1.67382 1.11846e-07 Force max component initial, final = 1.53522 2.30185e-08 Final line search alpha, max atom move = 1 2.30185e-08 Iterations, force evaluations = 1415 2830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.894 | 25.894 | 25.894 | 0.0 | 85.82 Neigh | 1.6535 | 1.6535 | 1.6535 | 0.0 | 5.48 Comm | 0.83355 | 0.83355 | 0.83355 | 0.0 | 2.76 Output | 0.00070143 | 0.00070143 | 0.00070143 | 0.0 | 0.00 Modify | 0.023652 | 0.023652 | 0.023652 | 0.0 | 0.08 Other | | 1.768 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7384 ave 7384 max 7384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43346 ave 43346 max 43346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43346 Ave neighs/atom = 373.672 Neighbor list builds = 204 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1085367 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1085367 -404.16542 -404.16542 -6.5375332 -1.0452882 -5.8667292 -12.700582 -404.16542 0 1085400 -404.16542 -404.16542 0.19151931 -1.145675 2.0268048 -0.30657192 -404.16542 0 1085500 -404.16542 -404.16542 0.045930383 0.57841734 -0.18620885 -0.25441734 -404.16542 0 1085600 -404.16542 -404.16542 0.1190911 -0.0042314863 0.29654628 0.064958502 -404.16542 0 1085700 -404.16542 -404.16542 -0.18703592 -0.010739839 -0.18784052 -0.3625274 -404.16542 0 1085800 -404.16542 -404.16542 -0.0029685369 -0.011968682 -0.012555959 0.01561903 -404.16542 0 1085900 -404.16542 -404.16542 -0.03566256 -0.050386715 -0.0086735613 -0.047927403 -404.16542 0 1086000 -404.16542 -404.16542 -0.015656207 -0.012217449 -0.014882595 -0.019868577 -404.16542 0 1086100 -404.16542 -404.16542 -2.414012e-06 2.4436071e-05 3.7756065e-05 -6.9434172e-05 -404.16542 0 1086200 -404.16542 -404.16542 7.4966671e-09 -3.8760767e-08 6.8633018e-09 5.4387466e-08 -404.16542 0 1086282 -404.16542 -404.16542 1.0265242e-08 4.7403083e-09 1.3022835e-08 1.3032582e-08 -404.16542 0 Loop time of 18.2491 on 1 procs for 915 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.165419486 -404.165419723 -404.165419723 Force two-norm initial, final = 0.0120717 1.64121e-11 Force max component initial, final = 0.0108593 1.11432e-11 Final line search alpha, max atom move = 1 1.11432e-11 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.573 | 16.573 | 16.573 | 0.0 | 90.81 Neigh | 0.0028553 | 0.0028553 | 0.0028553 | 0.0 | 0.02 Comm | 0.45912 | 0.45912 | 0.45912 | 0.0 | 2.52 Output | 0.00046062 | 0.00046062 | 0.00046062 | 0.0 | 0.00 Modify | 0.018331 | 0.018331 | 0.018331 | 0.0 | 0.10 Other | | 1.196 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7384 ave 7384 max 7384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43350 ave 43350 max 43350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43350 Ave neighs/atom = 373.707 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 : 1086282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1086282 -403.99573 -403.99573 321.12725 -539.89744 -161.21563 1664.4948 -403.99573 0 1086300 -404.00195 -404.00195 18.705557 -5.9692939 32.297992 29.787972 -404.00195 0 1086400 -404.0027 -404.0027 -14.351956 28.132773 -1.1195446 -70.069096 -404.0027 0 1086500 -404.00274 -404.00274 -12.128587 -24.222716 11.788249 -23.951295 -404.00274 0 1086600 -404.00274 -404.00274 -4.9628235 -5.3455789 -9.2133661 -0.32952547 -404.00274 0 1086700 -404.00274 -404.00274 -0.18260968 0.32353843 -0.9252951 0.053927635 -404.00274 0 1086800 -404.00274 -404.00274 0.06438442 0.3049994 0.41749165 -0.5293378 -404.00274 0 1086900 -404.00274 -404.00274 0.29513395 0.36112211 0.38824413 0.13603562 -404.00274 0 1087000 -404.00274 -404.00274 -0.018262058 -0.07982433 -0.05031293 0.075351086 -404.00274 0 1087100 -404.00274 -404.00274 0.02119123 -0.010389146 0.010980114 0.062982721 -404.00274 0 1087200 -404.00274 -404.00274 0.0060426471 0.01325331 0.016285611 -0.01141098 -404.00274 0 1087300 -404.00274 -404.00274 -0.0032718401 -0.0025631695 0.00081360997 -0.0080659608 -404.00274 0 1087400 -404.00274 -404.00274 2.2669209e-05 0.00035930342 0.00027220428 -0.00056350007 -404.00274 0 1087412 -404.00274 -404.00274 1.6975989e-05 0.00022259738 -0.00038590698 0.00021423756 -404.00274 0 Loop time of 24.1421 on 1 procs for 1130 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.99573464 -404.002742307 -404.002742307 Force two-norm initial, final = 1.56821 4.24664e-07 Force max component initial, final = 1.42318 3.30043e-07 Final line search alpha, max atom move = 1 3.30043e-07 Iterations, force evaluations = 1130 2260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.716 | 20.716 | 20.716 | 0.0 | 85.81 Neigh | 1.5195 | 1.5195 | 1.5195 | 0.0 | 6.29 Comm | 0.68428 | 0.68428 | 0.68428 | 0.0 | 2.83 Output | 0.0005827 | 0.0005827 | 0.0005827 | 0.0 | 0.00 Modify | 0.0026073 | 0.0026073 | 0.0026073 | 0.0 | 0.01 Other | | 1.22 | | | 5.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7403 ave 7403 max 7403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 Neighbor list builds = 176 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1087412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1087412 -403.85288 -403.85288 285.23389 -512.08414 -124.01936 1491.8052 -403.85288 0 1087500 -403.85834 -403.85834 11.741131 -7.4162906 11.44032 31.199363 -403.85834 0 1087600 -403.8584 -403.8584 -4.1269176 -8.8751806 -0.92914696 -2.5764254 -403.8584 0 1087700 -403.8584 -403.8584 0.11991126 -3.3204523 1.6808671 1.999319 -403.8584 0 1087800 -403.8584 -403.8584 -0.55161487 -1.0253877 -1.4772506 0.84779372 -403.8584 0 1087900 -403.8584 -403.8584 0.0059444297 0.0094767812 -0.015207708 0.023564216 -403.8584 0 1088000 -403.8584 -403.8584 0.0036073957 0.034197078 0.00031691973 -0.02369181 -403.8584 0 1088100 -403.8584 -403.8584 0.0016728796 0.0031849332 -0.013914015 0.01574772 -403.8584 0 1088200 -403.8584 -403.8584 2.2533443e-05 3.1177003e-05 3.8506566e-05 -2.0832394e-06 -403.8584 0 1088300 -403.8584 -403.8584 -7.3451242e-08 2.4593097e-07 -7.3237044e-08 -3.9304765e-07 -403.8584 0 1088400 -403.8584 -403.8584 -6.55119e-09 -5.6076939e-09 2.4472705e-09 -1.6493146e-08 -403.8584 0 1088500 -403.8584 -403.8584 -5.2551227e-09 -2.2443932e-08 -3.6238667e-09 1.030243e-08 -403.8584 0 1088547 -403.8584 -403.8584 1.0370475e-09 2.5996106e-09 2.9786983e-10 2.1366198e-10 -403.8584 0 Loop time of 23.5438 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 = energy tolerance Energy initial, next-to-last, final = -403.852880474 -403.858403763 -403.858403763 Force two-norm initial, final = 1.41071 3.34749e-12 Force max component initial, final = 1.27592 2.22447e-12 Final line search alpha, max atom move = 1 2.22447e-12 Iterations, force evaluations = 1135 2270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.611 | 20.611 | 20.611 | 0.0 | 87.54 Neigh | 0.72393 | 0.72393 | 0.72393 | 0.0 | 3.07 Comm | 0.73312 | 0.73312 | 0.73312 | 0.0 | 3.11 Output | 0.00054669 | 0.00054669 | 0.00054669 | 0.0 | 0.00 Modify | 0.0026252 | 0.0026252 | 0.0026252 | 0.0 | 0.01 Other | | 1.472 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7422 ave 7422 max 7422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 Neighbor list builds = 97 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 : 1088547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1088547 -403.73163 -403.73163 248.34235 -441.33626 -86.05269 1272.416 -403.73163 0 1088600 -403.73548 -403.73548 -9.259104 -12.066579 26.524333 -42.235066 -403.73548 0 1088700 -403.73561 -403.73561 19.148955 44.042072 11.735017 1.6697755 -403.73561 0 1088800 -403.73564 -403.73564 -1.2309553 -3.4708741 1.5576013 -1.7795931 -403.73564 0 1088900 -403.73564 -403.73564 0.27299916 0.1895723 0.29305457 0.33637062 -403.73564 0 1089000 -403.73564 -403.73564 0.20151676 0.3633245 0.42196273 -0.18073696 -403.73564 0 1089100 -403.73564 -403.73564 -0.037945334 -0.031463628 -0.012818274 -0.069554102 -403.73564 0 1089200 -403.73564 -403.73564 0.00076417239 -0.0036065916 -0.0028294512 0.0087285599 -403.73564 0 1089300 -403.73564 -403.73564 2.358626e-06 6.001116e-05 6.8614531e-05 -0.00012154981 -403.73564 0 1089392 -403.73564 -403.73564 -2.5170686e-08 1.634545e-08 7.7585861e-08 -1.6944337e-07 -403.73564 0 Loop time of 18.3605 on 1 procs for 845 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.731629692 -403.735641229 -403.735641229 Force two-norm initial, final = 1.20325 1.60659e-10 Force max component initial, final = 1.08858 1.44948e-10 Final line search alpha, max atom move = 1 1.44948e-10 Iterations, force evaluations = 845 1689 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.304 | 15.304 | 15.304 | 0.0 | 83.35 Neigh | 1.388 | 1.388 | 1.388 | 0.0 | 7.56 Comm | 0.65119 | 0.65119 | 0.65119 | 0.0 | 3.55 Output | 0.00039363 | 0.00039363 | 0.00039363 | 0.0 | 0.00 Modify | 0.0019233 | 0.0019233 | 0.0019233 | 0.0 | 0.01 Other | | 1.015 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7423 ave 7423 max 7423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 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 : 1089392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1089392 -403.63422 -403.63422 202.7765 -362.6533 -55.187945 1026.1708 -403.63422 0 1089400 -403.63626 -403.63626 -24.631586 -4.326256 -24.647302 -44.921201 -403.63626 0 1089500 -403.63683 -403.63683 -8.7782979 -11.032472 -19.098562 3.79614 -403.63683 0 1089600 -403.63683 -403.63683 -1.1936006 -0.57190144 -1.8787564 -1.1301439 -403.63683 0 1089700 -403.63683 -403.63683 -0.76946646 -2.8489352 -1.5019585 2.0424943 -403.63683 0 1089800 -403.63683 -403.63683 0.15059964 0.28311599 0.80271259 -0.63402965 -403.63683 0 1089900 -403.63683 -403.63683 -0.11118481 -0.11950446 -0.012089779 -0.20196019 -403.63683 0 1090000 -403.63683 -403.63683 -0.046985427 0.033605048 -0.091135093 -0.083426236 -403.63683 0 1090100 -403.63683 -403.63683 0.0026515863 0.024898759 0.01927424 -0.03621824 -403.63683 0 1090200 -403.63683 -403.63683 -0.00015883714 0.0013989077 0.00017915815 -0.0020545773 -403.63683 0 1090300 -403.63683 -403.63683 -8.7039281e-06 -3.91193e-06 -1.1268998e-05 -1.0930857e-05 -403.63683 0 1090400 -403.63683 -403.63683 3.9304139e-08 6.6023654e-08 1.6281987e-08 3.5606776e-08 -403.63683 0 1090500 -403.63683 -403.63683 -2.0374036e-10 -1.1726805e-09 2.2254271e-09 -1.6639677e-09 -403.63683 0 1090577 -403.63683 -403.63683 -9.4261572e-10 -2.2503458e-09 2.5575034e-09 -3.1350048e-09 -403.63683 0 Loop time of 24.245 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 = -403.634217515 -403.636833542 -403.636833542 Force two-norm initial, final = 0.971412 4.90551e-12 Force max component initial, final = 0.878128 2.68254e-12 Final line search alpha, max atom move = 1 2.68254e-12 Iterations, force evaluations = 1185 2370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.602 | 21.602 | 21.602 | 0.0 | 89.10 Neigh | 0.51942 | 0.51942 | 0.51942 | 0.0 | 2.14 Comm | 0.55439 | 0.55439 | 0.55439 | 0.0 | 2.29 Output | 0.00062966 | 0.00062966 | 0.00062966 | 0.0 | 0.00 Modify | 0.043617 | 0.043617 | 0.043617 | 0.0 | 0.18 Other | | 1.525 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1090577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1090577 -403.56215 -403.56215 134.95413 -279.20098 -53.631221 737.69458 -403.56215 0 1090600 -403.56344 -403.56344 3.0365204 -13.848966 -4.8150566 27.773584 -403.56344 0 1090700 -403.56356 -403.56356 0.30376588 17.269004 -16.44505 0.087343717 -403.56356 0 1090800 -403.56356 -403.56356 -0.65646807 0.023706555 -4.4853459 2.4922352 -403.56356 0 1090900 -403.56356 -403.56356 -0.12766673 0.64256626 -0.71763175 -0.30793471 -403.56356 0 1091000 -403.56356 -403.56356 0.51928576 -0.068005902 0.85865658 0.7672066 -403.56356 0 1091100 -403.56356 -403.56356 0.11642296 0.013746339 0.11493625 0.2205863 -403.56356 0 1091200 -403.56356 -403.56356 0.00072191416 -0.0065899175 0.0066910962 0.0020645638 -403.56356 0 1091300 -403.56356 -403.56356 -0.0003860415 0.0028192209 0.0057096697 -0.0096870151 -403.56356 0 1091400 -403.56356 -403.56356 -6.3288293e-07 -4.3559609e-07 -4.2142066e-07 -1.0416321e-06 -403.56356 0 1091424 -403.56356 -403.56356 7.9185498e-08 3.0852016e-08 -3.3962463e-08 2.4066694e-07 -403.56356 0 Loop time of 17.6149 on 1 procs for 847 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.562150229 -403.563558295 -403.563558295 Force two-norm initial, final = 0.705726 2.10717e-10 Force max component initial, final = 0.631402 2.05979e-10 Final line search alpha, max atom move = 1 2.05979e-10 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.567 | 15.567 | 15.567 | 0.0 | 88.37 Neigh | 0.69469 | 0.69469 | 0.69469 | 0.0 | 3.94 Comm | 0.35618 | 0.35618 | 0.35618 | 0.0 | 2.02 Output | 0.00049138 | 0.00049138 | 0.00049138 | 0.0 | 0.00 Modify | 0.042692 | 0.042692 | 0.042692 | 0.0 | 0.24 Other | | 0.9541 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 Neighbor list builds = 79 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1091424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1091424 -403.51627 -403.51627 68.030002 -187.40894 -50.18429 441.68324 -403.51627 0 1091500 -403.51682 -403.51682 1.337412 4.3271665 -2.9908162 2.6758857 -403.51682 0 1091600 -403.51683 -403.51683 4.6286585 5.1968685 4.1513542 4.5377529 -403.51683 0 1091700 -403.51683 -403.51683 0.43879786 -0.47623387 -1.5915821 3.3842096 -403.51683 0 1091800 -403.51683 -403.51683 0.76222017 1.2528895 1.1378201 -0.10404904 -403.51683 0 1091900 -403.51683 -403.51683 0.13731593 0.098954909 0.1393602 0.17363267 -403.51683 0 1092000 -403.51683 -403.51683 -0.0041792915 -0.0044150033 -0.0010405379 -0.0070823334 -403.51683 0 1092072 -403.51683 -403.51683 0.00094013578 0.0008509556 -0.00040985553 0.0023793073 -403.51683 0 Loop time of 13.3656 on 1 procs for 648 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.516273306 -403.516829183 -403.516829183 Force two-norm initial, final = 0.432222 2.72451e-06 Force max component initial, final = 0.3781 2.03671e-06 Final line search alpha, max atom move = 1 2.03671e-06 Iterations, force evaluations = 648 1296 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.882 | 11.882 | 11.882 | 0.0 | 88.90 Neigh | 0.28187 | 0.28187 | 0.28187 | 0.0 | 2.11 Comm | 0.31971 | 0.31971 | 0.31971 | 0.0 | 2.39 Output | 0.00028872 | 0.00028872 | 0.00028872 | 0.0 | 0.00 Modify | 0.0015218 | 0.0015218 | 0.0015218 | 0.0 | 0.01 Other | | 0.8805 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 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 : 1092072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092072 -403.49711 -403.49711 33.96852 -65.008892 -27.559532 194.47399 -403.49711 0 1092100 -403.49722 -403.49722 -4.9862097 -6.933187 -21.03097 13.005528 -403.49722 0 1092200 -403.49722 -403.49722 0.26555181 0.7489981 -2.6078412 2.6554985 -403.49722 0 1092300 -403.49722 -403.49722 0.40785074 -0.94037388 2.4025428 -0.23861666 -403.49722 0 1092400 -403.49722 -403.49722 -0.023025499 -0.21083368 0.12142126 0.020335923 -403.49722 0 1092500 -403.49722 -403.49722 0.014678732 0.049167404 -0.053773764 0.048642556 -403.49722 0 1092600 -403.49722 -403.49722 -0.012397604 0.044713884 -0.012602309 -0.069304388 -403.49722 0 1092700 -403.49722 -403.49722 0.015869898 0.0027234207 0.020945089 0.023941183 -403.49722 0 1092800 -403.49722 -403.49722 -0.0056594291 -0.0055232258 -0.0049648267 -0.0064902347 -403.49722 0 1092895 -403.49722 -403.49722 1.9276147e-06 -2.8151782e-06 5.4520475e-06 3.1459747e-06 -403.49722 0 Loop time of 16.6022 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 = -403.497114231 -403.497223468 -403.497223468 Force two-norm initial, final = 0.185742 1.75374e-08 Force max component initial, final = 0.166491 4.66772e-09 Final line search alpha, max atom move = 1 4.66772e-09 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.982 | 14.982 | 14.982 | 0.0 | 90.24 Neigh | 0.13818 | 0.13818 | 0.13818 | 0.0 | 0.83 Comm | 0.41691 | 0.41691 | 0.41691 | 0.0 | 2.51 Output | 0.00037766 | 0.00037766 | 0.00037766 | 0.0 | 0.00 Modify | 0.0018888 | 0.0018888 | 0.0018888 | 0.0 | 0.01 Other | | 1.063 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43248 ave 43248 max 43248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43248 Ave neighs/atom = 372.828 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 : 1092895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1092895 -403.50517 -403.50517 -31.773242 31.453225 -16.328997 -110.44395 -403.50517 0 1092900 -403.50519 -403.50519 -6.5799924 8.1707834 -28.374048 0.46328697 -403.50519 0 1093000 -403.50521 -403.50521 -2.1308075 2.5957783 -6.2823403 -2.7058605 -403.50521 0 1093100 -403.50521 -403.50521 0.19969503 0.58959738 -0.8426141 0.85210182 -403.50521 0 1093200 -403.50521 -403.50521 -0.022391769 0.070764265 -0.29930111 0.16136154 -403.50521 0 1093300 -403.50521 -403.50521 -0.023909829 -0.24446203 0.038277119 0.13445543 -403.50521 0 1093400 -403.50521 -403.50521 0.16904493 0.14167861 0.15910642 0.20634976 -403.50521 0 1093500 -403.50521 -403.50521 -9.4248477e-05 0.036334844 0.058602504 -0.095220093 -403.50521 0 1093600 -403.50521 -403.50521 0.00072277453 0.021178625 -0.015893946 -0.0031163556 -403.50521 0 1093700 -403.50521 -403.50521 0.00019080387 -0.001018875 -0.00066561243 0.0022568991 -403.50521 0 1093800 -403.50521 -403.50521 5.5760459e-08 -3.4096276e-07 2.1473166e-07 2.9351248e-07 -403.50521 0 1093900 -403.50521 -403.50521 7.9192685e-08 9.8882668e-08 1.0423604e-07 3.445935e-08 -403.50521 0 1093910 -403.50521 -403.50521 6.0097936e-09 7.6236558e-09 6.2047338e-09 4.2009912e-09 -403.50521 0 Loop time of 20.4188 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 = -403.505174065 -403.505205684 -403.505205684 Force two-norm initial, final = 0.10347 1.24063e-11 Force max component initial, final = 0.094556 6.52668e-12 Final line search alpha, max atom move = 1 6.52668e-12 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.516 | 18.516 | 18.516 | 0.0 | 90.68 Neigh | 0.11321 | 0.11321 | 0.11321 | 0.0 | 0.55 Comm | 0.37484 | 0.37484 | 0.37484 | 0.0 | 1.84 Output | 0.00056243 | 0.00056243 | 0.00056243 | 0.0 | 0.00 Modify | 0.0023236 | 0.0023236 | 0.0023236 | 0.0 | 0.01 Other | | 1.412 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43232 ave 43232 max 43232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43232 Ave neighs/atom = 372.69 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 : 1093910 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1093910 -403.54023 -403.54023 -59.265383 142.67576 16.307465 -336.77937 -403.54023 0 1094000 -403.54055 -403.54055 -6.6338109 -9.7458952 -21.698943 11.543406 -403.54055 0 1094100 -403.54056 -403.54056 1.8133916 4.334899 -0.060493401 1.1657691 -403.54056 0 1094200 -403.54056 -403.54056 -0.091966407 -0.29840561 -2.5466838 2.5691901 -403.54056 0 1094300 -403.54056 -403.54056 -0.12961318 -0.061771253 -0.14518865 -0.18187964 -403.54056 0 1094400 -403.54056 -403.54056 -0.14654718 -0.086538173 -0.16510054 -0.18800283 -403.54056 0 1094500 -403.54056 -403.54056 0.00018001893 0.0020002316 0.0023726813 -0.0038328561 -403.54056 0 1094600 -403.54056 -403.54056 1.3662889e-06 7.0024144e-07 8.746283e-07 2.5239971e-06 -403.54056 0 1094631 -403.54056 -403.54056 2.4161836e-07 2.7234022e-07 3.6896588e-07 8.3548979e-08 -403.54056 0 Loop time of 15.2288 on 1 procs for 721 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.540229327 -403.540557858 -403.540557858 Force two-norm initial, final = 0.327696 1.0772e-09 Force max component initial, final = 0.288324 3.15866e-10 Final line search alpha, max atom move = 1 3.15866e-10 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.323 | 13.323 | 13.323 | 0.0 | 87.48 Neigh | 0.65562 | 0.65562 | 0.65562 | 0.0 | 4.31 Comm | 0.24471 | 0.24471 | 0.24471 | 0.0 | 1.61 Output | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.00 Modify | 0.0016232 | 0.0016232 | 0.0016232 | 0.0 | 0.01 Other | | 1.004 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43272 ave 43272 max 43272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43272 Ave neighs/atom = 373.034 Neighbor list builds = 86 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1094631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1094631 -403.60186 -403.60186 -130.96088 217.78545 30.565811 -641.2339 -403.60186 0 1094700 -403.60284 -403.60284 12.20759 35.310131 2.7802569 -1.4676179 -403.60284 0 1094800 -403.60288 -403.60288 -1.3796807 1.3224547 -4.8494657 -0.61203104 -403.60288 0 1094900 -403.60288 -403.60288 -1.2915189 -0.3488597 -2.9614155 -0.56428154 -403.60288 0 1095000 -403.60288 -403.60288 0.15264831 0.24283832 -0.037640306 0.25274692 -403.60288 0 1095100 -403.60288 -403.60288 0.041983123 -0.021878463 -0.0044138672 0.1522417 -403.60288 0 1095200 -403.60288 -403.60288 -0.0012025461 -0.0043036703 0.0035229519 -0.00282692 -403.60288 0 1095300 -403.60288 -403.60288 0.00021526953 6.0665671e-05 0.00028418272 0.00030096021 -403.60288 0 1095400 -403.60288 -403.60288 4.66317e-06 3.9549523e-06 4.7496722e-06 5.2848854e-06 -403.60288 0 1095427 -403.60288 -403.60288 -3.0807212e-08 -3.9757917e-08 -8.1206533e-09 -4.4543065e-08 -403.60288 0 Loop time of 16.6732 on 1 procs for 796 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.60185742 -403.60287791 -403.60287791 Force two-norm initial, final = 0.603495 5.96801e-11 Force max component initial, final = 0.548938 3.81333e-11 Final line search alpha, max atom move = 1 3.81333e-11 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.706 | 14.706 | 14.706 | 0.0 | 88.20 Neigh | 0.68203 | 0.68203 | 0.68203 | 0.0 | 4.09 Comm | 0.3034 | 0.3034 | 0.3034 | 0.0 | 1.82 Output | 0.00039625 | 0.00039625 | 0.00039625 | 0.0 | 0.00 Modify | 0.0018079 | 0.0018079 | 0.0018079 | 0.0 | 0.01 Other | | 0.9797 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7442 ave 7442 max 7442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43288 ave 43288 max 43288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43288 Ave neighs/atom = 373.172 Neighbor list builds = 82 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1095427 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1095427 -403.68917 -403.68917 -174.65271 318.48625 48.370972 -890.81536 -403.68917 0 1095500 -403.69114 -403.69114 -2.7472251 -14.915183 11.346113 -4.6726055 -403.69114 0 1095600 -403.69118 -403.69118 -1.7388184 -2.8769123 -1.7333224 -0.60622049 -403.69118 0 1095700 -403.69118 -403.69118 -1.598994 -1.7046008 -2.0074593 -1.0849219 -403.69118 0 1095800 -403.69118 -403.69118 -4.0021776 -3.8432101 -3.5472853 -4.6160374 -403.69118 0 1095900 -403.69118 -403.69118 0.14927543 0.14448173 0.21327383 0.090070723 -403.69118 0 1096000 -403.69118 -403.69118 0.15804136 0.16714729 0.13245534 0.17452144 -403.69118 0 1096100 -403.69118 -403.69118 -0.032798352 -0.015644517 0.0071950077 -0.089945545 -403.69118 0 1096200 -403.69118 -403.69118 0.002236582 0.005049508 0.001090609 0.00056962909 -403.69118 0 1096286 -403.69118 -403.69118 8.2509566e-06 6.5592084e-06 9.0061463e-06 9.1875152e-06 -403.69118 0 Loop time of 18.0041 on 1 procs for 859 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.689170808 -403.691182368 -403.691182368 Force two-norm initial, final = 0.843338 1.6844e-08 Force max component initial, final = 0.762493 7.86458e-09 Final line search alpha, max atom move = 1 7.86458e-09 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.637 | 15.637 | 15.637 | 0.0 | 86.85 Neigh | 0.7345 | 0.7345 | 0.7345 | 0.0 | 4.08 Comm | 0.48866 | 0.48866 | 0.48866 | 0.0 | 2.71 Output | 0.00038791 | 0.00038791 | 0.00038791 | 0.0 | 0.00 Modify | 0.0019825 | 0.0019825 | 0.0019825 | 0.0 | 0.01 Other | | 1.142 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7441 ave 7441 max 7441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43272 ave 43272 max 43272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43272 Ave neighs/atom = 373.034 Neighbor list builds = 84 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1096286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1096286 -403.80085 -403.80085 -226.56522 385.65738 69.523301 -1134.8763 -403.80085 0 1096300 -403.80351 -403.80351 37.729632 -59.663765 40.673951 132.17871 -403.80351 0 1096400 -403.80406 -403.80406 21.049619 5.1781071 -3.5378182 61.508567 -403.80406 0 1096500 -403.80412 -403.80412 3.2188832 -8.4802791 -6.4092675 24.546196 -403.80412 0 1096600 -403.80414 -403.80414 -1.8855342 15.788978 -4.6568919 -16.788689 -403.80414 0 1096700 -403.80415 -403.80415 -2.8058659 0.68372691 -4.3989958 -4.7023289 -403.80415 0 1096800 -403.80415 -403.80415 -0.56515353 1.1753632 -3.5668912 0.69606742 -403.80415 0 1096900 -403.80415 -403.80415 -0.0068155538 0.68753895 -2.2682661 1.5602805 -403.80415 0 1097000 -403.80415 -403.80415 -0.24207111 -0.1881739 -0.3137472 -0.22429222 -403.80415 0 1097100 -403.80415 -403.80415 -0.071338632 -0.0037504705 -0.091631862 -0.11863356 -403.80415 0 1097200 -403.80415 -403.80415 -0.0011279134 0.0032144522 0.002145184 -0.0087433764 -403.80415 0 1097300 -403.80415 -403.80415 -3.3033422e-07 -5.5511766e-06 -2.7846934e-06 7.3448674e-06 -403.80415 0 1097400 -403.80415 -403.80415 -2.2775135e-08 -2.9689189e-08 1.3281686e-08 -5.1917902e-08 -403.80415 0 1097500 -403.80415 -403.80415 -8.3894671e-09 -3.5808286e-09 -2.1508706e-08 -7.8866745e-11 -403.80415 0 1097558 -403.80415 -403.80415 7.2634956e-09 9.80859e-09 -4.7531909e-09 1.6735088e-08 -403.80415 0 Loop time of 27.7819 on 1 procs for 1272 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.800846558 -403.804148323 -403.804148323 Force two-norm initial, final = 1.06889 1.78007e-11 Force max component initial, final = 0.971222 1.43231e-11 Final line search alpha, max atom move = 1 1.43231e-11 Iterations, force evaluations = 1272 2544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.255 | 23.255 | 23.255 | 0.0 | 83.71 Neigh | 1.9333 | 1.9333 | 1.9333 | 0.0 | 6.96 Comm | 0.88655 | 0.88655 | 0.88655 | 0.0 | 3.19 Output | 0.017032 | 0.017032 | 0.017032 | 0.0 | 0.06 Modify | 0.023242 | 0.023242 | 0.023242 | 0.0 | 0.08 Other | | 1.667 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7431 ave 7431 max 7431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43264 ave 43264 max 43264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43264 Ave neighs/atom = 372.966 Neighbor list builds = 250 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 : 1097558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1097558 -403.93523 -403.93523 -258.66554 456.52116 97.173794 -1329.6916 -403.93523 0 1097600 -403.93951 -403.93951 -166.27213 -167.82926 -196.23363 -134.7535 -403.93951 0 1097700 -403.93983 -403.93983 19.954089 9.2031346 26.391522 24.267609 -403.93983 0 1097800 -403.93989 -403.93989 4.1252475 0.10217089 5.4163364 6.8572351 -403.93989 0 1097900 -403.9399 -403.9399 -2.9573985 -6.0352298 -1.6230414 -1.2139242 -403.9399 0 1098000 -403.9399 -403.9399 -0.245226 0.42110244 2.0412078 -3.1979882 -403.9399 0 1098100 -403.9399 -403.9399 -0.89731358 -1.1260774 -1.8350399 0.26917652 -403.9399 0 1098200 -403.9399 -403.9399 -0.12094826 0.35583236 0.20410114 -0.92277827 -403.9399 0 1098300 -403.9399 -403.9399 -0.049101798 0.021767161 0.12416883 -0.29324139 -403.9399 0 1098400 -403.9399 -403.9399 -0.023818543 -0.0058098615 -0.040437599 -0.02520817 -403.9399 0 1098500 -403.9399 -403.9399 -0.00019945351 0.00082157128 -0.00050990918 -0.00091002264 -403.9399 0 1098600 -403.9399 -403.9399 4.089714e-05 0.00077792289 -0.00065907999 3.8485221e-06 -403.9399 0 1098632 -403.9399 -403.9399 2.6240984e-05 2.5501349e-05 2.5529162e-05 2.769244e-05 -403.9399 0 Loop time of 22.8479 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 = -403.935230315 -403.93989994 -403.93989994 Force two-norm initial, final = 1.25548 5.31419e-08 Force max component initial, final = 1.13768 2.36964e-08 Final line search alpha, max atom move = 1 2.36964e-08 Iterations, force evaluations = 1074 2148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.49 | 19.49 | 19.49 | 0.0 | 85.30 Neigh | 1.2838 | 1.2838 | 1.2838 | 0.0 | 5.62 Comm | 0.72403 | 0.72403 | 0.72403 | 0.0 | 3.17 Output | 0.00056744 | 0.00056744 | 0.00056744 | 0.0 | 0.00 Modify | 0.0024397 | 0.0024397 | 0.0024397 | 0.0 | 0.01 Other | | 1.347 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7421 ave 7421 max 7421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43240 ave 43240 max 43240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43240 Ave neighs/atom = 372.759 Neighbor list builds = 148 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1098632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1098632 -404.08982 -404.08982 -310.07468 466.45777 128.38934 -1525.0712 -404.08982 0 1098700 -404.09591 -404.09591 -4.4733104 19.324463 -57.002774 24.258379 -404.09591 0 1098800 -404.09599 -404.09599 -0.42767658 -2.8079875 -6.1405732 7.665531 -404.09599 0 1098900 -404.096 -404.096 1.2288848 1.5315736 1.704414 0.45066689 -404.096 0 1099000 -404.096 -404.096 -2.6531361 -3.7102041 -0.36889247 -3.8803117 -404.096 0 1099100 -404.096 -404.096 2.1483696 0.2352547 3.7363076 2.4735466 -404.096 0 1099200 -404.096 -404.096 0.69701805 1.4549616 1.1896339 -0.55354133 -404.096 0 1099300 -404.096 -404.096 0.017352275 0.063158149 0.058579226 -0.069680549 -404.096 0 1099400 -404.096 -404.096 -0.008685603 -0.0090350516 -0.0080849177 -0.0089368397 -404.096 0 1099500 -404.096 -404.096 5.7790757e-07 9.4545757e-07 1.1112481e-06 -3.2298296e-07 -404.096 0 1099600 -404.096 -404.096 -3.0593709e-09 4.1476902e-10 -3.4209806e-08 2.4616924e-08 -404.096 0 1099700 -404.096 -404.096 -8.5601958e-09 -2.1941874e-09 -1.7126654e-08 -6.3597458e-09 -404.096 0 1099741 -404.096 -404.096 6.7024859e-09 1.1904192e-08 9.172393e-09 -9.6912708e-10 -404.096 0 Loop time of 23.2577 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 = -404.089821175 -404.09599845 -404.09599845 Force two-norm initial, final = 1.4254 1.32644e-11 Force max component initial, final = 1.3045 1.01773e-11 Final line search alpha, max atom move = 1 1.01773e-11 Iterations, force evaluations = 1109 2218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.077 | 20.077 | 20.077 | 0.0 | 86.32 Neigh | 0.79069 | 0.79069 | 0.79069 | 0.0 | 3.40 Comm | 0.75617 | 0.75617 | 0.75617 | 0.0 | 3.25 Output | 0.000525 | 0.000525 | 0.000525 | 0.0 | 0.00 Modify | 0.0024405 | 0.0024405 | 0.0024405 | 0.0 | 0.01 Other | | 1.631 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7403 ave 7403 max 7403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43232 ave 43232 max 43232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43232 Ave neighs/atom = 372.69 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 : 1099741 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1099741 -404.26093 -404.26093 -340.67327 453.6238 160.97389 -1636.6175 -404.26093 0 1099800 -404.26788 -404.26788 -74.837546 -102.9459 -57.127932 -64.438802 -404.26788 0 1099900 -404.26828 -404.26828 -27.38226 -46.329954 -41.252171 5.4353438 -404.26828 0 1100000 -404.26834 -404.26834 -6.1329455 -10.162675 -3.2920394 -4.9441216 -404.26834 0 1100100 -404.26834 -404.26834 -4.1903878 -3.5647739 -9.6319975 0.6256081 -404.26834 0 1100200 -404.26834 -404.26834 -0.74252558 -0.43919244 -0.90191179 -0.88647252 -404.26834 0 1100300 -404.26834 -404.26834 -0.18760608 0.25490095 0.12073667 -0.93845585 -404.26834 0 1100400 -404.26834 -404.26834 -0.13634517 0.032796238 0.058000902 -0.49983264 -404.26834 0 1100500 -404.26834 -404.26834 -0.097387681 -0.18081121 -0.0011752785 -0.11017656 -404.26834 0 1100513 -404.26834 -404.26834 0.099889867 0.11180991 0.069608347 0.11825134 -404.26834 0 Loop time of 17.3504 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 = energy tolerance Energy initial, next-to-last, final = -404.260934542 -404.268343436 -404.268343436 Force two-norm initial, final = 1.52243 0.000160157 Force max component initial, final = 1.39948 0.000101135 Final line search alpha, max atom move = 1 0.000101135 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.138 | 14.138 | 14.138 | 0.0 | 81.48 Neigh | 1.6554 | 1.6554 | 1.6554 | 0.0 | 9.54 Comm | 0.58373 | 0.58373 | 0.58373 | 0.0 | 3.36 Output | 0.016681 | 0.016681 | 0.016681 | 0.0 | 0.10 Modify | 0.018018 | 0.018018 | 0.018018 | 0.0 | 0.10 Other | | 0.9387 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7412 ave 7412 max 7412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43248 ave 43248 max 43248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43248 Ave neighs/atom = 372.828 Neighbor list builds = 200 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 : 1100513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1100513 -404.44299 -404.44299 -344.25126 450.50326 211.51303 -1694.7701 -404.44299 0 1100600 -404.45108 -404.45108 -34.299366 -21.355276 -21.10926 -60.433563 -404.45108 0 1100700 -404.45119 -404.45119 -11.622045 -11.672633 -11.749455 -11.444046 -404.45119 0 1100800 -404.45123 -404.45123 -3.7156132 6.4562115 -12.132355 -5.4706959 -404.45123 0 1100900 -404.45123 -404.45123 3.2036435 5.1405228 2.5747089 1.8956987 -404.45123 0 1101000 -404.45123 -404.45123 0.35613648 -0.34246062 3.4083077 -1.9974376 -404.45123 0 1101100 -404.45123 -404.45123 0.34789872 0.33773476 0.24938572 0.45657566 -404.45123 0 1101200 -404.45123 -404.45123 0.027059235 -0.1617646 0.43444518 -0.19150287 -404.45123 0 1101300 -404.45123 -404.45123 -0.12707267 -0.15668247 -0.1662573 -0.058278236 -404.45123 0 1101400 -404.45123 -404.45123 -0.041694763 -0.062457029 -0.066519239 0.003891978 -404.45123 0 1101500 -404.45123 -404.45123 -0.0084059109 -3.034964e-05 0.00097394749 -0.026161331 -404.45123 0 1101575 -404.45123 -404.45123 0.0006040538 0.0024992198 0.0041181516 -0.00480521 -404.45123 0 Loop time of 23.9137 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 = energy tolerance Energy initial, next-to-last, final = -404.442985705 -404.451230763 -404.451230763 Force two-norm initial, final = 1.57781 8.7626e-06 Force max component initial, final = 1.44871 4.10845e-06 Final line search alpha, max atom move = 1 4.10845e-06 Iterations, force evaluations = 1062 2124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.507 | 19.507 | 19.507 | 0.0 | 81.57 Neigh | 2.1705 | 2.1705 | 2.1705 | 0.0 | 9.08 Comm | 0.67694 | 0.67694 | 0.67694 | 0.0 | 2.83 Output | 0.00054622 | 0.00054622 | 0.00054622 | 0.0 | 0.00 Modify | 0.0024781 | 0.0024781 | 0.0024781 | 0.0 | 0.01 Other | | 1.556 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7403 ave 7403 max 7403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43304 ave 43304 max 43304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43304 Ave neighs/atom = 373.31 Neighbor list builds = 277 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 : 1101575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1101575 -404.62894 -404.62894 -331.29514 420.91456 271.04403 -1685.844 -404.62894 0 1101600 -404.63644 -404.63644 46.992081 27.47137 102.36711 11.13776 -404.63644 0 1101700 -404.63746 -404.63746 -6.4277678 -0.16259149 -25.888387 6.7676753 -404.63746 0 1101800 -404.63748 -404.63748 -2.4974888 -3.0214581 2.7083195 -7.1793278 -404.63748 0 1101900 -404.63748 -404.63748 2.8329458 6.3420512 2.0191818 0.13760433 -404.63748 0 1102000 -404.63748 -404.63748 1.7367234 0.30799568 1.7984832 3.1036914 -404.63748 0 1102100 -404.63748 -404.63748 -0.79641081 -0.29123492 -1.4342356 -0.66376188 -404.63748 0 1102200 -404.63748 -404.63748 0.081267874 0.11459439 0.029653569 0.099555667 -404.63748 0 1102300 -404.63748 -404.63748 -3.8741381e-05 -0.0024269279 0.0028159915 -0.00050528775 -404.63748 0 1102400 -404.63748 -404.63748 -6.9159484e-06 -8.1663156e-06 -7.9473986e-06 -4.6341308e-06 -404.63748 0 1102500 -404.63748 -404.63748 -6.4131026e-08 -2.4005182e-07 1.755334e-07 -1.2787467e-07 -404.63748 0 1102501 -404.63748 -404.63748 7.3461792e-08 -2.9055402e-08 6.8105343e-08 1.8133544e-07 -404.63748 0 Loop time of 19.6128 on 1 procs for 926 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.628937779 -404.63748363 -404.63748363 Force two-norm initial, final = 1.57235 1.78058e-10 Force max component initial, final = 1.44058 1.54991e-10 Final line search alpha, max atom move = 1 1.54991e-10 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.891 | 16.891 | 16.891 | 0.0 | 86.12 Neigh | 0.76743 | 0.76743 | 0.76743 | 0.0 | 3.91 Comm | 0.42166 | 0.42166 | 0.42166 | 0.0 | 2.15 Output | 0.0004909 | 0.0004909 | 0.0004909 | 0.0 | 0.00 Modify | 0.0020778 | 0.0020778 | 0.0020778 | 0.0 | 0.01 Other | | 1.531 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7394 ave 7394 max 7394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43340 ave 43340 max 43340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43340 Ave neighs/atom = 373.621 Neighbor list builds = 99 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1102501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1102501 -404.81097 -404.81097 -323.58028 315.42461 334.8536 -1621.019 -404.81097 0 1102600 -404.81891 -404.81891 6.6193545 -16.128668 -8.2217454 44.208476 -404.81891 0 1102700 -404.81902 -404.81902 -1.114536 -21.28677 10.391088 7.5520739 -404.81902 0 1102800 -404.81902 -404.81902 2.600677 2.4273853 -3.5872974 8.9619432 -404.81902 0 1102900 -404.81902 -404.81902 0.83635737 1.376854 0.84546187 0.28675624 -404.81902 0 1103000 -404.81902 -404.81902 -0.93979258 -0.91915026 0.78685081 -2.6870783 -404.81902 0 1103100 -404.81902 -404.81902 0.090285394 0.051788655 0.04502122 0.17404631 -404.81902 0 1103200 -404.81902 -404.81902 -0.10298625 0.010401475 -0.27055231 -0.048807914 -404.81902 0 1103300 -404.81902 -404.81902 -0.089486764 -0.1448953 -0.10074208 -0.02282291 -404.81902 0 1103400 -404.81902 -404.81902 -0.0097611898 -0.010234907 -0.034068288 0.015019625 -404.81902 0 1103500 -404.81902 -404.81902 -0.0023599764 -0.004924798 -0.0044553666 0.0023002353 -404.81902 0 1103600 -404.81902 -404.81902 -4.1453209e-05 5.1542398e-06 -8.0163883e-05 -4.9349983e-05 -404.81902 0 1103700 -404.81902 -404.81902 -4.6267207e-07 -8.1015118e-07 -2.1608531e-07 -3.6177972e-07 -404.81902 0 1103800 -404.81902 -404.81902 -1.428935e-08 -1.6527886e-08 -7.0574409e-09 -1.9282723e-08 -404.81902 0 1103860 -404.81902 -404.81902 -7.4409728e-09 -4.7588044e-09 -1.0956336e-08 -6.6077784e-09 -404.81902 0 Loop time of 28.5275 on 1 procs for 1359 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.810971702 -404.81902315 -404.81902315 Force two-norm initial, final = 1.50752 1.34277e-11 Force max component initial, final = 1.38472 9.35602e-12 Final line search alpha, max atom move = 1 9.35602e-12 Iterations, force evaluations = 1359 2718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.774 | 24.774 | 24.774 | 0.0 | 86.84 Neigh | 1.1953 | 1.1953 | 1.1953 | 0.0 | 4.19 Comm | 0.70952 | 0.70952 | 0.70952 | 0.0 | 2.49 Output | 0.00063252 | 0.00063252 | 0.00063252 | 0.0 | 0.00 Modify | 0.0031674 | 0.0031674 | 0.0031674 | 0.0 | 0.01 Other | | 1.845 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7395 ave 7395 max 7395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43388 ave 43388 max 43388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43388 Ave neighs/atom = 374.034 Neighbor list builds = 124 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 : 1103860 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1103860 -404.97932 -404.97932 -317.43792 144.54229 400.95424 -1497.8103 -404.97932 0 1103900 -404.98569 -404.98569 5.4381004 -2.8267862 -25.118615 44.259702 -404.98569 0 1104000 -404.98619 -404.98619 16.574078 12.107738 66.091923 -28.477426 -404.98619 0 1104100 -404.98623 -404.98623 -3.6872791 -2.9803176 0.61793966 -8.6994595 -404.98623 0 1104200 -404.98623 -404.98623 -0.42999922 -1.4799954 -1.9432707 2.1332685 -404.98623 0 1104300 -404.98623 -404.98623 2.6686872 1.9110842 5.5827319 0.51224533 -404.98623 0 1104400 -404.98623 -404.98623 -0.1646063 0.5197548 -0.78808392 -0.22548979 -404.98623 0 1104500 -404.98623 -404.98623 -0.030505863 -0.044716767 -0.23010468 0.18330386 -404.98623 0 1104600 -404.98623 -404.98623 0.045058497 -0.073160856 0.015345008 0.19299134 -404.98623 0 1104700 -404.98623 -404.98623 -0.014427635 -0.066599646 0.053358633 -0.030041892 -404.98623 0 1104800 -404.98623 -404.98623 0.014784361 0.024847623 0.01014769 0.0093577691 -404.98623 0 1104900 -404.98623 -404.98623 -0.0097400119 -0.01028149 -0.0058747009 -0.013063844 -404.98623 0 1105000 -404.98623 -404.98623 -1.6782097e-05 -1.6670272e-05 -1.6617515e-05 -1.7058503e-05 -404.98623 0 1105100 -404.98623 -404.98623 4.0578947e-09 -7.3250163e-09 -3.1595728e-08 5.1094429e-08 -404.98623 0 1105200 -404.98623 -404.98623 -2.2863499e-09 -1.4287132e-09 3.340078e-09 -8.7704144e-09 -404.98623 0 1105231 -404.98623 -404.98623 2.2161059e-09 -1.2848747e-09 7.725413e-09 2.0777935e-10 -404.98623 0 Loop time of 29.7634 on 1 procs for 1371 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.979322979 -404.986234524 -404.986234524 Force two-norm initial, final = 1.39229 7.09644e-12 Force max component initial, final = 1.2791 6.59479e-12 Final line search alpha, max atom move = 1 6.59479e-12 Iterations, force evaluations = 1371 2742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.326 | 25.326 | 25.326 | 0.0 | 85.09 Neigh | 1.7767 | 1.7767 | 1.7767 | 0.0 | 5.97 Comm | 0.82305 | 0.82305 | 0.82305 | 0.0 | 2.77 Output | 0.00067115 | 0.00067115 | 0.00067115 | 0.0 | 0.00 Modify | 0.02352 | 0.02352 | 0.02352 | 0.0 | 0.08 Other | | 1.814 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7396 ave 7396 max 7396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43400 ave 43400 max 43400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43400 Ave neighs/atom = 374.138 Neighbor list builds = 225 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 : 1105231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1105231 -405.12437 -405.12437 -267.36787 -30.776791 478.2535 -1249.5803 -405.12437 0 1105300 -405.12925 -405.12925 22.673051 -22.479046 26.593487 63.904713 -405.12925 0 1105400 -405.12944 -405.12944 6.1529269 6.5830293 7.1340512 4.7417001 -405.12944 0 1105500 -405.12945 -405.12945 -1.5953713 2.4341824 -4.248028 -2.9722683 -405.12945 0 1105600 -405.12945 -405.12945 -0.0029204622 -0.32454558 -0.031884228 0.34766842 -405.12945 0 1105700 -405.12945 -405.12945 -0.22539656 -0.14790772 0.034320103 -0.56260205 -405.12945 0 1105800 -405.12945 -405.12945 -0.055847074 -0.082254545 0.17528594 -0.26057262 -405.12945 0 1105900 -405.12945 -405.12945 -0.081389843 -0.066677941 -0.12567123 -0.051820355 -405.12945 0 1106000 -405.12945 -405.12945 0.0018022788 0.0018749214 0.0016680597 0.0018638552 -405.12945 0 1106006 -405.12945 -405.12945 7.7227483e-05 -7.7537993e-05 0.00026694512 4.2275324e-05 -405.12945 0 Loop time of 16.6032 on 1 procs for 775 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.124372338 -405.129447238 -405.129447238 Force two-norm initial, final = 1.19576 1.76649e-06 Force max component initial, final = 1.06683 3.58046e-07 Final line search alpha, max atom move = 1 3.58046e-07 Iterations, force evaluations = 775 1550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.245 | 14.245 | 14.245 | 0.0 | 85.79 Neigh | 0.83077 | 0.83077 | 0.83077 | 0.0 | 5.00 Comm | 0.47808 | 0.47808 | 0.47808 | 0.0 | 2.88 Output | 0.00039673 | 0.00039673 | 0.00039673 | 0.0 | 0.00 Modify | 0.0017939 | 0.0017939 | 0.0017939 | 0.0 | 0.01 Other | | 1.048 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7388 ave 7388 max 7388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43388 ave 43388 max 43388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43388 Ave neighs/atom = 374.034 Neighbor list builds = 102 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1106006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1106006 -405.23717 -405.23717 -189.77878 -199.75079 553.26903 -922.85456 -405.23717 0 1106100 -405.24018 -405.24018 -24.984401 -48.114367 -11.340239 -15.498597 -405.24018 0 1106200 -405.24024 -405.24024 2.8396205 2.6765499 5.1324513 0.70986036 -405.24024 0 1106300 -405.24024 -405.24024 -2.6464799 -3.0440037 -6.6835815 1.7881454 -405.24024 0 1106400 -405.24024 -405.24024 -4.4165423 -2.8612741 -8.1103609 -2.277992 -405.24024 0 1106500 -405.24024 -405.24024 -0.29850543 -0.38819909 -0.072757029 -0.43456017 -405.24024 0 1106600 -405.24024 -405.24024 0.082919131 0.18373876 -0.086687133 0.15170577 -405.24024 0 1106700 -405.24024 -405.24024 0.018502151 0.06911244 -0.08381267 0.070206683 -405.24024 0 1106800 -405.24024 -405.24024 -0.028105849 -0.060511988 -0.040893343 0.017087784 -405.24024 0 1106900 -405.24024 -405.24024 0.0087985069 0.0062320254 -0.0018433713 0.022006866 -405.24024 0 1107000 -405.24024 -405.24024 0.013390287 0.013660338 0.011381484 0.015129038 -405.24024 0 1107100 -405.24024 -405.24024 0.014956627 0.0036060591 0.025879466 0.015384356 -405.24024 0 1107200 -405.24024 -405.24024 -5.8149961e-07 9.3168588e-06 9.8889771e-06 -2.0950335e-05 -405.24024 0 1107300 -405.24024 -405.24024 6.031361e-08 5.5188438e-08 3.5659882e-08 9.0092508e-08 -405.24024 0 1107400 -405.24024 -405.24024 -1.5925594e-08 8.2086904e-10 -1.6050745e-08 -3.2546905e-08 -405.24024 0 1107430 -405.24024 -405.24024 1.5171068e-09 4.0452121e-09 3.8023706e-09 -3.2962623e-09 -405.24024 0 Loop time of 29.7945 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 = -405.237167214 -405.240240461 -405.240240461 Force two-norm initial, final = 0.973255 9.38815e-12 Force max component initial, final = 0.787712 3.45252e-12 Final line search alpha, max atom move = 1 3.45252e-12 Iterations, force evaluations = 1424 2848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.38 | 26.38 | 26.38 | 0.0 | 88.54 Neigh | 1.0002 | 1.0002 | 1.0002 | 0.0 | 3.36 Comm | 0.56658 | 0.56658 | 0.56658 | 0.0 | 1.90 Output | 0.00068903 | 0.00068903 | 0.00068903 | 0.0 | 0.00 Modify | 0.023684 | 0.023684 | 0.023684 | 0.0 | 0.08 Other | | 1.823 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7398 ave 7398 max 7398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43352 ave 43352 max 43352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43352 Ave neighs/atom = 373.724 Neighbor list builds = 116 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1107430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1107430 -405.31211 -405.31211 -133.70988 -383.29574 615.3275 -633.16141 -405.31211 0 1107500 -405.31354 -405.31354 7.60322 7.2189671 16.395064 -0.80437095 -405.31354 0 1107600 -405.31357 -405.31357 0.76453441 3.1169204 3.2215366 -4.0448537 -405.31357 0 1107700 -405.31357 -405.31357 1.1643695 4.2300352 0.51569506 -1.2526219 -405.31357 0 1107800 -405.31357 -405.31357 -0.13784978 -0.12768012 -0.068323112 -0.21754611 -405.31357 0 1107900 -405.31357 -405.31357 -0.0022713878 -0.015612802 0.011768571 -0.0029699324 -405.31357 0 1108000 -405.31357 -405.31357 -0.00081330531 -0.00038109845 -0.00090608898 -0.0011527285 -405.31357 0 1108100 -405.31357 -405.31357 -1.9354643e-08 1.2103535e-06 -4.9660016e-07 -7.718173e-07 -405.31357 0 1108200 -405.31357 -405.31357 -2.0947975e-09 -5.0906798e-09 -3.2892221e-09 2.0955094e-09 -405.31357 0 1108265 -405.31357 -405.31357 7.9230535e-09 4.5593247e-09 8.9768397e-09 1.0232996e-08 -405.31357 0 Loop time of 17.5102 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 = -405.312106481 -405.313574201 -405.313574201 Force two-norm initial, final = 0.841685 1.53084e-11 Force max component initial, final = 0.540355 8.73424e-12 Final line search alpha, max atom move = 1 8.73424e-12 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.635 | 15.635 | 15.635 | 0.0 | 89.29 Neigh | 0.49744 | 0.49744 | 0.49744 | 0.0 | 2.84 Comm | 0.35863 | 0.35863 | 0.35863 | 0.0 | 2.05 Output | 0.00038743 | 0.00038743 | 0.00038743 | 0.0 | 0.00 Modify | 0.001977 | 0.001977 | 0.001977 | 0.0 | 0.01 Other | | 1.017 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7378 ave 7378 max 7378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43343 ave 43343 max 43343 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43343 Ave neighs/atom = 373.647 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 : 1108265 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108265 -405.34833 -405.34833 -66.978556 -534.79178 639.49727 -305.64116 -405.34833 0 1108300 -405.34887 -405.34887 9.6951948 7.5162835 11.31844 10.25086 -405.34887 0 1108400 -405.3489 -405.3489 1.8845667 1.0888928 0.32454216 4.2402653 -405.3489 0 1108500 -405.3489 -405.3489 -1.1445053 -3.9687339 -1.5687767 2.1039946 -405.3489 0 1108600 -405.3489 -405.3489 -0.0082233156 -0.14776558 -0.42183554 0.54493117 -405.3489 0 1108700 -405.3489 -405.3489 0.25753634 0.20636131 0.27576995 0.29047776 -405.3489 0 1108800 -405.3489 -405.3489 0.038139246 -0.0080714099 0.037791802 0.084697345 -405.3489 0 1108900 -405.3489 -405.3489 0.065506264 -0.014129444 0.096983591 0.11366465 -405.3489 0 1108906 -405.3489 -405.3489 0.073775246 0.17188718 0.0044712384 0.044967314 -405.3489 0 Loop time of 13.2718 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 = energy tolerance Energy initial, next-to-last, final = -405.348333806 -405.348896607 -405.348896607 Force two-norm initial, final = 0.763239 0.000187339 Force max component initial, final = 0.545708 0.000146734 Final line search alpha, max atom move = 1 0.000146734 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.694 | 11.694 | 11.694 | 0.0 | 88.11 Neigh | 0.41546 | 0.41546 | 0.41546 | 0.0 | 3.13 Comm | 0.27349 | 0.27349 | 0.27349 | 0.0 | 2.06 Output | 0.00034285 | 0.00034285 | 0.00034285 | 0.0 | 0.00 Modify | 0.021932 | 0.021932 | 0.021932 | 0.0 | 0.17 Other | | 0.8668 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7397 ave 7397 max 7397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43320 ave 43320 max 43320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43320 Ave neighs/atom = 373.448 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 : 1108906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1108906 -405.35012 -405.35012 -8.1238292 -636.46841 627.33294 -15.236015 -405.35012 0 1109000 -405.35032 -405.35032 0.98997355 0.71468707 1.561591 0.6936426 -405.35032 0 1109100 -405.35032 -405.35032 0.24408841 0.099421419 -0.30366912 0.93651292 -405.35032 0 1109157 -405.35032 -405.35032 -0.063032687 -0.21600293 -0.046124442 0.073029308 -405.35032 0 Loop time of 5.11321 on 1 procs for 251 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 = -405.350118392 -405.35031954 -405.35031954 Force two-norm initial, final = 0.76305 0.000229265 Force max component initial, final = 0.543159 0.000184399 Final line search alpha, max atom move = 1 0.000184399 Iterations, force evaluations = 251 502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5329 | 4.5329 | 4.5329 | 0.0 | 88.65 Neigh | 0.069643 | 0.069643 | 0.069643 | 0.0 | 1.36 Comm | 0.18447 | 0.18447 | 0.18447 | 0.0 | 3.61 Output | 9.8705e-05 | 9.8705e-05 | 9.8705e-05 | 0.0 | 0.00 Modify | 0.00058794 | 0.00058794 | 0.00058794 | 0.0 | 0.01 Other | | 0.3255 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7397 ave 7397 max 7397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43287 ave 43287 max 43287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43287 Ave neighs/atom = 373.164 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 : 1109157 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109157 -405.32455 -405.32455 35.345713 -744.69398 632.14221 218.5889 -405.32455 0 1109200 -405.32493 -405.32493 1.0721421 -6.5417712 10.329673 -0.57147589 -405.32493 0 1109300 -405.32494 -405.32494 -2.5318836 2.1586033 -5.6788754 -4.0753788 -405.32494 0 1109400 -405.32494 -405.32494 -0.38387592 -0.87071572 -0.18356759 -0.097344438 -405.32494 0 1109500 -405.32494 -405.32494 0.075501386 0.0042552056 0.10582596 0.11642299 -405.32494 0 1109563 -405.32494 -405.32494 0.003801894 0.0047530009 0.047729257 -0.041076576 -405.32494 0 Loop time of 8.57432 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 = -405.324552349 -405.324944153 -405.324944153 Force two-norm initial, final = 0.856791 7.13086e-05 Force max component initial, final = 0.635514 4.07185e-05 Final line search alpha, max atom move = 1 4.07185e-05 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2075 | 7.2075 | 7.2075 | 0.0 | 84.06 Neigh | 0.49351 | 0.49351 | 0.49351 | 0.0 | 5.76 Comm | 0.25884 | 0.25884 | 0.25884 | 0.0 | 3.02 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.00 Modify | 0.021322 | 0.021322 | 0.021322 | 0.0 | 0.25 Other | | 0.593 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7415 ave 7415 max 7415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43346 ave 43346 max 43346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43346 Ave neighs/atom = 373.672 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1109563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1109563 -405.28058 -405.28058 73.921681 -752.03149 594.24787 379.54866 -405.28058 0 1109600 -405.28122 -405.28122 2.5213178 -45.996996 38.974538 14.586412 -405.28122 0 1109700 -405.28126 -405.28126 4.9475063 4.2977098 -0.96474069 11.50955 -405.28126 0 1109800 -405.28126 -405.28126 2.2156044 0.98082162 1.7455684 3.920423 -405.28126 0 1109900 -405.28126 -405.28126 -2.6985811 -2.302379 0.16002373 -5.9533879 -405.28126 0 1110000 -405.28126 -405.28126 0.019937286 0.093913667 -0.15720406 0.12310225 -405.28126 0 1110100 -405.28126 -405.28126 0.017653491 0.03783134 0.017393432 -0.0022642996 -405.28126 0 1110143 -405.28126 -405.28126 0.010332164 0.026118771 -0.00031702085 0.0051947434 -405.28126 0 Loop time of 12.5712 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 = -405.280580317 -405.281261144 -405.281261144 Force two-norm initial, final = 0.886714 2.55064e-05 Force max component initial, final = 0.641794 2.23004e-05 Final line search alpha, max atom move = 1 2.23004e-05 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.814 | 10.814 | 10.814 | 0.0 | 86.02 Neigh | 0.74413 | 0.74413 | 0.74413 | 0.0 | 5.92 Comm | 0.34057 | 0.34057 | 0.34057 | 0.0 | 2.71 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.00 Modify | 0.0013154 | 0.0013154 | 0.0013154 | 0.0 | 0.01 Other | | 0.6709 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43366 ave 43366 max 43366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43366 Ave neighs/atom = 373.845 Neighbor list builds = 92 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1110143 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1110143 -405.22754 -405.22754 89.552016 -705.84593 544.77374 429.72824 -405.22754 0 1110200 -405.22836 -405.22836 -3.4970713 -11.41849 -3.3773596 4.3046353 -405.22836 0 1110300 -405.22838 -405.22838 1.4501033 4.7419923 -1.9397702 1.5480879 -405.22838 0 1110400 -405.22838 -405.22838 -1.133478 -0.58597738 -1.4703854 -1.3440711 -405.22838 0 1110500 -405.22838 -405.22838 0.57238271 1.0356929 0.027055493 0.65439972 -405.22838 0 1110600 -405.22838 -405.22838 -0.046544644 -0.13654263 -0.1462757 0.1431844 -405.22838 0 1110700 -405.22838 -405.22838 0.037809165 -0.06473821 0.0029491918 0.17521651 -405.22838 0 1110800 -405.22838 -405.22838 0.060741976 0.045445983 0.041834575 0.094945369 -405.22838 0 1110900 -405.22838 -405.22838 0.039300344 0.0067152584 0.048307985 0.062877788 -405.22838 0 1111000 -405.22838 -405.22838 0.021089362 0.046488273 0.019409527 -0.0026297149 -405.22838 0 1111100 -405.22838 -405.22838 0.012216475 0.0086486992 0.021437578 0.006563149 -405.22838 0 1111200 -405.22838 -405.22838 0.077449438 0.083287595 0.071279745 0.077780975 -405.22838 0 1111294 -405.22838 -405.22838 -0.0050626018 -0.010309587 -0.0083128219 0.0034346036 -405.22838 0 Loop time of 23.6287 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 = energy tolerance Energy initial, next-to-last, final = -405.227537836 -405.228382774 -405.228382774 Force two-norm initial, final = 0.855108 1.20717e-05 Force max component initial, final = 0.602416 8.80273e-06 Final line search alpha, max atom move = 1 8.80273e-06 Iterations, force evaluations = 1151 2302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.934 | 20.934 | 20.934 | 0.0 | 88.60 Neigh | 0.56058 | 0.56058 | 0.56058 | 0.0 | 2.37 Comm | 0.67644 | 0.67644 | 0.67644 | 0.0 | 2.86 Output | 0.00055909 | 0.00055909 | 0.00055909 | 0.0 | 0.00 Modify | 0.022926 | 0.022926 | 0.022926 | 0.0 | 0.10 Other | | 1.434 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7432 ave 7432 max 7432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 56 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1111294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1111294 -405.17386 -405.17386 104.55255 -619.80026 460.02069 473.43723 -405.17386 0 1111300 -405.17443 -405.17443 32.873034 34.457571 49.525089 14.636441 -405.17443 0 1111400 -405.17467 -405.17467 1.3447372 -9.7645736 17.651661 -3.8528757 -405.17467 0 1111500 -405.17467 -405.17467 -3.4426354 -5.7147153 -1.9480283 -2.6651626 -405.17467 0 1111600 -405.17467 -405.17467 0.56697696 -1.0977126 3.6657573 -0.86711374 -405.17467 0 1111700 -405.17467 -405.17467 -1.4578788 -1.2260467 -1.1968754 -1.9507144 -405.17467 0 1111800 -405.17467 -405.17467 0.19881777 0.13490631 0.13563703 0.32590996 -405.17467 0 1111900 -405.17467 -405.17467 0.067051177 0.099485435 0.11603541 -0.01436732 -405.17467 0 1112000 -405.17467 -405.17467 0.18525343 0.14614868 0.17677316 0.23283844 -405.17467 0 1112045 -405.17467 -405.17467 0.025908323 0.048979067 -0.033855465 0.062601366 -405.17467 0 Loop time of 15.5023 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 = energy tolerance Energy initial, next-to-last, final = -405.173857669 -405.174672304 -405.174672304 Force two-norm initial, final = 0.784526 8.82378e-05 Force max component initial, final = 0.529018 5.34273e-05 Final line search alpha, max atom move = 1 5.34273e-05 Iterations, force evaluations = 751 1502 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.617 | 13.617 | 13.617 | 0.0 | 87.84 Neigh | 0.32709 | 0.32709 | 0.32709 | 0.0 | 2.11 Comm | 0.4878 | 0.4878 | 0.4878 | 0.0 | 3.15 Output | 0.00037599 | 0.00037599 | 0.00037599 | 0.0 | 0.00 Modify | 0.0017307 | 0.0017307 | 0.0017307 | 0.0 | 0.01 Other | | 1.068 | | | 6.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7431 ave 7431 max 7431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43422 ave 43422 max 43422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43422 Ave neighs/atom = 374.328 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 : 1112045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112045 -405.12644 -405.12644 96.819841 -494.01075 364.30194 420.16833 -405.12644 0 1112100 -405.12703 -405.12703 0.080309259 15.96886 -24.001382 8.2734501 -405.12703 0 1112200 -405.12705 -405.12705 -3.269105 -4.3142118 -1.5751038 -3.9179994 -405.12705 0 1112300 -405.12705 -405.12705 0.75750189 0.86401576 -0.48471848 1.8932084 -405.12705 0 1112400 -405.12705 -405.12705 -0.54555792 -0.4685772 -0.59656924 -0.57152731 -405.12705 0 1112500 -405.12705 -405.12705 0.24710239 -0.12247554 0.70880892 0.15497379 -405.12705 0 1112600 -405.12705 -405.12705 0.0055510622 -0.0029735152 -0.010946193 0.030572895 -405.12705 0 1112700 -405.12705 -405.12705 0.013524873 0.043008947 -0.0034018234 0.00096749607 -405.12705 0 1112800 -405.12705 -405.12705 0.0023355898 0.0032409941 0.0015794448 0.0021863305 -405.12705 0 1112844 -405.12705 -405.12705 7.6958131e-07 -1.5953679e-08 7.9392859e-08 2.2453048e-06 -405.12705 0 Loop time of 16.4575 on 1 procs for 799 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.126438973 -405.127052365 -405.127052365 Force two-norm initial, final = 0.645986 2.66352e-09 Force max component initial, final = 0.421687 1.91645e-09 Final line search alpha, max atom move = 1 1.91645e-09 Iterations, force evaluations = 799 1598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.764 | 14.764 | 14.764 | 0.0 | 89.71 Neigh | 0.34329 | 0.34329 | 0.34329 | 0.0 | 2.09 Comm | 0.47528 | 0.47528 | 0.47528 | 0.0 | 2.89 Output | 0.00037766 | 0.00037766 | 0.00037766 | 0.0 | 0.00 Modify | 0.0018213 | 0.0018213 | 0.0018213 | 0.0 | 0.01 Other | | 0.8731 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7421 ave 7421 max 7421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43406 ave 43406 max 43406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43406 Ave neighs/atom = 374.19 Neighbor list builds = 50 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1112844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1112844 -405.09067 -405.09067 92.988523 -327.23313 260.61367 345.58503 -405.09067 0 1112900 -405.09102 -405.09102 8.8642984 24.004181 -24.39275 26.981465 -405.09102 0 1113000 -405.09103 -405.09103 0.40618808 -3.4353329 1.0121678 3.6417293 -405.09103 0 1113100 -405.09103 -405.09103 0.58708047 -0.74075382 1.1665227 1.3354725 -405.09103 0 1113200 -405.09104 -405.09104 0.092260879 0.092698711 0.070719075 0.11336485 -405.09104 0 1113300 -405.09104 -405.09104 -0.40600894 -0.26358447 -0.33112348 -0.62331887 -405.09104 0 1113382 -405.09104 -405.09104 -0.048161365 -0.055039931 -0.031686668 -0.057757497 -405.09104 0 Loop time of 11.4469 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 = -405.090673416 -405.091035109 -405.091035109 Force two-norm initial, final = 0.472029 9.45723e-05 Force max component initial, final = 0.295012 4.9303e-05 Final line search alpha, max atom move = 1 4.9303e-05 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7662 | 9.7662 | 9.7662 | 0.0 | 85.32 Neigh | 0.6397 | 0.6397 | 0.6397 | 0.0 | 5.59 Comm | 0.34227 | 0.34227 | 0.34227 | 0.0 | 2.99 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.00 Modify | 0.0012574 | 0.0012574 | 0.0012574 | 0.0 | 0.01 Other | | 0.6972 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 Neighbor list builds = 72 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1113382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1113382 -405.07002 -405.07002 29.762501 -210.44797 124.85562 174.87985 -405.07002 0 1113400 -405.07012 -405.07012 -3.179652 9.1559138 -26.620995 7.9261251 -405.07012 0 1113500 -405.07013 -405.07013 -1.1635357 1.2147115 0.85239356 -5.5577121 -405.07013 0 1113600 -405.07013 -405.07013 -1.7588298 -1.3563612 -1.6795455 -2.2405827 -405.07013 0 1113700 -405.07013 -405.07013 0.21690446 -0.10136901 0.27531854 0.47676385 -405.07013 0 1113800 -405.07013 -405.07013 0.27082471 0.29342381 0.28918077 0.22986954 -405.07013 0 1113900 -405.07013 -405.07013 -0.0075240357 0.03716073 0.037784145 -0.097516983 -405.07013 0 1114000 -405.07013 -405.07013 -0.088271911 -0.19073297 -0.12803735 0.053954585 -405.07013 0 1114100 -405.07013 -405.07013 -0.061214504 0.061502526 -0.049295706 -0.19585033 -405.07013 0 1114200 -405.07013 -405.07013 -0.020984962 0.027441984 -0.052729056 -0.037667814 -405.07013 0 1114300 -405.07013 -405.07013 0.00063615766 0.0040968477 -0.00048543201 -0.0017029427 -405.07013 0 1114400 -405.07013 -405.07013 0.00052410109 0.0025464983 -0.00053118819 -0.00044300682 -405.07013 0 1114500 -405.07013 -405.07013 -2.4628562e-06 1.9011624e-06 1.3314059e-06 -1.0621137e-05 -405.07013 0 1114518 -405.07013 -405.07013 3.0530889e-09 -4.1706939e-07 4.6344363e-07 -3.7214975e-08 -405.07013 0 Loop time of 22.9615 on 1 procs for 1136 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.070020999 -405.070132703 -405.070132703 Force two-norm initial, final = 0.261945 7.55056e-10 Force max component initial, final = 0.179663 3.95637e-10 Final line search alpha, max atom move = 1 3.95637e-10 Iterations, force evaluations = 1136 2272 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.741 | 20.741 | 20.741 | 0.0 | 90.33 Neigh | 0.16989 | 0.16989 | 0.16989 | 0.0 | 0.74 Comm | 0.46824 | 0.46824 | 0.46824 | 0.0 | 2.04 Output | 0.021015 | 0.021015 | 0.021015 | 0.0 | 0.09 Modify | 0.023009 | 0.023009 | 0.023009 | 0.0 | 0.10 Other | | 1.538 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 Neighbor list builds = 19 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 : 1114518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1114518 -405.06621 -405.06621 21.602193 -16.820143 21.442373 60.184347 -405.06621 0 1114600 -405.06622 -405.06622 1.4515174 -0.26191624 3.4751826 1.1412857 -405.06622 0 1114700 -405.06622 -405.06622 -0.35951856 -2.1439122 1.812272 -0.74691546 -405.06622 0 1114800 -405.06622 -405.06622 0.76799922 0.37254434 1.3728721 0.55858123 -405.06622 0 1114900 -405.06622 -405.06622 -0.03658964 -0.0043465044 -0.012118033 -0.093304384 -405.06622 0 1115000 -405.06622 -405.06622 -0.023486475 -0.039831729 -0.025946742 -0.0046809546 -405.06622 0 1115100 -405.06622 -405.06622 -0.00066852625 -0.00066575622 -0.00045359684 -0.0008862257 -405.06622 0 1115200 -405.06622 -405.06622 6.338143e-08 4.6183045e-07 2.1461683e-07 -4.8630299e-07 -405.06622 0 1115222 -405.06622 -405.06622 -4.2021695e-07 -7.248074e-07 2.789164e-06 -3.3250074e-06 -405.06622 0 Loop time of 14.1603 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 = -405.0662089 -405.066223367 -405.066223367 Force two-norm initial, final = 0.0586291 4.05535e-09 Force max component initial, final = 0.0513817 2.83868e-09 Final line search alpha, max atom move = 1 2.83868e-09 Iterations, force evaluations = 704 1408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.769 | 12.769 | 12.769 | 0.0 | 90.17 Neigh | 0.072566 | 0.072566 | 0.072566 | 0.0 | 0.51 Comm | 0.35239 | 0.35239 | 0.35239 | 0.0 | 2.49 Output | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.00 Modify | 0.0015666 | 0.0015666 | 0.0015666 | 0.0 | 0.01 Other | | 0.9649 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 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 : 1115222 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1115222 -405.07932 -405.07932 -35.32772 110.66954 -91.432543 -125.22016 -405.07932 0 1115300 -405.07938 -405.07938 2.8834542 2.9304608 1.6823887 4.0375131 -405.07938 0 1115400 -405.07938 -405.07938 -2.0506536 -2.1241082 -2.0953426 -1.9325101 -405.07938 0 1115500 -405.07938 -405.07938 -0.57447328 -0.87342964 -0.17678334 -0.67320686 -405.07938 0 1115600 -405.07938 -405.07938 -0.46751613 -0.26193302 -0.30562438 -0.83499099 -405.07938 0 1115700 -405.07938 -405.07938 0.073179774 0.082732954 0.049114748 0.08769162 -405.07938 0 1115800 -405.07938 -405.07938 0.056097492 0.045272724 0.074948781 0.048070971 -405.07938 0 1115900 -405.07938 -405.07938 0.078002392 0.07330862 0.093414652 0.067283903 -405.07938 0 1116000 -405.07938 -405.07938 0.038192897 0.065845625 0.021272936 0.027460131 -405.07938 0 1116100 -405.07938 -405.07938 0.0060137263 0.0068196926 -0.037328094 0.048549581 -405.07938 0 1116200 -405.07938 -405.07938 0.012617097 0.010879845 0.013645201 0.013326245 -405.07938 0 1116300 -405.07938 -405.07938 0.00062831877 7.3268179e-05 4.4221857e-05 0.0017674663 -405.07938 0 1116400 -405.07938 -405.07938 5.9830194e-07 1.1632053e-06 -4.7687434e-08 6.7938793e-07 -405.07938 0 1116423 -405.07938 -405.07938 -3.7340345e-09 1.0566184e-07 -8.0725136e-08 -3.613881e-08 -405.07938 0 Loop time of 24.1631 on 1 procs for 1201 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.079322704 -405.079380448 -405.079380448 Force two-norm initial, final = 0.166755 1.27618e-10 Force max component initial, final = 0.106907 9.02019e-11 Final line search alpha, max atom move = 1 9.02019e-11 Iterations, force evaluations = 1201 2402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.007 | 22.007 | 22.007 | 0.0 | 91.08 Neigh | 0.14092 | 0.14092 | 0.14092 | 0.0 | 0.58 Comm | 0.6278 | 0.6278 | 0.6278 | 0.0 | 2.60 Output | 0.00056577 | 0.00056577 | 0.00056577 | 0.0 | 0.00 Modify | 0.0026777 | 0.0026777 | 0.0026777 | 0.0 | 0.01 Other | | 1.384 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43400 ave 43400 max 43400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43400 Ave neighs/atom = 374.138 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 : 1116423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1116423 -405.1082 -405.1082 -68.364056 264.35151 -205.89475 -263.54892 -405.1082 0 1116500 -405.10844 -405.10844 -4.8783202 -4.8568816 0.06248605 -9.8405651 -405.10844 0 1116600 -405.10844 -405.10844 0.75036305 3.3476568 0.37995391 -1.4765215 -405.10844 0 1116700 -405.10844 -405.10844 -0.41324542 -0.030308467 0.17329116 -1.382719 -405.10844 0 1116800 -405.10844 -405.10844 -0.066446146 -0.092183021 -0.10905559 0.001900171 -405.10844 0 1116900 -405.10844 -405.10844 -0.026741878 -0.020715154 -0.025985211 -0.033525269 -405.10844 0 1117000 -405.10844 -405.10844 5.5684239e-05 0.00014546467 6.2832495e-05 -4.124445e-05 -405.10844 0 1117100 -405.10844 -405.10844 -5.5536357e-07 -2.1969403e-06 3.6416134e-06 -3.1107638e-06 -405.10844 0 1117200 -405.10844 -405.10844 -1.7197752e-08 -2.5097993e-08 -2.5523137e-09 -2.394295e-08 -405.10844 0 1117274 -405.10844 -405.10844 1.0586514e-08 1.3140049e-08 2.055627e-08 -1.9367782e-09 -405.10844 0 Loop time of 17.3972 on 1 procs for 851 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.108204597 -405.10844361 -405.10844361 Force two-norm initial, final = 0.371557 2.25234e-11 Force max component initial, final = 0.225685 1.75502e-11 Final line search alpha, max atom move = 1 1.75502e-11 Iterations, force evaluations = 851 1702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.447 | 15.447 | 15.447 | 0.0 | 88.79 Neigh | 0.3313 | 0.3313 | 0.3313 | 0.0 | 1.90 Comm | 0.62975 | 0.62975 | 0.62975 | 0.0 | 3.62 Output | 0.016731 | 0.016731 | 0.016731 | 0.0 | 0.10 Modify | 0.022341 | 0.022341 | 0.022341 | 0.0 | 0.13 Other | | 0.9502 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7440 ave 7440 max 7440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43396 ave 43396 max 43396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43396 Ave neighs/atom = 374.103 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1117274 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117274 -405.15021 -405.15021 -93.150448 417.48867 -319.5318 -377.40822 -405.15021 0 1117300 -405.15065 -405.15065 -21.78931 -30.768399 -3.1295053 -31.470026 -405.15065 0 1117400 -405.15071 -405.15071 3.1060094 1.4176977 -1.8278123 9.7281426 -405.15071 0 1117500 -405.15071 -405.15071 0.069506632 -0.50605587 -0.23326095 0.94783671 -405.15071 0 1117600 -405.15071 -405.15071 -0.58289825 -1.4688826 0.52453088 -0.80434302 -405.15071 0 1117700 -405.15071 -405.15071 -0.20995273 -0.41523857 -0.090996054 -0.12362355 -405.15071 0 1117800 -405.15071 -405.15071 -0.035169699 -0.12589747 -0.020203098 0.040591472 -405.15071 0 1117824 -405.15071 -405.15071 0.0071396087 0.0081131858 -0.01797995 0.031285591 -405.15071 0 Loop time of 11.4344 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 = -405.150212 -405.15071367 -405.15071367 Force two-norm initial, final = 0.56269 5.99917e-05 Force max component initial, final = 0.356404 2.67096e-05 Final line search alpha, max atom move = 1 2.67096e-05 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9567 | 9.9567 | 9.9567 | 0.0 | 87.08 Neigh | 0.31861 | 0.31861 | 0.31861 | 0.0 | 2.79 Comm | 0.32837 | 0.32837 | 0.32837 | 0.0 | 2.87 Output | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.00 Modify | 0.0012152 | 0.0012152 | 0.0012152 | 0.0 | 0.01 Other | | 0.8293 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7441 ave 7441 max 7441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43468 ave 43468 max 43468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43468 Ave neighs/atom = 374.724 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1117824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1117824 -405.20116 -405.20116 -91.640968 573.10075 -402.36276 -445.66089 -405.20116 0 1117900 -405.20188 -405.20188 5.2380898 12.564428 10.681217 -7.5313754 -405.20188 0 1118000 -405.20189 -405.20189 0.040830957 -1.1098353 0.64482517 0.58750305 -405.20189 0 1118100 -405.20189 -405.20189 -0.20263956 -0.30859776 -0.10402976 -0.19529115 -405.20189 0 1118200 -405.20189 -405.20189 -0.048276407 -0.014365236 -0.059281632 -0.071182353 -405.20189 0 1118227 -405.20189 -405.20189 0.010639076 -0.0084873462 0.0017019816 0.038702593 -405.20189 0 Loop time of 8.64204 on 1 procs for 403 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.201161693 -405.201888232 -405.201888232 Force two-norm initial, final = 0.719688 5.19336e-05 Force max component initial, final = 0.489212 3.30404e-05 Final line search alpha, max atom move = 1 3.30404e-05 Iterations, force evaluations = 403 806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4779 | 7.4779 | 7.4779 | 0.0 | 86.53 Neigh | 0.406 | 0.406 | 0.406 | 0.0 | 4.70 Comm | 0.32196 | 0.32196 | 0.32196 | 0.0 | 3.73 Output | 0.00020599 | 0.00020599 | 0.00020599 | 0.0 | 0.00 Modify | 0.00094271 | 0.00094271 | 0.00094271 | 0.0 | 0.01 Other | | 0.435 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43533 ave 43533 max 43533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43533 Ave neighs/atom = 375.284 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1118227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1118227 -405.25472 -405.25472 -96.152113 668.71506 -492.28748 -464.88392 -405.25472 0 1118300 -405.25553 -405.25553 -38.291833 -56.386036 -54.467748 -4.0217137 -405.25553 0 1118400 -405.25555 -405.25555 7.0029602 8.3185125 3.7774934 8.9128748 -405.25555 0 1118500 -405.25556 -405.25556 -3.0552357 -3.4018363 -3.6350663 -2.1288046 -405.25556 0 1118600 -405.25556 -405.25556 -0.98705924 -0.94227675 -1.2681376 -0.75076332 -405.25556 0 1118700 -405.25556 -405.25556 -0.57889685 -0.67225852 -0.016456087 -1.0479759 -405.25556 0 1118800 -405.25556 -405.25556 -0.33144858 -0.036574013 -0.57181238 -0.38595935 -405.25556 0 1118900 -405.25556 -405.25556 -0.0036073771 -0.02096508 -0.0039067351 0.014049684 -405.25556 0 1119000 -405.25556 -405.25556 1.2207727e-05 -2.059011e-05 2.1722158e-05 3.5491133e-05 -405.25556 0 1119053 -405.25556 -405.25556 -1.5451972e-06 -2.8664332e-06 4.6015168e-07 -2.2293101e-06 -405.25556 0 Loop time of 17.5651 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 = -405.254718489 -405.255555996 -405.255555996 Force two-norm initial, final = 0.822908 3.1384e-09 Force max component initial, final = 0.570791 2.44565e-09 Final line search alpha, max atom move = 1 2.44565e-09 Iterations, force evaluations = 826 1652 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.868 | 14.868 | 14.868 | 0.0 | 84.65 Neigh | 1.0208 | 1.0208 | 1.0208 | 0.0 | 5.81 Comm | 0.44453 | 0.44453 | 0.44453 | 0.0 | 2.53 Output | 0.020802 | 0.020802 | 0.020802 | 0.0 | 0.12 Modify | 0.0018814 | 0.0018814 | 0.0018814 | 0.0 | 0.01 Other | | 1.209 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43574 ave 43574 max 43574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43574 Ave neighs/atom = 375.638 Neighbor list builds = 108 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1119053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119053 -405.30311 -405.30311 -89.278447 717.41047 -573.19502 -412.05079 -405.30311 0 1119100 -405.30382 -405.30382 -3.9841506 -5.8525714 -18.745136 12.645256 -405.30382 0 1119200 -405.30386 -405.30386 1.8444452 2.7247604 3.9444276 -1.1358524 -405.30386 0 1119300 -405.30386 -405.30386 1.8582543 2.0373959 3.1041374 0.43322948 -405.30386 0 1119400 -405.30386 -405.30386 0.67752448 0.85951544 1.1071709 0.065887121 -405.30386 0 1119500 -405.30386 -405.30386 -0.0060869736 -0.0089623055 -0.0069778419 -0.0023207734 -405.30386 0 1119600 -405.30386 -405.30386 0.0002271845 0.00067155152 0.000840115 -0.00083011303 -405.30386 0 1119665 -405.30386 -405.30386 0.00024528207 0.00024034168 0.00053226131 -3.6756784e-05 -405.30386 0 Loop time of 12.8285 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 = -405.303113597 -405.303860559 -405.303860559 Force two-norm initial, final = 0.867181 5.24863e-07 Force max component initial, final = 0.612309 4.54392e-07 Final line search alpha, max atom move = 1 4.54392e-07 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.214 | 11.214 | 11.214 | 0.0 | 87.42 Neigh | 0.50195 | 0.50195 | 0.50195 | 0.0 | 3.91 Comm | 0.4294 | 0.4294 | 0.4294 | 0.0 | 3.35 Output | 0.00030184 | 0.00030184 | 0.00030184 | 0.0 | 0.00 Modify | 0.0013688 | 0.0013688 | 0.0013688 | 0.0 | 0.01 Other | | 0.6812 | | | 5.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43566 ave 43566 max 43566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43566 Ave neighs/atom = 375.569 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 : 1119665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1119665 -405.33706 -405.33706 -43.402008 748.932 -608.2615 -270.87652 -405.33706 0 1119700 -405.33752 -405.33752 29.476642 21.513386 23.083707 43.832834 -405.33752 0 1119800 -405.33754 -405.33754 5.0909423 7.8323993 8.8382471 -1.3978197 -405.33754 0 1119900 -405.33754 -405.33754 0.3422685 -0.18939497 -0.80820998 2.0244104 -405.33754 0 1120000 -405.33754 -405.33754 -0.85225649 -1.5896125 -2.2064331 1.2392761 -405.33754 0 1120100 -405.33754 -405.33754 0.39155633 0.14273201 0.28856695 0.74337002 -405.33754 0 1120200 -405.33754 -405.33754 0.12310474 0.14905521 0.16376316 0.056495847 -405.33754 0 1120300 -405.33754 -405.33754 0.041827871 0.052873394 0.059005812 0.013604405 -405.33754 0 1120400 -405.33754 -405.33754 -0.064359379 -0.014747586 -0.10980468 -0.068525875 -405.33754 0 1120469 -405.33754 -405.33754 0.00015254783 -3.6737353e-05 0.00028630401 0.00020807682 -405.33754 0 Loop time of 16.9824 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 = -405.337059655 -405.337541506 -405.337541506 Force two-norm initial, final = 0.859268 5.15137e-07 Force max component initial, final = 0.63917 2.44419e-07 Final line search alpha, max atom move = 1 2.44419e-07 Iterations, force evaluations = 804 1608 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.474 | 14.474 | 14.474 | 0.0 | 85.23 Neigh | 0.87719 | 0.87719 | 0.87719 | 0.0 | 5.17 Comm | 0.59527 | 0.59527 | 0.59527 | 0.0 | 3.51 Output | 0.00039434 | 0.00039434 | 0.00039434 | 0.0 | 0.00 Modify | 0.0018196 | 0.0018196 | 0.0018196 | 0.0 | 0.01 Other | | 1.033 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7406 ave 7406 max 7406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43548 ave 43548 max 43548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43548 Ave neighs/atom = 375.414 Neighbor list builds = 106 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1120469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1120469 -405.34724 -405.34724 -27.154537 682.34671 -643.95907 -119.85125 -405.34724 0 1120500 -405.34748 -405.34748 -4.1870411 -4.2783102 -5.1466803 -3.1361326 -405.34748 0 1120600 -405.34749 -405.34749 2.7785867 2.4233627 2.2892027 3.6231947 -405.34749 0 1120700 -405.34749 -405.34749 -2.2837232 -2.3836771 -0.9555527 -3.5119398 -405.34749 0 1120800 -405.34749 -405.34749 0.24837133 -0.11250188 0.24393347 0.61368239 -405.34749 0 1120900 -405.34749 -405.34749 0.10937351 -0.06414891 0.42426293 -0.031993486 -405.34749 0 1121000 -405.34749 -405.34749 0.044976718 -0.069800273 0.070948724 0.1337817 -405.34749 0 1121100 -405.34749 -405.34749 0.061912313 0.029052402 0.079081714 0.077602824 -405.34749 0 1121200 -405.34749 -405.34749 0.00084134833 -0.0041188974 -0.0033456778 0.0099886202 -405.34749 0 1121257 -405.34749 -405.34749 -0.0014571657 -0.0016743668 -0.0014549034 -0.0012422269 -405.34749 0 Loop time of 15.9536 on 1 procs for 788 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.347238706 -405.347488944 -405.347488944 Force two-norm initial, final = 0.807818 2.17441e-06 Force max component initial, final = 0.582325 1.42836e-06 Final line search alpha, max atom move = 1 1.42836e-06 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.351 | 14.351 | 14.351 | 0.0 | 89.95 Neigh | 0.18559 | 0.18559 | 0.18559 | 0.0 | 1.16 Comm | 0.26314 | 0.26314 | 0.26314 | 0.0 | 1.65 Output | 0.00037789 | 0.00037789 | 0.00037789 | 0.0 | 0.00 Modify | 0.0017781 | 0.0017781 | 0.0017781 | 0.0 | 0.01 Other | | 1.152 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7406 ave 7406 max 7406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43524 ave 43524 max 43524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43524 Ave neighs/atom = 375.207 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 : 1121257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121257 -405.32554 -405.32554 40.373337 586.6767 -656.27961 190.72292 -405.32554 0 1121300 -405.32586 -405.32586 2.5540206 -21.268644 1.2516967 27.679009 -405.32586 0 1121400 -405.32586 -405.32586 1.449257 -3.2224524 1.2595712 6.310652 -405.32586 0 1121500 -405.32587 -405.32587 0.15665426 -2.6177485 5.1283163 -2.040605 -405.32587 0 1121600 -405.32587 -405.32587 -0.075417849 0.42290909 -0.2689239 -0.38023874 -405.32587 0 1121699 -405.32587 -405.32587 0.017582006 0.06270302 0.023599108 -0.03355611 -405.32587 0 Loop time of 9.19398 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 = -405.32554228 -405.325865702 -405.325865702 Force two-norm initial, final = 0.771058 0.000104374 Force max component initial, final = 0.560068 5.34951e-05 Final line search alpha, max atom move = 1 5.34951e-05 Iterations, force evaluations = 442 887 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0947 | 8.0947 | 8.0947 | 0.0 | 88.04 Neigh | 0.24767 | 0.24767 | 0.24767 | 0.0 | 2.69 Comm | 0.28527 | 0.28527 | 0.28527 | 0.0 | 3.10 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.00 Modify | 0.0010221 | 0.0010221 | 0.0010221 | 0.0 | 0.01 Other | | 0.5651 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7397 ave 7397 max 7397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43552 ave 43552 max 43552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43552 Ave neighs/atom = 375.448 Neighbor list builds = 34 Dangerous builds = 17 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1121699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1121699 -405.26615 -405.26615 110.55709 458.95519 -646.89015 519.60623 -405.26615 0 1121700 -405.26642 -405.26642 -273.40149 -75.359748 -519.67581 -225.1689 -405.26642 0 1121800 -405.26728 -405.26728 -5.3505911 -20.864339 11.054428 -6.2418633 -405.26728 0 1121900 -405.26729 -405.26729 0.9842476 4.2157844 -2.3605308 1.0974892 -405.26729 0 1122000 -405.26729 -405.26729 -2.3045435 -4.0376044 -2.9973835 0.12135732 -405.26729 0 1122100 -405.26729 -405.26729 -0.77044627 -1.3835659 -1.1768406 0.24906762 -405.26729 0 1122200 -405.26729 -405.26729 -0.022436242 0.34559223 0.0055810781 -0.41848203 -405.26729 0 1122300 -405.26729 -405.26729 -0.016722722 -0.031876659 -0.0029638496 -0.015327656 -405.26729 0 1122400 -405.26729 -405.26729 -0.00047013077 0.00053142201 -0.0011663329 -0.00077548145 -405.26729 0 1122500 -405.26729 -405.26729 -3.3367582e-08 -1.6756813e-08 -2.5571486e-08 -5.7774447e-08 -405.26729 0 1122535 -405.26729 -405.26729 -5.5494926e-09 -1.5564946e-08 -5.5540255e-09 4.4704935e-09 -405.26729 0 Loop time of 17.5791 on 1 procs for 836 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.266153831 -405.267290977 -405.267290977 Force two-norm initial, final = 0.823488 2.07237e-11 Force max component initial, final = 0.552071 1.32795e-11 Final line search alpha, max atom move = 1 1.32795e-11 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.418 | 15.418 | 15.418 | 0.0 | 87.70 Neigh | 0.64064 | 0.64064 | 0.64064 | 0.0 | 3.64 Comm | 0.39631 | 0.39631 | 0.39631 | 0.0 | 2.25 Output | 0.016699 | 0.016699 | 0.016699 | 0.0 | 0.09 Modify | 0.001929 | 0.001929 | 0.001929 | 0.0 | 0.01 Other | | 1.106 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7387 ave 7387 max 7387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43556 ave 43556 max 43556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43556 Ave neighs/atom = 375.483 Neighbor list builds = 84 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1122535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1122535 -405.16805 -405.16805 171.99898 282.75421 -600.51681 833.75955 -405.16805 0 1122600 -405.17042 -405.17042 16.470956 9.705906 20.598842 19.108121 -405.17042 0 1122700 -405.17051 -405.17051 4.5241277 0.81271606 1.8085445 10.951122 -405.17051 0 1122800 -405.17051 -405.17051 -0.17368317 1.4187765 0.050445256 -1.9902712 -405.17051 0 1122900 -405.17051 -405.17051 0.10394565 0.078776959 -0.02513511 0.25819511 -405.17051 0 1123000 -405.17051 -405.17051 0.18451406 0.31013924 0.031799667 0.21160328 -405.17051 0 1123100 -405.17051 -405.17051 0.00026453326 -0.00013027845 0.00052693901 0.00039693921 -405.17051 0 1123200 -405.17051 -405.17051 0.00019091209 6.0835118e-05 0.00015072753 0.00036117363 -405.17051 0 1123300 -405.17051 -405.17051 -9.7640791e-08 -1.4115801e-07 -1.310005e-07 -2.076386e-08 -405.17051 0 1123317 -405.17051 -405.17051 -4.6665562e-08 -1.7638204e-07 -8.1667226e-08 1.1805258e-07 -405.17051 0 Loop time of 16.5161 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 = -405.168045704 -405.170510238 -405.170510238 Force two-norm initial, final = 0.943456 1.95054e-10 Force max component initial, final = 0.711524 1.50527e-10 Final line search alpha, max atom move = 1 1.50527e-10 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.331 | 14.331 | 14.331 | 0.0 | 86.77 Neigh | 0.70564 | 0.70564 | 0.70564 | 0.0 | 4.27 Comm | 0.33892 | 0.33892 | 0.33892 | 0.0 | 2.05 Output | 0.00037766 | 0.00037766 | 0.00037766 | 0.0 | 0.00 Modify | 0.022182 | 0.022182 | 0.022182 | 0.0 | 0.13 Other | | 1.118 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7395 ave 7395 max 7395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43544 ave 43544 max 43544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43544 Ave neighs/atom = 375.379 Neighbor list builds = 87 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1123317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1123317 -405.03459 -405.03459 240.92985 84.031391 -537.32965 1176.0878 -405.03459 0 1123400 -405.03901 -405.03901 4.2771758 11.219061 11.38874 -9.776273 -405.03901 0 1123500 -405.03907 -405.03907 2.4671315 5.9598566 -0.39732171 1.8388594 -405.03907 0 1123600 -405.03907 -405.03907 -0.67029141 3.5924859 -3.2565374 -2.3468227 -405.03907 0 1123700 -405.03907 -405.03907 0.78080575 2.8765134 0.20513028 -0.73922648 -405.03907 0 1123800 -405.03907 -405.03907 -0.1841899 -0.11468152 0.20469763 -0.64258581 -405.03907 0 1123900 -405.03907 -405.03907 0.03786531 -0.067344193 0.072123725 0.1088164 -405.03907 0 1124000 -405.03907 -405.03907 0.0016676009 0.016950748 0.0076428481 -0.019590793 -405.03907 0 1124100 -405.03907 -405.03907 2.0959664e-05 7.2865511e-05 -7.5875246e-05 6.5888727e-05 -405.03907 0 1124200 -405.03907 -405.03907 -4.7347907e-08 2.4745301e-07 2.9900588e-07 -6.8850261e-07 -405.03907 0 1124300 -405.03907 -405.03907 7.3976352e-10 1.565929e-09 -8.2745901e-09 8.9279517e-09 -405.03907 0 1124400 -405.03907 -405.03907 3.6287228e-08 4.5743637e-08 3.1444409e-08 3.1673637e-08 -405.03907 0 1124429 -405.03907 -405.03907 -6.0122888e-09 -7.4547593e-09 -3.7732791e-09 -6.808828e-09 -405.03907 0 Loop time of 23.0835 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 = -405.034593034 -405.039071846 -405.039071846 Force two-norm initial, final = 1.15835 1.1603e-11 Force max component initial, final = 1.0038 6.36402e-12 Final line search alpha, max atom move = 1 6.36402e-12 Iterations, force evaluations = 1112 2224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.381 | 20.381 | 20.381 | 0.0 | 88.29 Neigh | 0.73305 | 0.73305 | 0.73305 | 0.0 | 3.18 Comm | 0.5499 | 0.5499 | 0.5499 | 0.0 | 2.38 Output | 0.00057292 | 0.00057292 | 0.00057292 | 0.0 | 0.00 Modify | 0.0025845 | 0.0025845 | 0.0025845 | 0.0 | 0.01 Other | | 1.416 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7394 ave 7394 max 7394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43530 ave 43530 max 43530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43530 Ave neighs/atom = 375.259 Neighbor list builds = 84 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1124429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1124429 -404.87405 -404.87405 292.77742 -93.082418 -472.6075 1444.0222 -404.87405 0 1124500 -404.88043 -404.88043 13.065765 15.615548 41.612363 -18.030615 -404.88043 0 1124600 -404.88054 -404.88054 -11.637485 -11.435043 -11.692846 -11.784565 -404.88054 0 1124700 -404.88055 -404.88055 0.12403186 1.1652983 1.2981814 -2.0913841 -404.88055 0 1124800 -404.88055 -404.88055 -0.60849465 0.057716733 0.35807074 -2.2412714 -404.88055 0 1124900 -404.88055 -404.88055 0.4183543 0.50712325 1.5257778 -0.77783819 -404.88055 0 1125000 -404.88055 -404.88055 -0.42559581 -0.2189339 -0.9741221 -0.083731435 -404.88055 0 1125100 -404.88055 -404.88055 0.071840534 0.12017069 0.018226679 0.077124236 -404.88055 0 1125200 -404.88055 -404.88055 0.20288583 0.59919812 -0.026278378 0.035737744 -404.88055 0 1125300 -404.88055 -404.88055 -0.016215366 0.050533035 -0.050462107 -0.048717027 -404.88055 0 1125400 -404.88055 -404.88055 0.0099820012 -0.0044333661 0.0075511966 0.026828173 -404.88055 0 1125500 -404.88055 -404.88055 -1.6835132e-05 2.2012806e-05 -4.9993746e-05 -2.2524456e-05 -404.88055 0 1125575 -404.88055 -404.88055 -2.9451222e-07 -3.8382959e-07 -3.7560687e-07 -1.2410021e-07 -404.88055 0 Loop time of 24.4034 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 = energy tolerance Energy initial, next-to-last, final = -404.874051303 -404.880549452 -404.880549452 Force two-norm initial, final = 1.36608 4.71764e-10 Force max component initial, final = 1.23273 3.27782e-10 Final line search alpha, max atom move = 1 3.27782e-10 Iterations, force evaluations = 1146 2292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.805 | 20.805 | 20.805 | 0.0 | 85.25 Neigh | 1.301 | 1.301 | 1.301 | 0.0 | 5.33 Comm | 0.74324 | 0.74324 | 0.74324 | 0.0 | 3.05 Output | 0.021002 | 0.021002 | 0.021002 | 0.0 | 0.09 Modify | 0.0025887 | 0.0025887 | 0.0025887 | 0.0 | 0.01 Other | | 1.53 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7384 ave 7384 max 7384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43498 ave 43498 max 43498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43498 Ave neighs/atom = 374.983 Neighbor list builds = 156 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 : 1125575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1125575 -404.6959 -404.6959 368.25682 -229.19665 -385.53663 1719.5037 -404.6959 0 1125600 -404.70347 -404.70347 -8.2870642 3.4226339 -48.432729 20.148903 -404.70347 0 1125700 -404.70413 -404.70413 10.641324 26.925251 10.163262 -5.1645422 -404.70413 0 1125800 -404.70414 -404.70414 10.240203 15.229856 10.05757 5.4331823 -404.70414 0 1125900 -404.70415 -404.70415 -3.9236086 -3.857534 -11.171589 3.2582974 -404.70415 0 1126000 -404.70415 -404.70415 1.7518419 -0.14927937 2.9390569 2.4657481 -404.70415 0 1126100 -404.70415 -404.70415 -0.031169158 -0.15508987 -0.050308242 0.11189064 -404.70415 0 1126200 -404.70415 -404.70415 -0.089165988 -0.10856034 -0.077493016 -0.08144461 -404.70415 0 1126300 -404.70415 -404.70415 0.016469282 0.018478198 0.013313182 0.017616466 -404.70415 0 1126400 -404.70415 -404.70415 0.0073348574 0.0084503245 -0.014369528 0.027923775 -404.70415 0 1126500 -404.70415 -404.70415 0.00052175293 0.00037343959 0.00029299785 0.00089882135 -404.70415 0 1126563 -404.70415 -404.70415 -0.00069346745 0.0037489774 -0.0033776939 -0.0024516859 -404.70415 0 Loop time of 20.7941 on 1 procs for 988 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.69589605 -404.704147652 -404.704147652 Force two-norm initial, final = 1.59062 4.91248e-06 Force max component initial, final = 1.46827 3.20272e-06 Final line search alpha, max atom move = 1 3.20272e-06 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.077 | 18.077 | 18.077 | 0.0 | 86.93 Neigh | 0.7363 | 0.7363 | 0.7363 | 0.0 | 3.54 Comm | 0.50486 | 0.50486 | 0.50486 | 0.0 | 2.43 Output | 0.00050831 | 0.00050831 | 0.00050831 | 0.0 | 0.00 Modify | 0.0022891 | 0.0022891 | 0.0022891 | 0.0 | 0.01 Other | | 1.473 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7384 ave 7384 max 7384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43446 ave 43446 max 43446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43446 Ave neighs/atom = 374.534 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 : 1126563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1126563 -404.51028 -404.51028 379.3798 -368.84161 -314.36183 1821.3428 -404.51028 0 1126600 -404.5188 -404.5188 39.352149 47.153389 -48.001789 118.90485 -404.5188 0 1126700 -404.51922 -404.51922 -19.8657 -20.305815 -40.293859 1.0025736 -404.51922 0 1126800 -404.51931 -404.51931 1.0188813 -7.6400318 4.963956 5.7327199 -404.51931 0 1126900 -404.51931 -404.51931 0.4526128 -1.630278 -1.9035715 4.8916879 -404.51931 0 1127000 -404.51931 -404.51931 3.2878655 1.9009004 3.2290865 4.7336096 -404.51931 0 1127100 -404.51931 -404.51931 0.059819572 -0.43843065 0.24696111 0.37092825 -404.51931 0 1127200 -404.51931 -404.51931 -0.34153827 -0.19864226 -0.27826243 -0.5477101 -404.51931 0 1127300 -404.51931 -404.51931 -0.19834943 -0.78544466 -0.46712305 0.65751943 -404.51931 0 1127400 -404.51931 -404.51931 0.043280782 0.013577556 -0.011564118 0.12782891 -404.51931 0 1127500 -404.51931 -404.51931 -0.026230731 -0.040210908 -0.014364739 -0.024116547 -404.51931 0 1127600 -404.51931 -404.51931 -3.1134074e-05 0.00041427819 -0.00092536336 0.00041768295 -404.51931 0 1127700 -404.51931 -404.51931 -1.5916768e-06 -2.1526445e-06 -2.0110126e-06 -6.1137326e-07 -404.51931 0 1127774 -404.51931 -404.51931 4.3445273e-08 5.4723343e-08 2.6825173e-08 4.8787303e-08 -404.51931 0 Loop time of 26.3079 on 1 procs for 1211 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.510284553 -404.519312693 -404.519312693 Force two-norm initial, final = 1.68686 7.56247e-11 Force max component initial, final = 1.5557 4.67671e-11 Final line search alpha, max atom move = 1 4.67671e-11 Iterations, force evaluations = 1211 2422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.861 | 21.861 | 21.861 | 0.0 | 83.10 Neigh | 2.076 | 2.076 | 2.076 | 0.0 | 7.89 Comm | 0.74965 | 0.74965 | 0.74965 | 0.0 | 2.85 Output | 0.00055981 | 0.00055981 | 0.00055981 | 0.0 | 0.00 Modify | 0.019112 | 0.019112 | 0.019112 | 0.0 | 0.07 Other | | 1.601 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7393 ave 7393 max 7393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43387 ave 43387 max 43387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43387 Ave neighs/atom = 374.026 Neighbor list builds = 230 Dangerous builds = 150 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1127774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1127774 -404.32598 -404.32598 381.90341 -471.91054 -237.79092 1855.4117 -404.32598 0 1127800 -404.33426 -404.33426 -125.34058 -251.2811 -18.202942 -106.53769 -404.33426 0 1127900 -404.335 -404.335 22.815744 18.071017 21.801139 28.575076 -404.335 0 1128000 -404.33502 -404.33502 -1.3203131 2.5425155 -2.6986601 -3.8047949 -404.33502 0 1128100 -404.33502 -404.33502 1.6955784 0.7980431 3.1436261 1.1450659 -404.33502 0 1128200 -404.33502 -404.33502 -0.43688965 1.1475803 -1.6488459 -0.80940344 -404.33502 0 1128300 -404.33502 -404.33502 -0.0040067162 0.14056142 -0.39002083 0.23743926 -404.33502 0 1128400 -404.33502 -404.33502 0.0023536793 0.17155864 -0.35802102 0.19352342 -404.33502 0 1128500 -404.33502 -404.33502 0.14211361 0.18710994 0.23795014 0.0012807347 -404.33502 0 1128600 -404.33502 -404.33502 -0.39793109 0.24771878 -0.20496915 -1.2365429 -404.33502 0 1128700 -404.33502 -404.33502 -0.18697623 0.0023542432 0.003337239 -0.56662018 -404.33502 0 1128800 -404.33502 -404.33502 -0.17931814 -0.024825055 0.012195972 -0.52532533 -404.33502 0 1128867 -404.33502 -404.33502 -0.050759942 -0.070742747 -0.072796422 -0.0087406562 -404.33502 0 Loop time of 23.1858 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 = -404.325976492 -404.335016299 -404.335016299 Force two-norm initial, final = 1.72433 9.18543e-05 Force max component initial, final = 1.58531 6.22194e-05 Final line search alpha, max atom move = 1 6.22194e-05 Iterations, force evaluations = 1093 2186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.955 | 19.955 | 19.955 | 0.0 | 86.07 Neigh | 1.2957 | 1.2957 | 1.2957 | 0.0 | 5.59 Comm | 0.5512 | 0.5512 | 0.5512 | 0.0 | 2.38 Output | 0.00051904 | 0.00051904 | 0.00051904 | 0.0 | 0.00 Modify | 0.002492 | 0.002492 | 0.002492 | 0.0 | 0.01 Other | | 1.381 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7393 ave 7393 max 7393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43323 ave 43323 max 43323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43323 Ave neighs/atom = 373.474 Neighbor list builds = 148 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1128867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1128867 -404.15064 -404.15064 368.02024 -497.68241 -190.83851 1792.5817 -404.15064 0 1128900 -404.15846 -404.15846 -37.407345 -49.415027 -42.634359 -20.172649 -404.15846 0 1129000 -404.1589 -404.1589 6.9666351 5.7378359 11.948918 3.2131513 -404.1589 0 1129100 -404.1589 -404.1589 -3.9528676 -4.9604311 -4.5160078 -2.3821639 -404.1589 0 1129200 -404.15891 -404.15891 -1.4256308 -1.825214 -1.399303 -1.0523755 -404.15891 0 1129300 -404.15891 -404.15891 0.40773088 0.82984458 0.057995546 0.3353525 -404.15891 0 1129400 -404.15891 -404.15891 -0.24504419 -0.36881624 -0.39534009 0.029023748 -404.15891 0 1129500 -404.15891 -404.15891 -0.20057626 -0.32954254 -0.32952817 0.057341945 -404.15891 0 1129600 -404.15891 -404.15891 -0.099317377 -0.075030699 -0.08348442 -0.13943701 -404.15891 0 1129700 -404.15891 -404.15891 0.84825844 1.354921 0.74751142 0.44234288 -404.15891 0 1129800 -404.15891 -404.15891 0.20374831 0.015204984 0.046058409 0.54998155 -404.15891 0 1129900 -404.15891 -404.15891 0.1460322 -0.0047779102 0.015917914 0.42695661 -404.15891 0 1130000 -404.15891 -404.15891 -0.034249493 -0.001655102 -0.053963414 -0.047129961 -404.15891 0 1130100 -404.15891 -404.15891 -0.0098576149 0.0055584799 -0.025693038 -0.0094382867 -404.15891 0 1130200 -404.15891 -404.15891 0.01183088 0.013385282 0.012941977 0.0091653806 -404.15891 0 1130300 -404.15891 -404.15891 2.9525151e-08 4.8088179e-07 6.4155036e-07 -1.0338567e-06 -404.15891 0 1130400 -404.15891 -404.15891 6.5484058e-09 1.0990617e-09 1.0915851e-08 7.6303048e-09 -404.15891 0 1130448 -404.15891 -404.15891 -5.2652512e-09 -6.9600511e-10 -9.1222117e-09 -5.9775369e-09 -404.15891 0 Loop time of 32.3292 on 1 procs for 1581 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.15064102 -404.158906209 -404.158906209 Force two-norm initial, final = 1.67074 1.15915e-11 Force max component initial, final = 1.53217 7.79945e-12 Final line search alpha, max atom move = 1 7.79945e-12 Iterations, force evaluations = 1581 3162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.608 | 28.608 | 28.608 | 0.0 | 88.49 Neigh | 0.62824 | 0.62824 | 0.62824 | 0.0 | 1.94 Comm | 0.82972 | 0.82972 | 0.82972 | 0.0 | 2.57 Output | 0.00080252 | 0.00080252 | 0.00080252 | 0.0 | 0.00 Modify | 0.0036097 | 0.0036097 | 0.0036097 | 0.0 | 0.01 Other | | 2.259 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7384 ave 7384 max 7384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43350 ave 43350 max 43350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43350 Ave neighs/atom = 373.707 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 : 1130448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1130448 -404.16671 -404.16671 -30.703554 -7.5804856 13.256096 -97.786273 -404.16671 0 1130500 -404.16673 -404.16673 4.071587 3.887276 11.162112 -2.8346271 -404.16673 0 1130600 -404.16673 -404.16673 0.020588898 -0.22580083 0.27357633 0.01399119 -404.16673 0 1130700 -404.16673 -404.16673 0.86500904 0.091772036 1.4998968 1.0033583 -404.16673 0 1130800 -404.16673 -404.16673 0.0077052997 -0.057334489 -0.068238435 0.14868882 -404.16673 0 1130900 -404.16673 -404.16673 -0.33282571 -0.31727189 -0.28356558 -0.39763966 -404.16673 0 1131000 -404.16673 -404.16673 -0.018047273 -0.033919498 -0.017613496 -0.0026088255 -404.16673 0 1131100 -404.16673 -404.16673 3.1179942e-05 9.8197213e-06 0.00016955487 -8.5834765e-05 -404.16673 0 1131200 -404.16673 -404.16673 -1.1421869e-06 -1.0339631e-06 -1.0992727e-06 -1.2933248e-06 -404.16673 0 1131300 -404.16673 -404.16673 4.6157606e-09 1.4059435e-08 -4.6758467e-09 4.4636934e-09 -404.16673 0 1131313 -404.16673 -404.16673 1.5100175e-09 -7.4530131e-09 5.5970433e-09 6.3860221e-09 -404.16673 0 Loop time of 17.3426 on 1 procs for 865 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.166707681 -404.166728674 -404.166728674 Force two-norm initial, final = 0.0872906 1.27896e-11 Force max component initial, final = 0.0836104 6.3725e-12 Final line search alpha, max atom move = 1 6.3725e-12 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.8 | 15.8 | 15.8 | 0.0 | 91.11 Neigh | 0.033075 | 0.033075 | 0.033075 | 0.0 | 0.19 Comm | 0.43165 | 0.43165 | 0.43165 | 0.0 | 2.49 Output | 0.00045824 | 0.00045824 | 0.00045824 | 0.0 | 0.00 Modify | 0.0019958 | 0.0019958 | 0.0019958 | 0.0 | 0.01 Other | | 1.075 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7384 ave 7384 max 7384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43350 ave 43350 max 43350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43350 Ave neighs/atom = 373.707 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 : 1131313 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1131313 -403.99831 -403.99831 324.62839 -533.8535 -149.04484 1656.7835 -403.99831 0 1131400 -404.00515 -404.00515 -14.513275 -62.208973 -0.82474831 19.493895 -404.00515 0 1131500 -404.00523 -404.00523 1.2561146 -5.1854328 6.8086794 2.1450972 -404.00523 0 1131600 -404.00523 -404.00523 -1.8628229 -1.9097467 -2.4417522 -1.2369697 -404.00523 0 1131700 -404.00523 -404.00523 0.20800377 0.71067773 0.1648515 -0.25151794 -404.00523 0 1131800 -404.00523 -404.00523 -0.0080658439 -0.27223268 0.086624493 0.16141066 -404.00523 0 1131900 -404.00523 -404.00523 -0.008539361 -0.013175428 -0.030675827 0.018233172 -404.00523 0 1132000 -404.00523 -404.00523 -0.036264964 -0.062115298 -0.076357103 0.02967751 -404.00523 0 1132100 -404.00523 -404.00523 0.0010852384 0.0036269216 0.00082164321 -0.0011928495 -404.00523 0 1132200 -404.00523 -404.00523 0.0012472537 0.0059577514 0.0019985572 -0.0042145476 -404.00523 0 1132262 -404.00523 -404.00523 -0.0005672394 -0.00055633727 -0.00041622961 -0.00072915133 -404.00523 0 Loop time of 19.9034 on 1 procs for 949 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.998310127 -404.005231459 -404.005231459 Force two-norm initial, final = 1.55899 1.1443e-06 Force max component initial, final = 1.41658 6.23336e-07 Final line search alpha, max atom move = 1 6.23336e-07 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.344 | 17.344 | 17.344 | 0.0 | 87.14 Neigh | 0.87725 | 0.87725 | 0.87725 | 0.0 | 4.41 Comm | 0.51201 | 0.51201 | 0.51201 | 0.0 | 2.57 Output | 0.00042176 | 0.00042176 | 0.00042176 | 0.0 | 0.00 Modify | 0.018376 | 0.018376 | 0.018376 | 0.0 | 0.09 Other | | 1.151 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7167 ave 7167 max 7167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 Neighbor list builds = 109 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 : 1132262 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1132262 -403.8566 -403.8566 291.86525 -508.01629 -105.7272 1489.3392 -403.8566 0 1132300 -403.86181 -403.86181 -49.663911 -36.42419 -183.10158 70.534041 -403.86181 0 1132400 -403.86206 -403.86206 5.5022881 15.814524 6.2834918 -5.5911514 -403.86206 0 1132500 -403.86207 -403.86207 0.96981127 0.37748931 0.86961084 1.6623337 -403.86207 0 1132600 -403.86207 -403.86207 -0.4441199 -1.9313406 1.4818975 -0.88291662 -403.86207 0 1132700 -403.86207 -403.86207 -0.15378814 0.10503649 0.092731217 -0.65913213 -403.86207 0 1132800 -403.86207 -403.86207 -0.32901244 0.048644931 0.073944256 -1.1096265 -403.86207 0 1132900 -403.86207 -403.86207 -0.22955921 -0.019290182 0.0034080189 -0.67279548 -403.86207 0 1133000 -403.86207 -403.86207 -0.19886437 -0.22886563 -0.24348347 -0.124244 -403.86207 0 1133100 -403.86207 -403.86207 0.0014138252 -0.017020205 0.002374114 0.018887566 -403.86207 0 1133200 -403.86207 -403.86207 0.00036517869 -2.6716643e-05 0.00082755006 0.00029470265 -403.86207 0 1133300 -403.86207 -403.86207 4.7985048e-06 -4.6035736e-06 1.6818662e-05 2.1804258e-06 -403.86207 0 1133400 -403.86207 -403.86207 1.8090678e-08 4.6275775e-08 5.9985495e-10 7.3964043e-09 -403.86207 0 1133426 -403.86207 -403.86207 3.948607e-08 -6.7571504e-08 2.8497168e-08 1.5753255e-07 -403.86207 0 Loop time of 24.2055 on 1 procs for 1164 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.856604529 -403.862072957 -403.862072957 Force two-norm initial, final = 1.4058 1.62253e-10 Force max component initial, final = 1.2738 1.34716e-10 Final line search alpha, max atom move = 1 1.34716e-10 Iterations, force evaluations = 1164 2328 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.386 | 21.386 | 21.386 | 0.0 | 88.35 Neigh | 0.84964 | 0.84964 | 0.84964 | 0.0 | 3.51 Comm | 0.46315 | 0.46315 | 0.46315 | 0.0 | 1.91 Output | 0.00057745 | 0.00057745 | 0.00057745 | 0.0 | 0.00 Modify | 0.0026333 | 0.0026333 | 0.0026333 | 0.0 | 0.01 Other | | 1.503 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7422 ave 7422 max 7422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43342 ave 43342 max 43342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43342 Ave neighs/atom = 373.638 Neighbor list builds = 100 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1133426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1133426 -403.73659 -403.73659 254.70331 -438.5589 -72.889148 1275.558 -403.73659 0 1133500 -403.74048 -403.74048 -4.402168 -12.93566 -16.448106 16.177262 -403.74048 0 1133600 -403.74055 -403.74055 -3.5187524 -1.9456223 -6.720304 -1.8903309 -403.74055 0 1133700 -403.74055 -403.74055 1.0139561 1.6105864 0.77009953 0.66118242 -403.74055 0 1133800 -403.74055 -403.74055 0.35405435 0.20306771 0.7558032 0.10329214 -403.74055 0 1133900 -403.74055 -403.74055 -0.25689758 -0.45252378 -0.42269448 0.10452553 -403.74055 0 1134000 -403.74055 -403.74055 -0.030935091 -0.026437734 -0.022459591 -0.043907948 -403.74055 0 1134100 -403.74055 -403.74055 -0.0024692366 0.0025483393 -0.0043868892 -0.0055691601 -403.74055 0 1134200 -403.74055 -403.74055 -5.0454902e-08 5.6989982e-06 -5.399081e-06 -4.5128191e-07 -403.74055 0 1134300 -403.74055 -403.74055 2.4788367e-08 6.7296241e-08 4.7215826e-08 -4.0146966e-08 -403.74055 0 1134400 -403.74055 -403.74055 2.3463341e-09 2.7344949e-09 5.0534428e-10 3.7991632e-09 -403.74055 0 1134418 -403.74055 -403.74055 3.4082758e-10 1.3706908e-09 1.7960646e-09 -2.1442727e-09 -403.74055 0 Loop time of 20.5378 on 1 procs for 992 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.736591178 -403.740548664 -403.740548664 Force two-norm initial, final = 1.20355 3.49907e-12 Force max component initial, final = 1.09126 1.83427e-12 Final line search alpha, max atom move = 1 1.83427e-12 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.914 | 17.914 | 17.914 | 0.0 | 87.23 Neigh | 0.69903 | 0.69903 | 0.69903 | 0.0 | 3.40 Comm | 0.55129 | 0.55129 | 0.55129 | 0.0 | 2.68 Output | 0.00049019 | 0.00049019 | 0.00049019 | 0.0 | 0.00 Modify | 0.0022917 | 0.0022917 | 0.0022917 | 0.0 | 0.01 Other | | 1.37 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7423 ave 7423 max 7423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43342 ave 43342 max 43342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43342 Ave neighs/atom = 373.638 Neighbor list builds = 74 Dangerous builds = 45 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1134418 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134418 -403.64036 -403.64036 200.09901 -364.53584 -60.228531 1025.0614 -403.64036 0 1134500 -403.64288 -403.64288 22.973009 54.208443 19.091688 -4.3811048 -403.64288 0 1134600 -403.64291 -403.64291 0.78283975 7.4027452 -6.1112924 1.0570665 -403.64291 0 1134700 -403.64291 -403.64291 0.81007507 2.9733487 -1.7818896 1.2387661 -403.64291 0 1134800 -403.64291 -403.64291 2.108689 2.4861111 2.1826617 1.6572941 -403.64291 0 1134900 -403.64291 -403.64291 -0.11372924 -0.10057365 -0.32249629 0.081882231 -403.64291 0 1134986 -403.64291 -403.64291 -0.034384921 -0.037651585 0.022101797 -0.087604976 -403.64291 0 Loop time of 12.0697 on 1 procs for 568 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.64036368 -403.642907931 -403.642907931 Force two-norm initial, final = 0.970481 8.39907e-05 Force max component initial, final = 0.877168 7.49598e-05 Final line search alpha, max atom move = 1 7.49598e-05 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.36 | 10.36 | 10.36 | 0.0 | 85.83 Neigh | 0.63039 | 0.63039 | 0.63039 | 0.0 | 5.22 Comm | 0.27619 | 0.27619 | 0.27619 | 0.0 | 2.29 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.00 Modify | 0.021681 | 0.021681 | 0.021681 | 0.0 | 0.18 Other | | 0.7817 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43318 ave 43318 max 43318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43318 Ave neighs/atom = 373.431 Neighbor list builds = 78 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1134986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1134986 -403.56935 -403.56935 144.84772 -276.31101 -36.305433 747.1596 -403.56935 0 1135000 -403.57052 -403.57052 -4.9554529 17.361852 9.3517483 -41.579959 -403.57052 0 1135100 -403.57073 -403.57073 -0.94522719 -2.7871752 -2.8531448 2.8046384 -403.57073 0 1135200 -403.57074 -403.57074 1.4438228 3.422067 1.7385357 -0.82913414 -403.57074 0 1135300 -403.57074 -403.57074 0.3869614 0.40320545 -1.482692 2.2403708 -403.57074 0 1135400 -403.57074 -403.57074 0.13246229 0.031709917 0.14002924 0.22564772 -403.57074 0 1135500 -403.57074 -403.57074 -0.0035105437 -0.013245877 0.0019496887 0.00076455734 -403.57074 0 1135562 -403.57074 -403.57074 -0.02061586 -0.0083682777 -0.022851662 -0.030627642 -403.57074 0 Loop time of 12.2141 on 1 procs for 576 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.569353895 -403.57073573 -403.57073573 Force two-norm initial, final = 0.710754 3.36379e-05 Force max component initial, final = 0.639488 2.62126e-05 Final line search alpha, max atom move = 1 2.62126e-05 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.334 | 10.334 | 10.334 | 0.0 | 84.61 Neigh | 0.74445 | 0.74445 | 0.74445 | 0.0 | 6.10 Comm | 0.30488 | 0.30488 | 0.30488 | 0.0 | 2.50 Output | 0.00029612 | 0.00029612 | 0.00029612 | 0.0 | 0.00 Modify | 0.0013313 | 0.0013313 | 0.0013313 | 0.0 | 0.01 Other | | 0.829 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 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 : 1135562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1135562 -403.52448 -403.52448 99.791828 -170.46378 -15.120996 484.96025 -403.52448 0 1135600 -403.52502 -403.52502 -5.7776856 70.604162 3.0274421 -90.964661 -403.52502 0 1135700 -403.52505 -403.52505 -0.19082427 -0.35253873 -1.5122587 1.2923246 -403.52505 0 1135800 -403.52505 -403.52505 0.32832422 0.42281733 1.2124822 -0.65032687 -403.52505 0 1135900 -403.52505 -403.52505 -0.052455324 0.066087402 0.10511991 -0.32857329 -403.52505 0 1136000 -403.52505 -403.52505 -0.066912087 -0.14831932 -0.07178088 0.019363937 -403.52505 0 1136100 -403.52505 -403.52505 -0.0014739203 0.00079040756 -0.034695099 0.029482931 -403.52505 0 1136200 -403.52505 -403.52505 -0.0002391117 -0.00013716821 -0.00022845014 -0.00035171674 -403.52505 0 1136300 -403.52505 -403.52505 1.2981127e-07 6.3983494e-06 -4.688675e-06 -1.3202405e-06 -403.52505 0 1136400 -403.52505 -403.52505 7.1010314e-08 3.8575313e-08 1.8463573e-07 -1.0180104e-08 -403.52505 0 1136467 -403.52505 -403.52505 -1.2125431e-08 -5.8053516e-09 -2.213695e-09 -2.8357248e-08 -403.52505 0 Loop time of 18.5699 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 = -403.524477064 -403.525050045 -403.525050045 Force two-norm initial, final = 0.457978 2.63001e-11 Force max component initial, final = 0.415134 2.42736e-11 Final line search alpha, max atom move = 1 2.42736e-11 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.595 | 16.595 | 16.595 | 0.0 | 89.37 Neigh | 0.36875 | 0.36875 | 0.36875 | 0.0 | 1.99 Comm | 0.41472 | 0.41472 | 0.41472 | 0.0 | 2.23 Output | 0.00043511 | 0.00043511 | 0.00043511 | 0.0 | 0.00 Modify | 0.018322 | 0.018322 | 0.018322 | 0.0 | 0.10 Other | | 1.172 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1136467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136467 -403.50641 -403.50641 31.791953 -65.795141 -21.930998 183.102 -403.50641 0 1136500 -403.50651 -403.50651 -6.5626627 -4.8633178 -10.357503 -4.4671675 -403.50651 0 1136600 -403.50651 -403.50651 1.1682205 4.8875571 -0.038187966 -1.3447078 -403.50651 0 1136700 -403.50651 -403.50651 0.30793042 0.066551245 0.52728048 0.32995955 -403.50651 0 1136795 -403.50651 -403.50651 0.025381767 -0.039684574 0.021883475 0.0939464 -403.50651 0 Loop time of 6.71179 on 1 procs for 328 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.506411934 -403.506510439 -403.506510439 Force two-norm initial, final = 0.17596 0.000120171 Force max component initial, final = 0.156754 8.04266e-05 Final line search alpha, max atom move = 1 8.04266e-05 Iterations, force evaluations = 328 656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9058 | 5.9058 | 5.9058 | 0.0 | 87.99 Neigh | 0.12699 | 0.12699 | 0.12699 | 0.0 | 1.89 Comm | 0.20403 | 0.20403 | 0.20403 | 0.0 | 3.04 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.00 Modify | 0.00076866 | 0.00076866 | 0.00076866 | 0.0 | 0.01 Other | | 0.474 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 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 : 1136795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1136795 -403.5154 -403.5154 -18.10093 43.072184 -4.7919904 -92.582982 -403.5154 0 1136800 -403.51542 -403.51542 -8.7253202 1.7146538 -26.949556 -0.9410583 -403.51542 0 1136900 -403.51543 -403.51543 0.63199456 5.5813263 -4.4381196 0.75277701 -403.51543 0 1137000 -403.51543 -403.51543 0.76062669 1.1941577 0.0047131797 1.0830092 -403.51543 0 1137100 -403.51543 -403.51543 0.048792555 -0.40474525 0.50804187 0.043081037 -403.51543 0 1137200 -403.51543 -403.51543 -0.061257429 0.23118 -0.093034057 -0.32191823 -403.51543 0 1137300 -403.51543 -403.51543 0.032036007 0.10184078 0.076499481 -0.082232235 -403.51543 0 1137400 -403.51543 -403.51543 0.019255188 0.01828774 0.022384276 0.017093548 -403.51543 0 1137448 -403.51543 -403.51543 0.0049424697 0.012229905 0.036344595 -0.033747091 -403.51543 0 Loop time of 13.2752 on 1 procs for 653 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.515396558 -403.515433345 -403.515433345 Force two-norm initial, final = 0.093043 4.7149e-05 Force max component initial, final = 0.0792633 3.11155e-05 Final line search alpha, max atom move = 1 3.11155e-05 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.927 | 11.927 | 11.927 | 0.0 | 89.84 Neigh | 0.19978 | 0.19978 | 0.19978 | 0.0 | 1.50 Comm | 0.338 | 0.338 | 0.338 | 0.0 | 2.55 Output | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.00 Modify | 0.021818 | 0.021818 | 0.021818 | 0.0 | 0.16 Other | | 0.7884 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43252 ave 43252 max 43252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43252 Ave neighs/atom = 372.862 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 : 1137448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1137448 -403.55135 -403.55135 -79.341436 140.77805 0.208672 -379.01103 -403.55135 0 1137500 -403.5517 -403.5517 -17.330497 -19.956424 5.5061392 -37.541205 -403.5517 0 1137600 -403.55172 -403.55172 -0.8987418 -1.8335616 -1.1469731 0.28430937 -403.55172 0 1137700 -403.55172 -403.55172 0.17608926 -0.0083885629 0.021234959 0.51542138 -403.55172 0 1137800 -403.55172 -403.55172 -0.17803749 -0.21888571 -0.081728058 -0.23349869 -403.55172 0 1137900 -403.55172 -403.55172 -0.029080681 -0.028139065 -0.06537493 0.0062719532 -403.55172 0 1138000 -403.55172 -403.55172 -0.011768567 -0.0030247803 0.017892908 -0.050173828 -403.55172 0 1138100 -403.55172 -403.55172 -0.0030469041 0.00018799371 0.0066904284 -0.016019134 -403.55172 0 1138138 -403.55172 -403.55172 -0.0018793167 -0.0037319305 -0.007748212 0.0058421923 -403.55172 0 Loop time of 14.196 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 = -403.55135376 -403.551718749 -403.551718749 Force two-norm initial, final = 0.359968 1.1308e-05 Force max component initial, final = 0.324477 6.63302e-06 Final line search alpha, max atom move = 1 6.63302e-06 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.661 | 12.661 | 12.661 | 0.0 | 89.19 Neigh | 0.33742 | 0.33742 | 0.33742 | 0.0 | 2.38 Comm | 0.27796 | 0.27796 | 0.27796 | 0.0 | 1.96 Output | 0.00034547 | 0.00034547 | 0.00034547 | 0.0 | 0.00 Modify | 0.0015278 | 0.0015278 | 0.0015278 | 0.0 | 0.01 Other | | 0.9173 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43280 ave 43280 max 43280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43280 Ave neighs/atom = 373.103 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1138138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1138138 -403.6139 -403.6139 -135.71172 221.64372 26.4898 -655.26867 -403.6139 0 1138200 -403.61491 -403.61491 3.2513488 5.2993906 -22.605131 27.059786 -403.61491 0 1138300 -403.61495 -403.61495 2.9403744 3.5454465 9.3840899 -4.1084132 -403.61495 0 1138400 -403.61495 -403.61495 -3.6963828 -4.0074016 -5.4418118 -1.639935 -403.61495 0 1138500 -403.61495 -403.61495 1.6487591 0.47499501 2.1532812 2.318001 -403.61495 0 1138600 -403.61495 -403.61495 0.099564339 -0.20911448 -0.0051925821 0.51300008 -403.61495 0 1138700 -403.61495 -403.61495 0.24033406 0.47088515 0.089328421 0.16078861 -403.61495 0 1138800 -403.61495 -403.61495 -0.0098194695 -0.027469418 0.00070734911 -0.00269634 -403.61495 0 1138900 -403.61495 -403.61495 0.00011006851 0.00010355747 0.00010756655 0.0001190815 -403.61495 0 1139000 -403.61495 -403.61495 -1.3628537e-07 -4.4768144e-07 5.0693159e-08 -1.1867826e-08 -403.61495 0 1139027 -403.61495 -403.61495 -4.210346e-09 -4.4534621e-09 -1.783504e-09 -6.3940719e-09 -403.61495 0 Loop time of 18.7842 on 1 procs for 889 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.613897851 -403.6149542 -403.6149542 Force two-norm initial, final = 0.615932 1.17054e-11 Force max component initial, final = 0.560941 5.47385e-12 Final line search alpha, max atom move = 1 5.47385e-12 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.424 | 16.424 | 16.424 | 0.0 | 87.43 Neigh | 0.8413 | 0.8413 | 0.8413 | 0.0 | 4.48 Comm | 0.52639 | 0.52639 | 0.52639 | 0.0 | 2.80 Output | 0.00049233 | 0.00049233 | 0.00049233 | 0.0 | 0.00 Modify | 0.0020483 | 0.0020483 | 0.0020483 | 0.0 | 0.01 Other | | 0.9902 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7442 ave 7442 max 7442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43288 ave 43288 max 43288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43288 Ave neighs/atom = 373.172 Neighbor list builds = 102 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1139027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139027 -403.70203 -403.70203 -176.09364 322.44674 47.260141 -897.98781 -403.70203 0 1139100 -403.70404 -403.70404 27.43453 14.612116 -22.97494 90.666414 -403.70404 0 1139200 -403.70408 -403.70408 -0.01885103 -2.2994792 -0.090344668 2.3332707 -403.70408 0 1139300 -403.70408 -403.70408 -3.0345725 -4.2361181 -1.5407239 -3.3268754 -403.70408 0 1139400 -403.70408 -403.70408 -0.19350449 0.26697707 -0.54028609 -0.30720445 -403.70408 0 1139500 -403.70408 -403.70408 -0.013561586 0.065026583 -0.0046120884 -0.10109925 -403.70408 0 1139600 -403.70408 -403.70408 -0.019551598 -0.070196778 -0.15119243 0.16273442 -403.70408 0 1139690 -403.70408 -403.70408 -0.00043112539 -0.00024687947 -0.00078064145 -0.00026585526 -403.70408 0 Loop time of 14.2057 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 = -403.702030038 -403.704077931 -403.704077931 Force two-norm initial, final = 0.850476 8.92513e-07 Force max component initial, final = 0.768614 6.68085e-07 Final line search alpha, max atom move = 1 6.68085e-07 Iterations, force evaluations = 663 1326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.292 | 12.292 | 12.292 | 0.0 | 86.53 Neigh | 0.69164 | 0.69164 | 0.69164 | 0.0 | 4.87 Comm | 0.44114 | 0.44114 | 0.44114 | 0.0 | 3.11 Output | 0.016573 | 0.016573 | 0.016573 | 0.0 | 0.12 Modify | 0.02198 | 0.02198 | 0.02198 | 0.0 | 0.15 Other | | 0.7421 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7441 ave 7441 max 7441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43276 ave 43276 max 43276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43276 Ave neighs/atom = 373.069 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 : 1139690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1139690 -403.81439 -403.81439 -230.76876 385.42586 67.99755 -1145.7297 -403.81439 0 1139700 -403.81686 -403.81686 -114.09619 -130.26335 -581.34569 369.32048 -403.81686 0 1139800 -403.81771 -403.81771 -3.7851637 -19.13146 -11.59275 19.368718 -403.81771 0 1139900 -403.81773 -403.81773 -1.5089371 4.8074186 -4.4633488 -4.8708812 -403.81773 0 1140000 -403.81773 -403.81773 -1.3643565 -3.492452 -1.1736468 0.57302931 -403.81773 0 1140100 -403.81773 -403.81773 -1.2469588 -1.3955489 -1.6160721 -0.72925525 -403.81773 0 1140200 -403.81773 -403.81773 0.092252706 0.024288164 0.20198469 0.050485266 -403.81773 0 1140300 -403.81773 -403.81773 -0.00046513506 0.0014746788 0.01184252 -0.014712604 -403.81773 0 1140344 -403.81773 -403.81773 -0.0064369292 -0.010023853 -0.0074198977 -0.0018670367 -403.81773 0 Loop time of 13.8836 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 = -403.814388749 -403.817729087 -403.817729087 Force two-norm initial, final = 1.07762 1.13129e-05 Force max component initial, final = 0.980484 8.57486e-06 Final line search alpha, max atom move = 1 8.57486e-06 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.121 | 12.121 | 12.121 | 0.0 | 87.30 Neigh | 0.53814 | 0.53814 | 0.53814 | 0.0 | 3.88 Comm | 0.40574 | 0.40574 | 0.40574 | 0.0 | 2.92 Output | 0.00033784 | 0.00033784 | 0.00033784 | 0.0 | 0.00 Modify | 0.0014687 | 0.0014687 | 0.0014687 | 0.0 | 0.01 Other | | 0.8169 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7431 ave 7431 max 7431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43264 ave 43264 max 43264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43264 Ave neighs/atom = 372.966 Neighbor list builds = 84 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1140344 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1140344 -403.94927 -403.94927 -259.41913 459.14745 95.246399 -1332.6513 -403.94927 0 1140400 -403.9537 -403.9537 -58.551185 -98.269899 0.21845778 -77.602114 -403.9537 0 1140500 -403.95397 -403.95397 41.318153 49.141888 37.779997 37.032573 -403.95397 0 1140600 -403.95399 -403.95399 4.303819 5.9764554 5.1366235 1.798378 -403.95399 0 1140700 -403.95399 -403.95399 0.9355589 0.37188637 0.56593736 1.868853 -403.95399 0 1140800 -403.95399 -403.95399 -0.49643641 -0.65615599 0.88949933 -1.7226526 -403.95399 0 1140900 -403.95399 -403.95399 -0.15090832 -0.0014205451 0.046992374 -0.4982968 -403.95399 0 1141000 -403.95399 -403.95399 0.093815236 0.17459377 0.096716338 0.010135605 -403.95399 0 1141100 -403.95399 -403.95399 -0.00077084492 0.037113327 0.010556088 -0.04998195 -403.95399 0 1141200 -403.95399 -403.95399 -0.010257195 -0.029902822 0.0040685513 -0.0049373127 -403.95399 0 1141263 -403.95399 -403.95399 0.020273119 0.017840968 0.017880312 0.025098076 -403.95399 0 Loop time of 19.961 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 = -403.949274672 -403.953993681 -403.953993681 Force two-norm initial, final = 1.25863 3.33205e-05 Force max component initial, final = 1.14018 2.14758e-05 Final line search alpha, max atom move = 1 2.14758e-05 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.047 | 17.047 | 17.047 | 0.0 | 85.40 Neigh | 1.247 | 1.247 | 1.247 | 0.0 | 6.25 Comm | 0.55892 | 0.55892 | 0.55892 | 0.0 | 2.80 Output | 0.00042415 | 0.00042415 | 0.00042415 | 0.0 | 0.00 Modify | 0.038795 | 0.038795 | 0.038795 | 0.0 | 0.19 Other | | 1.069 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7421 ave 7421 max 7421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43240 ave 43240 max 43240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43240 Ave neighs/atom = 372.759 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 : 1141263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1141263 -404.1041 -404.1041 -307.07892 473.78644 125.93212 -1520.9553 -404.1041 0 1141300 -404.10989 -404.10989 -27.631594 -57.696271 3.9578022 -29.156315 -404.10989 0 1141400 -404.11027 -404.11027 5.7529994 8.3381259 1.4713328 7.4495396 -404.11027 0 1141500 -404.11028 -404.11028 1.4684143 3.2723258 3.4755473 -2.3426302 -404.11028 0 1141600 -404.11029 -404.11029 0.32431757 2.7858847 -0.078479638 -1.7344524 -404.11029 0 1141700 -404.11029 -404.11029 1.5342472 5.0527803 -2.3589144 1.9088759 -404.11029 0 1141800 -404.11029 -404.11029 1.1247287 -0.20013046 1.0676912 2.5066253 -404.11029 0 1141900 -404.11029 -404.11029 0.56458532 0.53398324 0.69226585 0.46750688 -404.11029 0 1142000 -404.11029 -404.11029 0.22731466 0.6415435 -0.12633564 0.16673612 -404.11029 0 1142100 -404.11029 -404.11029 0.015449443 0.019352702 0.014088882 0.012906745 -404.11029 0 1142200 -404.11029 -404.11029 0.010598162 0.027175771 0.012571139 -0.0079524231 -404.11029 0 1142300 -404.11029 -404.11029 0.012854414 -0.0019042617 0.039142767 0.0013247354 -404.11029 0 1142400 -404.11029 -404.11029 1.8238842e-05 1.5238839e-05 1.9595192e-05 1.9882496e-05 -404.11029 0 1142500 -404.11029 -404.11029 -2.5304441e-09 -1.0936742e-08 -5.3318881e-09 8.6772983e-09 -404.11029 0 1142547 -404.11029 -404.11029 4.4558718e-10 1.9748996e-09 2.0363819e-09 -2.6745199e-09 -404.11029 0 Loop time of 26.6748 on 1 procs for 1284 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.104104654 -404.110287691 -404.110287691 Force two-norm initial, final = 1.4238 4.16772e-12 Force max component initial, final = 1.30094 2.28796e-12 Final line search alpha, max atom move = 1 2.28796e-12 Iterations, force evaluations = 1284 2568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.187 | 23.187 | 23.187 | 0.0 | 86.93 Neigh | 0.80251 | 0.80251 | 0.80251 | 0.0 | 3.01 Comm | 0.76973 | 0.76973 | 0.76973 | 0.0 | 2.89 Output | 0.037268 | 0.037268 | 0.037268 | 0.0 | 0.14 Modify | 0.023295 | 0.023295 | 0.023295 | 0.0 | 0.09 Other | | 1.855 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7403 ave 7403 max 7403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43224 ave 43224 max 43224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43224 Ave neighs/atom = 372.621 Neighbor list builds = 100 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1142547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1142547 -404.27507 -404.27507 -330.83767 473.13212 161.86369 -1627.5088 -404.27507 0 1142600 -404.28194 -404.28194 113.17248 79.99515 114.24795 145.27434 -404.28194 0 1142700 -404.28239 -404.28239 -46.226853 -56.030338 -54.149539 -28.500683 -404.28239 0 1142800 -404.28243 -404.28243 -4.1284667 -11.869753 -6.1700402 5.6543936 -404.28243 0 1142900 -404.28243 -404.28243 0.32693472 1.5693732 -2.9525167 2.3639477 -404.28243 0 1143000 -404.28243 -404.28243 -0.80236758 -1.0970636 0.51855104 -1.8285902 -404.28243 0 1143100 -404.28243 -404.28243 0.072726895 -0.35865781 0.072095277 0.50474321 -404.28243 0 1143200 -404.28243 -404.28243 -0.054502168 -0.4131347 0.10931801 0.14031019 -404.28243 0 1143300 -404.28243 -404.28243 -0.061789202 0.18576504 -0.059023064 -0.31210958 -404.28243 0 1143400 -404.28243 -404.28243 0.045850859 0.15864015 0.020209855 -0.04129743 -404.28243 0 1143500 -404.28243 -404.28243 0.0030266375 0.0019338232 0.0077464296 -0.00060034033 -404.28243 0 1143600 -404.28243 -404.28243 0.00071518047 0.00094099383 0.00088700456 0.00031754301 -404.28243 0 1143700 -404.28243 -404.28243 3.0924371e-07 -1.0155307e-06 1.8311014e-06 1.1216047e-07 -404.28243 0 1143764 -404.28243 -404.28243 1.5777257e-07 -1.4790798e-07 4.8076591e-07 1.4045978e-07 -404.28243 0 Loop time of 26.9941 on 1 procs for 1217 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.275065328 -404.282431553 -404.282431553 Force two-norm initial, final = 1.51934 4.49306e-10 Force max component initial, final = 1.39165 4.10973e-10 Final line search alpha, max atom move = 1 4.10973e-10 Iterations, force evaluations = 1217 2434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.188 | 22.188 | 22.188 | 0.0 | 82.20 Neigh | 2.4786 | 2.4786 | 2.4786 | 0.0 | 9.18 Comm | 0.62771 | 0.62771 | 0.62771 | 0.0 | 2.33 Output | 0.0005877 | 0.0005877 | 0.0005877 | 0.0 | 0.00 Modify | 0.0027769 | 0.0027769 | 0.0027769 | 0.0 | 0.01 Other | | 1.696 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7412 ave 7412 max 7412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43252 ave 43252 max 43252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43252 Ave neighs/atom = 372.862 Neighbor list builds = 272 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 : 1143764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1143764 -404.45643 -404.45643 -342.80537 449.5928 208.60886 -1686.6178 -404.45643 0 1143800 -404.46387 -404.46387 7.9381268 -119.02776 -65.618557 208.4607 -404.46387 0 1143900 -404.46455 -404.46455 7.7169115 20.489802 18.52874 -15.867808 -404.46455 0 1144000 -404.46461 -404.46461 3.9199553 -1.3161006 -2.9448105 16.020777 -404.46461 0 1144100 -404.46462 -404.46462 1.312161 -0.49740376 1.3372463 3.0966404 -404.46462 0 1144200 -404.46462 -404.46462 -1.9951747 -2.0510303 -6.1074932 2.1729995 -404.46462 0 1144300 -404.46462 -404.46462 0.40185684 0.31888543 1.1081417 -0.22145667 -404.46462 0 1144400 -404.46462 -404.46462 -0.40000325 -0.3211082 0.13046941 -1.009371 -404.46462 0 1144422 -404.46462 -404.46462 -0.04320207 0.01229857 0.0048632053 -0.14676799 -404.46462 0 Loop time of 15.1855 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 = -404.456434835 -404.464617162 -404.464617162 Force two-norm initial, final = 1.57036 0.000142922 Force max component initial, final = 1.4417 0.000125483 Final line search alpha, max atom move = 1 0.000125483 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.748 | 11.748 | 11.748 | 0.0 | 77.36 Neigh | 1.7894 | 1.7894 | 1.7894 | 0.0 | 11.78 Comm | 0.54571 | 0.54571 | 0.54571 | 0.0 | 3.59 Output | 0.00034523 | 0.00034523 | 0.00034523 | 0.0 | 0.00 Modify | 0.0014608 | 0.0014608 | 0.0014608 | 0.0 | 0.01 Other | | 1.101 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7403 ave 7403 max 7403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43296 ave 43296 max 43296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43296 Ave neighs/atom = 373.241 Neighbor list builds = 206 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 : 1144422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144422 -404.64118 -404.64118 -344.35597 396.5331 263.87617 -1693.4772 -404.64118 0 1144500 -404.64945 -404.64945 14.999066 40.466156 17.331149 -12.800105 -404.64945 0 1144600 -404.64962 -404.64962 -7.8995322 -4.2013815 -6.3494992 -13.147716 -404.64962 0 1144700 -404.64962 -404.64962 -1.8726978 4.0453423 -7.5537332 -2.1097026 -404.64962 0 1144800 -404.64962 -404.64962 -0.026535679 0.21278236 -0.47310408 0.18071468 -404.64962 0 1144900 -404.64962 -404.64962 -0.017984949 -0.036617905 0.0034290973 -0.02076604 -404.64962 0 1144979 -404.64962 -404.64962 -0.020571366 -0.053372456 -0.03654096 0.028199317 -404.64962 0 Loop time of 12.0947 on 1 procs for 557 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.641180266 -404.649619149 -404.649619149 Force two-norm initial, final = 1.57206 9.7986e-05 Force max component initial, final = 1.44707 4.55809e-05 Final line search alpha, max atom move = 1 4.55809e-05 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.999 | 9.999 | 9.999 | 0.0 | 82.67 Neigh | 0.81001 | 0.81001 | 0.81001 | 0.0 | 6.70 Comm | 0.38672 | 0.38672 | 0.38672 | 0.0 | 3.20 Output | 0.00027204 | 0.00027204 | 0.00027204 | 0.0 | 0.00 Modify | 0.0012603 | 0.0012603 | 0.0012603 | 0.0 | 0.01 Other | | 0.8975 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7394 ave 7394 max 7394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43352 ave 43352 max 43352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43352 Ave neighs/atom = 373.724 Neighbor list builds = 91 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 : 1144979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1144979 -404.82117 -404.82117 -325.73061 304.93901 329.44265 -1611.5735 -404.82117 0 1145000 -404.82763 -404.82763 -84.058206 68.664143 -118.35041 -202.48835 -404.82763 0 1145100 -404.82898 -404.82898 7.2681331 -2.9293851 38.546361 -13.812577 -404.82898 0 1145200 -404.82908 -404.82908 -1.7279062 3.5957883 -3.5076258 -5.2718811 -404.82908 0 1145300 -404.82908 -404.82908 1.2749765 -0.1751068 0.61857892 3.3814574 -404.82908 0 1145400 -404.82908 -404.82908 1.280184 -0.22613512 1.6932894 2.3733978 -404.82908 0 1145500 -404.82908 -404.82908 -0.26834785 -1.1131146 0.069195946 0.23887506 -404.82908 0 1145600 -404.82908 -404.82908 0.45431287 0.24293658 0.086469522 1.0335325 -404.82908 0 1145700 -404.82908 -404.82908 -0.0048727495 -0.044066827 0.029332858 0.00011572031 -404.82908 0 1145757 -404.82908 -404.82908 0.0019915404 0.0019264837 0.0021018335 0.001946304 -404.82908 0 Loop time of 16.9759 on 1 procs for 778 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.821165464 -404.829081327 -404.829081327 Force two-norm initial, final = 1.49626 3.24648e-06 Force max component initial, final = 1.37664 1.7948e-06 Final line search alpha, max atom move = 1 1.7948e-06 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.095 | 14.095 | 14.095 | 0.0 | 83.03 Neigh | 1.1779 | 1.1779 | 1.1779 | 0.0 | 6.94 Comm | 0.5812 | 0.5812 | 0.5812 | 0.0 | 3.42 Output | 0.00038719 | 0.00038719 | 0.00038719 | 0.0 | 0.00 Modify | 0.018029 | 0.018029 | 0.018029 | 0.0 | 0.11 Other | | 1.104 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7395 ave 7395 max 7395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43404 ave 43404 max 43404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43404 Ave neighs/atom = 374.172 Neighbor list builds = 144 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1145757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1145757 -404.9868 -404.9868 -306.18808 144.16154 398.42715 -1461.1529 -404.9868 0 1145800 -404.99304 -404.99304 -81.115284 17.962906 -237.36763 -23.941131 -404.99304 0 1145900 -404.99344 -404.99344 7.3098809 42.308606 -6.1971926 -14.18177 -404.99344 0 1146000 -404.99345 -404.99345 0.12677548 -2.2485197 -0.21259381 2.84144 -404.99345 0 1146100 -404.99345 -404.99345 -0.59127457 1.0075463 -1.9456424 -0.83572759 -404.99345 0 1146200 -404.99345 -404.99345 1.5416746 2.1024847 1.8768795 0.6456596 -404.99345 0 1146300 -404.99345 -404.99345 0.15660686 -0.034335151 0.41743993 0.086715806 -404.99345 0 1146400 -404.99345 -404.99345 1.5988323e-05 0.0046370748 0.045021574 -0.049610684 -404.99345 0 1146500 -404.99345 -404.99345 -0.021888442 -0.030895521 -0.0061741682 -0.028595636 -404.99345 0 1146600 -404.99345 -404.99345 0.00072547278 0.00015424038 0.0018166184 0.00020555951 -404.99345 0 1146614 -404.99345 -404.99345 0.0070378716 0.0051622438 0.010223857 0.005727514 -404.99345 0 Loop time of 18.1642 on 1 procs for 857 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.986803869 -404.993454437 -404.993454437 Force two-norm initial, final = 1.36088 1.15263e-05 Force max component initial, final = 1.24778 8.72751e-06 Final line search alpha, max atom move = 1 8.72751e-06 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.017 | 16.017 | 16.017 | 0.0 | 88.18 Neigh | 0.79461 | 0.79461 | 0.79461 | 0.0 | 4.37 Comm | 0.33766 | 0.33766 | 0.33766 | 0.0 | 1.86 Output | 0.00045991 | 0.00045991 | 0.00045991 | 0.0 | 0.00 Modify | 0.0020621 | 0.0020621 | 0.0020621 | 0.0 | 0.01 Other | | 1.013 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7396 ave 7396 max 7396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43380 ave 43380 max 43380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43380 Ave neighs/atom = 373.966 Neighbor list builds = 95 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 : 1146614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1146614 -405.12828 -405.12828 -264.07857 -45.358737 472.49408 -1219.371 -405.12828 0 1146700 -405.13295 -405.13295 -24.438805 15.393885 10.609656 -99.319956 -405.13295 0 1146800 -405.13311 -405.13311 7.8164963 11.041243 10.759371 1.6488748 -405.13311 0 1146900 -405.13311 -405.13311 0.98895148 1.7688026 -3.5381551 4.7362069 -405.13311 0 1147000 -405.13312 -405.13312 1.7818386 1.6023384 0.49255335 3.250624 -405.13312 0 1147100 -405.13312 -405.13312 0.41366052 0.7800903 0.058997414 0.40189385 -405.13312 0 1147200 -405.13312 -405.13312 -0.089341319 -0.18584727 -0.10342338 0.021246692 -405.13312 0 1147300 -405.13312 -405.13312 -0.0650095 -0.078166748 -0.075689768 -0.041171984 -405.13312 0 1147400 -405.13312 -405.13312 -1.9582076e-05 -0.00055810458 0.00051270881 -1.3350461e-05 -405.13312 0 1147500 -405.13312 -405.13312 -2.8967813e-08 7.0612634e-08 7.5018939e-09 -1.6501797e-07 -405.13312 0 1147582 -405.13312 -405.13312 -7.8064757e-10 -1.796325e-08 1.1677014e-08 3.9442935e-09 -405.13312 0 Loop time of 20.7526 on 1 procs for 968 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.128278125 -405.133115735 -405.133115735 Force two-norm initial, final = 1.16896 2.12049e-11 Force max component initial, final = 1.04103 1.53322e-11 Final line search alpha, max atom move = 1 1.53322e-11 Iterations, force evaluations = 968 1936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.055 | 18.055 | 18.055 | 0.0 | 87.00 Neigh | 1.0734 | 1.0734 | 1.0734 | 0.0 | 5.17 Comm | 0.46124 | 0.46124 | 0.46124 | 0.0 | 2.22 Output | 0.00042415 | 0.00042415 | 0.00042415 | 0.0 | 0.00 Modify | 0.002254 | 0.002254 | 0.002254 | 0.0 | 0.01 Other | | 1.16 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7388 ave 7388 max 7388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43376 ave 43376 max 43376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43376 Ave neighs/atom = 373.931 Neighbor list builds = 132 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1147582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1147582 -405.23697 -405.23697 -182.50597 -206.72981 547.2615 -888.04959 -405.23697 0 1147600 -405.2393 -405.2393 37.779203 -5.294103 55.656705 62.975007 -405.2393 0 1147700 -405.23981 -405.23981 12.286664 -38.454753 20.445846 54.868899 -405.23981 0 1147800 -405.23982 -405.23982 0.52855471 1.3029088 2.8418442 -2.5590889 -405.23982 0 1147900 -405.23983 -405.23983 -2.8650547 -2.8355326 -6.837789 1.0781575 -405.23983 0 1148000 -405.23983 -405.23983 -2.0676667 -2.1778665 -0.98230438 -3.0428293 -405.23983 0 1148100 -405.23983 -405.23983 -0.24146251 0.29046678 -0.68239062 -0.33246371 -405.23983 0 1148200 -405.23983 -405.23983 -0.078154728 -0.22579834 0.20346104 -0.21212689 -405.23983 0 1148300 -405.23983 -405.23983 -0.092555187 -0.13754718 0.020901701 -0.16102009 -405.23983 0 1148400 -405.23983 -405.23983 0.018916129 -0.0015222041 -0.0087362501 0.067006841 -405.23983 0 1148500 -405.23983 -405.23983 0.015414283 0.015770612 0.015164964 0.015307272 -405.23983 0 1148552 -405.23983 -405.23983 -0.0031826803 0.008554074 0.0071411527 -0.025243268 -405.23983 0 Loop time of 20.6888 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 = -405.236968376 -405.239826278 -405.239826278 Force two-norm initial, final = 0.945144 3.37531e-05 Force max component initial, final = 0.758 2.15506e-05 Final line search alpha, max atom move = 1 2.15506e-05 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.555 | 17.555 | 17.555 | 0.0 | 84.85 Neigh | 1.0004 | 1.0004 | 1.0004 | 0.0 | 4.84 Comm | 0.50459 | 0.50459 | 0.50459 | 0.0 | 2.44 Output | 0.00049806 | 0.00049806 | 0.00049806 | 0.0 | 0.00 Modify | 0.022601 | 0.022601 | 0.022601 | 0.0 | 0.11 Other | | 1.606 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7398 ave 7398 max 7398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43368 ave 43368 max 43368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43368 Ave neighs/atom = 373.862 Neighbor list builds = 120 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1148552 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1148552 -405.30757 -405.30757 -138.47314 -395.54226 582.38985 -602.267 -405.30757 0 1148600 -405.30883 -405.30883 31.773969 15.657738 18.160712 61.503457 -405.30883 0 1148700 -405.3089 -405.3089 -14.363254 -13.507256 -21.883701 -7.6988042 -405.3089 0 1148800 -405.3089 -405.3089 -3.2395131 -4.0866448 -4.6271062 -1.0047883 -405.3089 0 1148900 -405.3089 -405.3089 0.9880137 1.955919 2.2243501 -1.216228 -405.3089 0 1149000 -405.3089 -405.3089 0.17323955 0.12785922 0.15021379 0.24164562 -405.3089 0 1149100 -405.3089 -405.3089 0.030831005 -0.056455556 0.097755216 0.051193356 -405.3089 0 1149114 -405.3089 -405.3089 0.00955201 0.017348435 0.015569481 -0.0042618853 -405.3089 0 Loop time of 12.142 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 = -405.307574718 -405.308898509 -405.308898509 Force two-norm initial, final = 0.809542 4.26746e-05 Force max component initial, final = 0.513989 1.48069e-05 Final line search alpha, max atom move = 1 1.48069e-05 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.603 | 10.603 | 10.603 | 0.0 | 87.32 Neigh | 0.66428 | 0.66428 | 0.66428 | 0.0 | 5.47 Comm | 0.26813 | 0.26813 | 0.26813 | 0.0 | 2.21 Output | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.00 Modify | 0.0013463 | 0.0013463 | 0.0013463 | 0.0 | 0.01 Other | | 0.605 | | | 4.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7378 ave 7378 max 7378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43351 ave 43351 max 43351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43351 Ave neighs/atom = 373.716 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 : 1149114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1149114 -405.33973 -405.33973 -53.967657 -536.43408 626.66352 -252.13242 -405.33973 0 1149200 -405.34021 -405.34021 2.6865431 7.2310022 1.0411751 -0.21254797 -405.34021 0 1149300 -405.34022 -405.34022 -1.277089 -4.7948771 -3.3627143 4.3263245 -405.34022 0 1149400 -405.34022 -405.34022 -0.015497923 0.3960052 -1.3692324 0.92673343 -405.34022 0 1149500 -405.34022 -405.34022 -0.048378945 -1.1259669 0.26198086 0.71884923 -405.34022 0 1149600 -405.34022 -405.34022 0.18561159 0.21327855 0.66112159 -0.31756537 -405.34022 0 1149700 -405.34022 -405.34022 0.10984214 -0.047348787 0.12319529 0.25367991 -405.34022 0 1149800 -405.34022 -405.34022 0.00059119616 0.0044765875 0.010026194 -0.012729193 -405.34022 0 1149900 -405.34022 -405.34022 4.5780195e-08 -4.7472266e-07 5.6032801e-07 5.1735234e-08 -405.34022 0 1150000 -405.34022 -405.34022 1.1566712e-07 3.687442e-07 9.2930533e-08 -1.1467337e-07 -405.34022 0 1150074 -405.34022 -405.34022 -9.864464e-09 -3.4864304e-08 1.8206453e-09 3.4502665e-09 -405.34022 0 Loop time of 19.8932 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 = -405.339729744 -405.340220974 -405.340220974 Force two-norm initial, final = 0.740658 3.009e-11 Force max component initial, final = 0.534755 2.97622e-11 Final line search alpha, max atom move = 1 2.97622e-11 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.619 | 17.619 | 17.619 | 0.0 | 88.57 Neigh | 0.58962 | 0.58962 | 0.58962 | 0.0 | 2.96 Comm | 0.50686 | 0.50686 | 0.50686 | 0.0 | 2.55 Output | 0.00043225 | 0.00043225 | 0.00043225 | 0.0 | 0.00 Modify | 0.0021343 | 0.0021343 | 0.0021343 | 0.0 | 0.01 Other | | 1.175 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7397 ave 7397 max 7397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43312 ave 43312 max 43312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43312 Ave neighs/atom = 373.379 Neighbor list builds = 68 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 : 1150074 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150074 -405.33787 -405.33787 31.887876 -628.6421 661.01646 63.289264 -405.33787 0 1150100 -405.33808 -405.33808 -4.3518588 -5.0995991 2.2401656 -10.196143 -405.33808 0 1150200 -405.33808 -405.33808 0.16322735 -0.77663459 1.5241973 -0.25788067 -405.33808 0 1150300 -405.33808 -405.33808 -0.88475689 -0.095199642 -1.2773702 -1.2817009 -405.33808 0 1150400 -405.33808 -405.33808 -0.023955604 -0.19512503 0.22721881 -0.10396059 -405.33808 0 1150500 -405.33808 -405.33808 -0.016355666 -0.033914354 -0.024727689 0.0095750436 -405.33808 0 1150600 -405.33808 -405.33808 -1.858457e-06 2.7118202e-05 2.1397361e-05 -5.4090933e-05 -405.33808 0 1150700 -405.33808 -405.33808 -4.5693045e-07 -9.2563182e-07 5.6954562e-08 -5.0211409e-07 -405.33808 0 1150800 -405.33808 -405.33808 -9.2787933e-10 -3.2902466e-09 1.1455976e-09 -6.3898896e-10 -405.33808 0 1150900 -405.33808 -405.33808 -4.1059281e-10 -4.5051491e-09 2.0128859e-09 1.2604848e-09 -405.33808 0 1150906 -405.33808 -405.33808 -8.0767659e-10 4.5250516e-10 -1.2752839e-09 -1.600251e-09 -405.33808 0 Loop time of 16.8198 on 1 procs for 832 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.337868245 -405.338082239 -405.338082239 Force two-norm initial, final = 0.78066 3.48495e-12 Force max component initial, final = 0.564104 1.36564e-12 Final line search alpha, max atom move = 1 1.36564e-12 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.249 | 15.249 | 15.249 | 0.0 | 90.66 Neigh | 0.069751 | 0.069751 | 0.069751 | 0.0 | 0.41 Comm | 0.34741 | 0.34741 | 0.34741 | 0.0 | 2.07 Output | 0.00046635 | 0.00046635 | 0.00046635 | 0.0 | 0.00 Modify | 0.0019081 | 0.0019081 | 0.0019081 | 0.0 | 0.01 Other | | 1.152 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7397 ave 7397 max 7397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43315 ave 43315 max 43315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43315 Ave neighs/atom = 373.405 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 : 1150906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1150906 -405.30911 -405.30911 44.676556 -741.30036 628.63578 246.69425 -405.30911 0 1151000 -405.30953 -405.30953 -3.0679926 -0.66288853 -15.722198 7.1811086 -405.30953 0 1151100 -405.30954 -405.30954 0.69597187 -0.82595079 -1.1555291 4.0693955 -405.30954 0 1151200 -405.30954 -405.30954 0.73964398 0.74107793 0.5763975 0.90145651 -405.30954 0 1151300 -405.30954 -405.30954 -0.13437985 -0.14091974 -0.24582249 -0.016397325 -405.30954 0 1151400 -405.30954 -405.30954 -0.067984812 0.042867369 0.08387956 -0.33070137 -405.30954 0 1151500 -405.30954 -405.30954 0.063120575 0.0094171667 0.039606315 0.14033824 -405.30954 0 1151600 -405.30954 -405.30954 -0.021313776 -0.023013012 -0.020631053 -0.020297263 -405.30954 0 1151700 -405.30954 -405.30954 6.731479e-06 0.00010231863 -1.5405451e-05 -6.6718744e-05 -405.30954 0 1151800 -405.30954 -405.30954 2.0748618e-07 -9.0381201e-08 6.4587132e-07 6.6968432e-08 -405.30954 0 1151894 -405.30954 -405.30954 -8.1791151e-09 -1.4469192e-09 -1.5182846e-08 -7.9075799e-09 -405.30954 0 Loop time of 20.2518 on 1 procs for 988 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.309111427 -405.309537554 -405.309537554 Force two-norm initial, final = 0.858957 1.54335e-11 Force max component initial, final = 0.632632 1.29531e-11 Final line search alpha, max atom move = 1 1.29531e-11 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.873 | 17.873 | 17.873 | 0.0 | 88.25 Neigh | 0.43733 | 0.43733 | 0.43733 | 0.0 | 2.16 Comm | 0.47137 | 0.47137 | 0.47137 | 0.0 | 2.33 Output | 0.00046086 | 0.00046086 | 0.00046086 | 0.0 | 0.00 Modify | 0.0022447 | 0.0022447 | 0.0022447 | 0.0 | 0.01 Other | | 1.468 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7415 ave 7415 max 7415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 Neighbor list builds = 44 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1151894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1151894 -405.26272 -405.26272 72.57242 -746.8559 594.96809 369.60507 -405.26272 0 1151900 -405.26326 -405.26326 34.640361 60.277611 22.478081 21.16539 -405.26326 0 1152000 -405.26344 -405.26344 -23.641511 -5.1710603 -36.621079 -29.132393 -405.26344 0 1152100 -405.26344 -405.26344 -0.65598194 0.5951047 -0.35935952 -2.203691 -405.26344 0 1152200 -405.26344 -405.26344 0.030043217 -0.16725036 0.642029 -0.38464899 -405.26344 0 1152300 -405.26344 -405.26344 -0.14147206 0.028873971 -0.066577596 -0.38671256 -405.26344 0 1152369 -405.26344 -405.26344 0.049733837 -0.025829267 0.083083953 0.091946826 -405.26344 0 Loop time of 10.0226 on 1 procs for 475 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.262721904 -405.26344489 -405.26344489 Force two-norm initial, final = 0.881556 0.000118642 Force max component initial, final = 0.637393 7.84641e-05 Final line search alpha, max atom move = 1 7.84641e-05 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7592 | 8.7592 | 8.7592 | 0.0 | 87.39 Neigh | 0.45937 | 0.45937 | 0.45937 | 0.0 | 4.58 Comm | 0.25417 | 0.25417 | 0.25417 | 0.0 | 2.54 Output | 0.00024796 | 0.00024796 | 0.00024796 | 0.0 | 0.00 Modify | 0.037832 | 0.037832 | 0.037832 | 0.0 | 0.38 Other | | 0.5118 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 Neighbor list builds = 54 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1152369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1152369 -405.20808 -405.20808 80.41947 -704.95217 506.85917 439.35141 -405.20808 0 1152400 -405.2089 -405.2089 -22.975441 -25.518939 -39.094082 -4.3133022 -405.2089 0 1152500 -405.20895 -405.20895 0.94801421 -2.7752787 3.421716 2.1976053 -405.20895 0 1152600 -405.20896 -405.20896 -0.7700074 -0.60597409 -1.0617965 -0.64225163 -405.20896 0 1152700 -405.20896 -405.20896 0.30877932 -0.13860102 1.2753334 -0.21039443 -405.20896 0 1152800 -405.20896 -405.20896 -0.0077509451 -0.057601264 -0.044729943 0.079078372 -405.20896 0 1152900 -405.20896 -405.20896 -0.012244139 0.016022842 -0.032834162 -0.019921098 -405.20896 0 1153000 -405.20896 -405.20896 -0.0010248016 0.0018467017 0.0011435131 -0.0060646197 -405.20896 0 1153100 -405.20896 -405.20896 -2.2780597e-06 -8.9441252e-06 1.5145133e-06 5.954328e-07 -405.20896 0 1153163 -405.20896 -405.20896 -1.339589e-08 -1.9819613e-08 -1.1184219e-08 -9.1838379e-09 -405.20896 0 Loop time of 16.44 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 = -405.20807881 -405.208957535 -405.208957535 Force two-norm initial, final = 0.841638 3.49483e-11 Force max component initial, final = 0.601668 1.69231e-11 Final line search alpha, max atom move = 1 1.69231e-11 Iterations, force evaluations = 794 1588 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.349 | 14.349 | 14.349 | 0.0 | 87.28 Neigh | 0.49537 | 0.49537 | 0.49537 | 0.0 | 3.01 Comm | 0.41449 | 0.41449 | 0.41449 | 0.0 | 2.52 Output | 0.0004003 | 0.0004003 | 0.0004003 | 0.0 | 0.00 Modify | 0.0222 | 0.0222 | 0.0222 | 0.0 | 0.14 Other | | 1.158 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7432 ave 7432 max 7432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43374 ave 43374 max 43374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43374 Ave neighs/atom = 373.914 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1153163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153163 -405.15351 -405.15351 100.14104 -612.26235 447.94745 464.73802 -405.15351 0 1153200 -405.1543 -405.1543 -6.3247089 0.66753972 -30.216056 10.57439 -405.1543 0 1153300 -405.15434 -405.15434 -1.0402472 4.1774928 -6.1704802 -1.1277541 -405.15434 0 1153400 -405.15434 -405.15434 0.72264018 -0.80784475 2.9549651 0.020800229 -405.15434 0 1153500 -405.15434 -405.15434 -0.075941057 -0.17377479 0.15034887 -0.20439725 -405.15434 0 1153600 -405.15434 -405.15434 0.37832027 0.56835148 -0.057567862 0.62417718 -405.15434 0 1153700 -405.15434 -405.15434 0.083531853 0.080964654 0.01603057 0.15360033 -405.15434 0 1153800 -405.15434 -405.15434 0.032906785 0.02563987 0.044885494 0.028194991 -405.15434 0 1153900 -405.15434 -405.15434 -0.00060919031 -0.0084627936 -0.0053613427 0.011996565 -405.15434 0 1153936 -405.15434 -405.15434 -0.00020930341 0.0018281549 -0.0029230944 0.00046702926 -405.15434 0 Loop time of 16.0604 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 = energy tolerance Energy initial, next-to-last, final = -405.153511128 -405.154344645 -405.154344645 Force two-norm initial, final = 0.771576 2.98911e-06 Force max component initial, final = 0.522598 2.49469e-06 Final line search alpha, max atom move = 1 2.49469e-06 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.196 | 14.196 | 14.196 | 0.0 | 88.39 Neigh | 0.44108 | 0.44108 | 0.44108 | 0.0 | 2.75 Comm | 0.38965 | 0.38965 | 0.38965 | 0.0 | 2.43 Output | 0.00040507 | 0.00040507 | 0.00040507 | 0.0 | 0.00 Modify | 0.042548 | 0.042548 | 0.042548 | 0.0 | 0.26 Other | | 0.9906 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7431 ave 7431 max 7431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43406 ave 43406 max 43406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43406 Ave neighs/atom = 374.19 Neighbor list builds = 64 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 : 1153936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1153936 -405.10579 -405.10579 100.38683 -481.11553 357.17889 425.09712 -405.10579 0 1154000 -405.10639 -405.10639 8.5316322 36.722649 1.7243076 -12.85206 -405.10639 0 1154100 -405.10641 -405.10641 -0.26600482 3.4979222 2.864454 -7.1603906 -405.10641 0 1154200 -405.10641 -405.10641 0.41353878 0.75579967 -0.7692358 1.2540525 -405.10641 0 1154300 -405.10641 -405.10641 -0.60593621 -0.51216972 -1.2059328 -0.099706067 -405.10641 0 1154400 -405.10641 -405.10641 0.055148033 0.063370641 -0.03867486 0.14074832 -405.10641 0 1154461 -405.10641 -405.10641 -0.0086613683 -0.038012517 -0.053393917 0.065422329 -405.10641 0 Loop time of 11.4006 on 1 procs for 525 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.105789357 -405.106409602 -405.106409602 Force two-norm initial, final = 0.638558 8.63815e-05 Force max component initial, final = 0.410691 5.58422e-05 Final line search alpha, max atom move = 1 5.58422e-05 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6924 | 9.6924 | 9.6924 | 0.0 | 85.02 Neigh | 0.74628 | 0.74628 | 0.74628 | 0.0 | 6.55 Comm | 0.26608 | 0.26608 | 0.26608 | 0.0 | 2.33 Output | 0.00025582 | 0.00025582 | 0.00025582 | 0.0 | 0.00 Modify | 0.0011997 | 0.0011997 | 0.0011997 | 0.0 | 0.01 Other | | 0.6945 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7421 ave 7421 max 7421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 96 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1154461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1154461 -405.07015 -405.07015 86.503629 -329.89521 244.92206 344.48403 -405.07015 0 1154500 -405.07049 -405.07049 2.0225743 5.7635744 4.546521 -4.2423724 -405.07049 0 1154600 -405.0705 -405.0705 -5.0819071 0.44618296 -13.965142 -1.7267618 -405.0705 0 1154700 -405.0705 -405.0705 -0.35251578 0.54012748 -0.52015195 -1.0775229 -405.0705 0 1154800 -405.0705 -405.0705 0.30976651 0.79399802 0.79598336 -0.66068186 -405.0705 0 1154900 -405.0705 -405.0705 -0.0078864467 -0.079209206 0.068490532 -0.012940666 -405.0705 0 1155000 -405.0705 -405.0705 0.0045854844 -0.085942666 0.086571835 0.013127284 -405.0705 0 1155100 -405.0705 -405.0705 -0.011018352 -0.025084539 0.015575063 -0.023545579 -405.0705 0 1155136 -405.0705 -405.0705 0.011684452 0.0076179849 0.016390458 0.011044912 -405.0705 0 Loop time of 14.0002 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 = -405.070145628 -405.0705028 -405.0705028 Force two-norm initial, final = 0.466581 2.13911e-05 Force max component initial, final = 0.294082 1.39918e-05 Final line search alpha, max atom move = 1 1.39918e-05 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.14 | 12.14 | 12.14 | 0.0 | 86.71 Neigh | 0.37113 | 0.37113 | 0.37113 | 0.0 | 2.65 Comm | 0.54247 | 0.54247 | 0.54247 | 0.0 | 3.87 Output | 0.00034761 | 0.00034761 | 0.00034761 | 0.0 | 0.00 Modify | 0.0015433 | 0.0015433 | 0.0015433 | 0.0 | 0.01 Other | | 0.9445 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1155136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155136 -405.04992 -405.04992 41.228482 -187.94121 124.02323 187.60342 -405.04992 0 1155200 -405.05003 -405.05003 -2.918846 -1.8454414 -1.9475827 -4.9635139 -405.05003 0 1155300 -405.05003 -405.05003 2.8203379 0.64370326 3.0306028 4.7867078 -405.05003 0 1155400 -405.05003 -405.05003 -0.63739608 -0.43619889 -0.57786442 -0.89812492 -405.05003 0 1155500 -405.05003 -405.05003 -0.0059772663 -0.0039937822 0.04783496 -0.061772976 -405.05003 0 1155600 -405.05003 -405.05003 -0.0087001477 -8.6590213e-05 0.0045511488 -0.030565002 -405.05003 0 1155700 -405.05003 -405.05003 -0.00019945306 -0.00094077117 -0.0002864879 0.00062889987 -405.05003 0 1155800 -405.05003 -405.05003 7.4469276e-05 0.0001180301 5.3582236e-05 5.1795493e-05 -405.05003 0 1155893 -405.05003 -405.05003 4.6244659e-06 -3.6497959e-07 9.0880408e-06 5.1503365e-06 -405.05003 0 Loop time of 15.4482 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 = -405.049917917 -405.05003347 -405.05003347 Force two-norm initial, final = 0.255515 8.96623e-09 Force max component initial, final = 0.160453 7.75867e-09 Final line search alpha, max atom move = 1 7.75867e-09 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.775 | 13.775 | 13.775 | 0.0 | 89.17 Neigh | 0.23533 | 0.23533 | 0.23533 | 0.0 | 1.52 Comm | 0.32326 | 0.32326 | 0.32326 | 0.0 | 2.09 Output | 0.00034428 | 0.00034428 | 0.00034428 | 0.0 | 0.00 Modify | 0.022164 | 0.022164 | 0.022164 | 0.0 | 0.14 Other | | 1.092 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43410 ave 43410 max 43410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43410 Ave neighs/atom = 374.224 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 : 1155893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1155893 -405.04665 -405.04665 11.519813 -19.412943 14.228092 39.744291 -405.04665 0 1155900 -405.04666 -405.04666 24.869875 16.415274 42.561228 15.633123 -405.04666 0 1156000 -405.04666 -405.04666 1.4283222 2.1406536 2.1013512 0.042961702 -405.04666 0 1156100 -405.04666 -405.04666 0.0074978853 -0.42299182 -0.92446956 1.369955 -405.04666 0 1156200 -405.04666 -405.04666 -0.19705762 -0.15501057 -0.061097545 -0.37506475 -405.04666 0 1156300 -405.04666 -405.04666 -0.34535834 -0.43280451 -0.22115977 -0.38211074 -405.04666 0 1156400 -405.04666 -405.04666 0.03429639 0.050134642 0.041248968 0.011505558 -405.04666 0 1156500 -405.04666 -405.04666 -0.041546173 -0.0588549 -0.06237356 -0.0034100585 -405.04666 0 1156600 -405.04666 -405.04666 0.0071039754 0.0016835664 0.020556585 -0.00092822535 -405.04666 0 1156700 -405.04666 -405.04666 2.6593992e-06 7.2650281e-06 3.4528039e-06 -2.7396343e-06 -405.04666 0 1156800 -405.04666 -405.04666 -1.7262178e-08 2.5666594e-08 1.5544288e-08 -9.2997415e-08 -405.04666 0 1156819 -405.04666 -405.04666 2.8616223e-08 1.3029476e-08 3.1259454e-08 4.155974e-08 -405.04666 0 Loop time of 18.5816 on 1 procs for 926 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.046653931 -405.046663782 -405.046663782 Force two-norm initial, final = 0.0422508 4.93229e-11 Force max component initial, final = 0.0339325 3.54823e-11 Final line search alpha, max atom move = 1 3.54823e-11 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.011 | 17.011 | 17.011 | 0.0 | 91.55 Neigh | 0.046471 | 0.046471 | 0.046471 | 0.0 | 0.25 Comm | 0.37101 | 0.37101 | 0.37101 | 0.0 | 2.00 Output | 0.00049543 | 0.00049543 | 0.00049543 | 0.0 | 0.00 Modify | 0.0021276 | 0.0021276 | 0.0021276 | 0.0 | 0.01 Other | | 1.15 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 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 : 1156819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1156819 -405.06056 -405.06056 -36.856654 116.08962 -93.957841 -132.70174 -405.06056 0 1156900 -405.06062 -405.06062 -8.9072143 -8.6010231 -18.282676 0.16205609 -405.06062 0 1157000 -405.06063 -405.06063 -1.096382 -2.5485187 -0.89127748 0.15065007 -405.06063 0 1157100 -405.06063 -405.06063 -1.0996203 -2.1272472 -1.1952203 0.023606465 -405.06063 0 1157200 -405.06063 -405.06063 -0.18749023 -0.01069728 -0.21070265 -0.34107075 -405.06063 0 1157300 -405.06063 -405.06063 -0.068183402 -0.05785606 -0.022431219 -0.12426293 -405.06063 0 1157400 -405.06063 -405.06063 -0.050824734 -0.061600249 -0.032183508 -0.058690445 -405.06063 0 1157500 -405.06063 -405.06063 -0.0018661114 -0.0049126574 -0.0071986565 0.0065129798 -405.06063 0 1157600 -405.06063 -405.06063 3.334145e-06 -1.0055463e-05 -1.0737998e-05 3.0795896e-05 -405.06063 0 1157700 -405.06063 -405.06063 8.5689024e-09 -2.1116787e-08 3.2522143e-08 1.4301352e-08 -405.06063 0 1157716 -405.06063 -405.06063 1.4431406e-08 -1.9617275e-08 1.7785015e-08 4.5126478e-08 -405.06063 0 Loop time of 18.124 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 = -405.060563365 -405.060627246 -405.060627246 Force two-norm initial, final = 0.17494 4.65879e-11 Force max component initial, final = 0.113298 3.85286e-11 Final line search alpha, max atom move = 1 3.85286e-11 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.34 | 16.34 | 16.34 | 0.0 | 90.16 Neigh | 0.24697 | 0.24697 | 0.24697 | 0.0 | 1.36 Comm | 0.3298 | 0.3298 | 0.3298 | 0.0 | 1.82 Output | 0.00045586 | 0.00045586 | 0.00045586 | 0.0 | 0.00 Modify | 0.0019767 | 0.0019767 | 0.0019767 | 0.0 | 0.01 Other | | 1.205 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43404 ave 43404 max 43404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43404 Ave neighs/atom = 374.172 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 : 1157716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1157716 -405.09043 -405.09043 -73.398536 262.63026 -209.65303 -273.17284 -405.09043 0 1157800 -405.09068 -405.09068 -3.9893292 -13.188611 -1.8428454 3.063469 -405.09068 0 1157900 -405.09068 -405.09068 7.2257572 4.8083225 2.5296741 14.339275 -405.09068 0 1158000 -405.09068 -405.09068 0.012993671 0.17595923 -0.30287826 0.16590005 -405.09068 0 1158100 -405.09068 -405.09068 0.047196315 0.11803586 0.039143834 -0.015590744 -405.09068 0 1158200 -405.09068 -405.09068 -0.055171893 -0.091462535 -0.011525277 -0.062527867 -405.09068 0 1158300 -405.09068 -405.09068 -0.0094162319 0.073573132 -0.040836444 -0.060985383 -405.09068 0 1158400 -405.09068 -405.09068 -0.0099451625 -0.038808723 -0.0082016827 0.017174918 -405.09068 0 1158500 -405.09068 -405.09068 0.021474603 0.0028708571 0.018547798 0.043005153 -405.09068 0 1158600 -405.09068 -405.09068 0.0077610253 0.0020943925 0.0047999646 0.016388719 -405.09068 0 1158700 -405.09068 -405.09068 0.0057317998 0.0024432047 0.0033883909 0.011363804 -405.09068 0 1158800 -405.09068 -405.09068 0.004297776 0.0047020883 0.004212584 0.0039786558 -405.09068 0 1158848 -405.09068 -405.09068 9.6669605e-05 1.3001469e-05 0.0002450803 3.192705e-05 -405.09068 0 Loop time of 23.0544 on 1 procs for 1132 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.090425443 -405.09067972 -405.09067972 Force two-norm initial, final = 0.377757 2.12554e-07 Force max component initial, final = 0.233222 2.09245e-07 Final line search alpha, max atom move = 1 2.09245e-07 Iterations, force evaluations = 1132 2264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.588 | 20.588 | 20.588 | 0.0 | 89.30 Neigh | 0.37708 | 0.37708 | 0.37708 | 0.0 | 1.64 Comm | 0.62136 | 0.62136 | 0.62136 | 0.0 | 2.70 Output | 0.00056839 | 0.00056839 | 0.00056839 | 0.0 | 0.00 Modify | 0.02307 | 0.02307 | 0.02307 | 0.0 | 0.10 Other | | 1.444 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7440 ave 7440 max 7440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43416 ave 43416 max 43416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43416 Ave neighs/atom = 374.276 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 : 1158848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1158848 -405.13351 -405.13351 -86.028681 436.34166 -307.19452 -387.23318 -405.13351 0 1158900 -405.13401 -405.13401 -1.4529895 -0.56717606 2.4884597 -6.2802522 -405.13401 0 1159000 -405.13403 -405.13403 -1.724819 -3.0848106 -0.1620782 -1.9275682 -405.13403 0 1159100 -405.13403 -405.13403 -0.884658 -1.4128574 -0.7211589 -0.51995769 -405.13403 0 1159200 -405.13403 -405.13403 -0.037972514 0.17419309 -0.038550283 -0.24956034 -405.13403 0 1159300 -405.13403 -405.13403 0.023048403 0.037173102 0.24209787 -0.21012576 -405.13403 0 1159400 -405.13403 -405.13403 -0.0020760942 -0.014015064 -0.015240821 0.023027603 -405.13403 0 1159500 -405.13403 -405.13403 -0.0027193208 0.015957442 0.020426837 -0.044542241 -405.13403 0 1159600 -405.13403 -405.13403 -0.00023109777 0.022885941 0.0014384479 -0.025017682 -405.13403 0 1159700 -405.13403 -405.13403 4.3232037e-08 3.7924112e-07 -4.4071462e-06 4.1576012e-06 -405.13403 0 1159800 -405.13403 -405.13403 -3.1733175e-08 -5.1219832e-08 -9.4732348e-09 -3.4506457e-08 -405.13403 0 1159852 -405.13403 -405.13403 -8.0849104e-09 -1.5922905e-08 2.4417987e-09 -1.0773624e-08 -405.13403 0 Loop time of 20.5298 on 1 procs for 1004 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.133514845 -405.134034813 -405.134034813 Force two-norm initial, final = 0.57329 2.24282e-11 Force max component initial, final = 0.372507 1.35897e-11 Final line search alpha, max atom move = 1 1.35897e-11 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.391 | 18.391 | 18.391 | 0.0 | 89.58 Neigh | 0.4211 | 0.4211 | 0.4211 | 0.0 | 2.05 Comm | 0.36619 | 0.36619 | 0.36619 | 0.0 | 1.78 Output | 0.00056028 | 0.00056028 | 0.00056028 | 0.0 | 0.00 Modify | 0.0022676 | 0.0022676 | 0.0022676 | 0.0 | 0.01 Other | | 1.349 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7441 ave 7441 max 7441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43472 ave 43472 max 43472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43472 Ave neighs/atom = 374.759 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1159852 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1159852 -405.18554 -405.18554 -96.63259 568.81935 -401.74605 -456.97106 -405.18554 0 1159900 -405.18626 -405.18626 -47.667075 -82.559608 -41.253534 -19.188082 -405.18626 0 1160000 -405.1863 -405.1863 8.4362738 8.9832241 8.7447006 7.5808967 -405.1863 0 1160100 -405.1863 -405.1863 -0.31522486 -0.90291591 -1.7424554 1.6996967 -405.1863 0 1160200 -405.1863 -405.1863 -0.75558462 -0.97654701 -0.099648003 -1.1905588 -405.1863 0 1160300 -405.1863 -405.1863 -0.1058544 -0.14250041 -0.053790968 -0.12127182 -405.1863 0 1160379 -405.1863 -405.1863 0.048489269 0.045585554 0.070070729 0.029811523 -405.1863 0 Loop time of 11.6586 on 1 procs for 527 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.18554159 -405.18629807 -405.18629807 Force two-norm initial, final = 0.7227 8.34082e-05 Force max component initial, final = 0.485572 5.98231e-05 Final line search alpha, max atom move = 1 5.98231e-05 Iterations, force evaluations = 527 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.557 | 9.557 | 9.557 | 0.0 | 81.97 Neigh | 1.0072 | 1.0072 | 1.0072 | 0.0 | 8.64 Comm | 0.35156 | 0.35156 | 0.35156 | 0.0 | 3.02 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.00 Modify | 0.0012202 | 0.0012202 | 0.0012202 | 0.0 | 0.01 Other | | 0.7414 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43505 ave 43505 max 43505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43505 Ave neighs/atom = 375.043 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 : 1160379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1160379 -405.24031 -405.24031 -98.333022 659.6672 -474.81472 -479.85154 -405.24031 0 1160400 -405.24106 -405.24106 -55.811616 -103.02278 -68.522206 4.1101363 -405.24106 0 1160500 -405.24117 -405.24117 4.9451151 -18.077056 4.4547526 28.457649 -405.24117 0 1160600 -405.24117 -405.24117 -2.277094 -2.6902969 -5.2827323 1.1417473 -405.24117 0 1160700 -405.24118 -405.24118 1.9476889 0.965003 2.1811425 2.6969212 -405.24118 0 1160800 -405.24118 -405.24118 -0.1469354 -0.42934049 -0.36427974 0.35281404 -405.24118 0 1160900 -405.24118 -405.24118 -0.24402688 0.70027003 -0.040005674 -1.392345 -405.24118 0 1161000 -405.24118 -405.24118 -0.0102114 0.12668794 0.0053190477 -0.16264119 -405.24118 0 1161100 -405.24118 -405.24118 0.03981084 0.04265265 0.049699809 0.027080062 -405.24118 0 1161200 -405.24118 -405.24118 5.1704169e-06 1.9306165e-05 1.0544798e-05 -1.4339712e-05 -405.24118 0 1161300 -405.24118 -405.24118 2.4354705e-08 6.0516816e-08 -1.7840425e-08 3.0387722e-08 -405.24118 0 1161400 -405.24118 -405.24118 1.8223279e-08 2.1848318e-08 2.836077e-08 4.4607494e-09 -405.24118 0 1161500 -405.24118 -405.24118 6.8863395e-09 7.4750054e-09 2.9976249e-09 1.0186388e-08 -405.24118 0 1161578 -405.24118 -405.24118 -3.8611145e-09 2.8918836e-09 -1.5050695e-08 5.7546814e-10 -405.24118 0 Loop time of 25.2334 on 1 procs for 1199 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.240306329 -405.241176721 -405.241176721 Force two-norm initial, final = 0.816875 1.35227e-11 Force max component initial, final = 0.563083 1.28491e-11 Final line search alpha, max atom move = 1 1.28491e-11 Iterations, force evaluations = 1199 2398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.955 | 21.955 | 21.955 | 0.0 | 87.01 Neigh | 1.1188 | 1.1188 | 1.1188 | 0.0 | 4.43 Comm | 0.65738 | 0.65738 | 0.65738 | 0.0 | 2.61 Output | 0.00058222 | 0.00058222 | 0.00058222 | 0.0 | 0.00 Modify | 0.0026703 | 0.0026703 | 0.0026703 | 0.0 | 0.01 Other | | 1.499 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43550 ave 43550 max 43550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43550 Ave neighs/atom = 375.431 Neighbor list builds = 140 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1161578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1161578 -405.29002 -405.29002 -85.561188 714.96676 -565.69082 -405.95951 -405.29002 0 1161600 -405.29072 -405.29072 9.4920703 4.7359926 9.68483 14.055388 -405.29072 0 1161700 -405.29079 -405.29079 1.8929328 1.2993262 2.4593216 1.9201507 -405.29079 0 1161800 -405.29079 -405.29079 0.064331558 0.23067125 1.8826788 -1.9203554 -405.29079 0 1161900 -405.29079 -405.29079 -0.66347407 -0.75836243 0.30506814 -1.5371279 -405.29079 0 1162000 -405.29079 -405.29079 -0.36791531 -0.41498458 0.098750357 -0.78751172 -405.29079 0 1162100 -405.29079 -405.29079 0.054382084 0.13996943 0.26459939 -0.24142257 -405.29079 0 1162200 -405.29079 -405.29079 0.026775725 -0.25724721 0.10048115 0.23709324 -405.29079 0 1162300 -405.29079 -405.29079 -0.19695121 -0.31575125 -0.083210328 -0.19189206 -405.29079 0 1162400 -405.29079 -405.29079 -0.00028029153 0.0030366178 -0.0012003368 -0.0026771555 -405.29079 0 1162500 -405.29079 -405.29079 6.6485086e-05 6.3749742e-05 3.4054959e-05 0.00010165056 -405.29079 0 1162600 -405.29079 -405.29079 -2.1011567e-05 -1.951036e-05 -8.0113099e-06 -3.5513031e-05 -405.29079 0 1162700 -405.29079 -405.29079 -1.478763e-08 -1.128385e-08 -1.3717513e-08 -1.9361526e-08 -405.29079 0 1162723 -405.29079 -405.29079 2.669127e-08 7.7181316e-08 -3.1102005e-08 3.3994497e-08 -405.29079 0 Loop time of 23.314 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 = -405.290015923 -405.290793986 -405.290793986 Force two-norm initial, final = 0.860386 9.10289e-11 Force max component initial, final = 0.610235 6.58453e-11 Final line search alpha, max atom move = 1 6.58453e-11 Iterations, force evaluations = 1145 2290 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.679 | 20.679 | 20.679 | 0.0 | 88.70 Neigh | 0.45345 | 0.45345 | 0.45345 | 0.0 | 1.94 Comm | 0.65142 | 0.65142 | 0.65142 | 0.0 | 2.79 Output | 0.00060153 | 0.00060153 | 0.00060153 | 0.0 | 0.00 Modify | 0.002579 | 0.002579 | 0.002579 | 0.0 | 0.01 Other | | 1.527 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43554 ave 43554 max 43554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43554 Ave neighs/atom = 375.466 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 : 1162723 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1162723 -405.32536 -405.32536 -36.770071 746.03672 -608.84536 -247.50157 -405.32536 0 1162800 -405.32585 -405.32585 9.6064587 11.401231 6.0005642 11.417581 -405.32585 0 1162900 -405.32586 -405.32586 -1.4604166 -0.61644233 -2.2557725 -1.5090351 -405.32586 0 1163000 -405.32586 -405.32586 1.5071775 0.51881477 1.8023327 2.2003849 -405.32586 0 1163100 -405.32586 -405.32586 -0.0085790011 -0.12630173 -0.11376587 0.2143306 -405.32586 0 1163200 -405.32586 -405.32586 0.31884751 -0.026538319 0.87393046 0.1091504 -405.32586 0 1163300 -405.32586 -405.32586 -0.0083017073 0.0041713797 -0.022246116 -0.0068303851 -405.32586 0 1163400 -405.32586 -405.32586 0.005527189 0.002071168 0.0037712346 0.010739164 -405.32586 0 1163472 -405.32586 -405.32586 -0.00025061322 0.00068466387 -0.0015371605 0.00010065698 -405.32586 0 Loop time of 15.4953 on 1 procs for 749 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.325358611 -405.325861398 -405.325861398 Force two-norm initial, final = 0.852868 1.57918e-06 Force max component initial, final = 0.636708 1.31229e-06 Final line search alpha, max atom move = 1 1.31229e-06 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.442 | 13.442 | 13.442 | 0.0 | 86.75 Neigh | 0.53702 | 0.53702 | 0.53702 | 0.0 | 3.47 Comm | 0.4807 | 0.4807 | 0.4807 | 0.0 | 3.10 Output | 0.00034189 | 0.00034189 | 0.00034189 | 0.0 | 0.00 Modify | 0.001673 | 0.001673 | 0.001673 | 0.0 | 0.01 Other | | 1.034 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7406 ave 7406 max 7406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43556 ave 43556 max 43556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43556 Ave neighs/atom = 375.483 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1163472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1163472 -405.33688 -405.33688 -26.364792 669.11221 -650.80497 -97.401613 -405.33688 0 1163500 -405.33712 -405.33712 12.328659 -10.369296 41.426683 5.9285897 -405.33712 0 1163600 -405.33713 -405.33713 -1.4656614 -5.1549969 2.1288982 -1.3708855 -405.33713 0 1163700 -405.33713 -405.33713 -0.27655804 1.7051367 -1.6351214 -0.89968943 -405.33713 0 1163800 -405.33713 -405.33713 0.027186984 0.92625292 -0.28062399 -0.56406797 -405.33713 0 1163900 -405.33713 -405.33713 -0.20954221 -0.20450356 -0.19317211 -0.23095097 -405.33713 0 1164000 -405.33713 -405.33713 -0.17540691 -0.17323376 -0.19634123 -0.15664575 -405.33713 0 1164100 -405.33713 -405.33713 -0.070555844 -0.071335814 -0.080496339 -0.05983538 -405.33713 0 1164200 -405.33713 -405.33713 0.043655666 -0.018437929 0.061437765 0.087967162 -405.33713 0 1164300 -405.33713 -405.33713 0.00021393806 0.00048265623 -6.5320972e-05 0.00022447893 -405.33713 0 1164400 -405.33713 -405.33713 2.2760693e-08 -3.4423793e-07 2.4875638e-07 1.6376362e-07 -405.33713 0 1164500 -405.33713 -405.33713 -3.2823451e-08 -4.421987e-08 -5.3258099e-08 -9.9238442e-10 -405.33713 0 1164600 -405.33713 -405.33713 5.0807585e-09 -4.7385475e-10 1.298493e-08 2.7312005e-09 -405.33713 0 1164700 -405.33713 -405.33713 -4.9466804e-10 -5.2687973e-12 -6.4163095e-10 -8.3710437e-10 -405.33713 0 1164703 -405.33713 -405.33713 -1.847816e-09 -1.5475641e-09 -2.963355e-09 -1.0325288e-09 -405.33713 0 Loop time of 24.8351 on 1 procs for 1231 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.336875539 -405.337129275 -405.337129275 Force two-norm initial, final = 0.801628 3.76874e-12 Force max component initial, final = 0.571036 2.52982e-12 Final line search alpha, max atom move = 1 2.52982e-12 Iterations, force evaluations = 1231 2462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.527 | 22.527 | 22.527 | 0.0 | 90.70 Neigh | 0.25979 | 0.25979 | 0.25979 | 0.0 | 1.05 Comm | 0.51288 | 0.51288 | 0.51288 | 0.0 | 2.07 Output | 0.00063586 | 0.00063586 | 0.00063586 | 0.0 | 0.00 Modify | 0.0028028 | 0.0028028 | 0.0028028 | 0.0 | 0.01 Other | | 1.533 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7406 ave 7406 max 7406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43552 ave 43552 max 43552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43552 Ave neighs/atom = 375.448 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 : 1164703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1164703 -405.31644 -405.31644 50.706181 582.94631 -645.68285 214.85508 -405.31644 0 1164800 -405.31675 -405.31675 7.8145645 17.454088 9.3338201 -3.3442146 -405.31675 0 1164900 -405.31675 -405.31675 1.3781015 3.163583 -0.76203457 1.7327561 -405.31675 0 1165000 -405.31675 -405.31675 1.054556 0.10125716 2.9399666 0.12244418 -405.31675 0 1165100 -405.31675 -405.31675 -0.1445056 0.070042071 -0.15867487 -0.34488399 -405.31675 0 1165200 -405.31675 -405.31675 0.29065993 0.32432305 0.37464326 0.17301347 -405.31675 0 1165300 -405.31677 -405.31677 -0.54911189 -0.77546429 -4.4733669 3.6014956 -405.31677 0 1165400 -405.31677 -405.31677 0.0073639438 0.060862537 0.10070755 -0.13947826 -405.31677 0 1165500 -405.31677 -405.31677 -0.0050851848 -0.0040874446 -0.0049371886 -0.0062309211 -405.31677 0 1165600 -405.31677 -405.31677 0.0082372245 -0.0044170428 -0.017976641 0.047105357 -405.31677 0 1165700 -405.31677 -405.31677 0.00073429981 0.0018471796 0.001038553 -0.00068283316 -405.31677 0 1165800 -405.31677 -405.31677 1.8257359e-06 1.0230872e-05 -6.6866317e-06 1.9329679e-06 -405.31677 0 1165841 -405.31677 -405.31677 -5.7594349e-09 -1.5645825e-08 -7.8567958e-09 6.2243159e-09 -405.31677 0 Loop time of 23.3159 on 1 procs for 1138 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.316441939 -405.31676685 -405.31676685 Force two-norm initial, final = 0.766885 2.26425e-10 Force max component initial, final = 0.551025 5.28647e-11 Final line search alpha, max atom move = 1 5.28647e-11 Iterations, force evaluations = 1138 2285 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.051 | 21.051 | 21.051 | 0.0 | 90.28 Neigh | 0.36366 | 0.36366 | 0.36366 | 0.0 | 1.56 Comm | 0.39281 | 0.39281 | 0.39281 | 0.0 | 1.68 Output | 0.00054765 | 0.00054765 | 0.00054765 | 0.0 | 0.00 Modify | 0.023066 | 0.023066 | 0.023066 | 0.0 | 0.10 Other | | 1.485 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7387 ave 7387 max 7387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43556 ave 43556 max 43556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43556 Ave neighs/atom = 375.483 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 : 1165841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1165841 -405.25851 -405.25851 111.11387 452.61824 -626.78928 507.51266 -405.25851 0 1165900 -405.25947 -405.25947 1.3484815 11.943347 -12.263178 4.3652755 -405.25947 0 1166000 -405.2595 -405.2595 0.21166902 0.32670135 1.661579 -1.3532732 -405.2595 0 1166100 -405.2595 -405.2595 -0.4792937 -1.5669921 -0.18760887 0.31671984 -405.2595 0 1166200 -405.2595 -405.2595 -0.017887115 -0.04304813 -0.010171092 -0.00044212332 -405.2595 0 1166300 -405.2595 -405.2595 -0.0083574349 0.019932125 -0.079560252 0.034555822 -405.2595 0 1166400 -405.2595 -405.2595 -0.037368074 -0.065353737 0.022205404 -0.06895589 -405.2595 0 1166500 -405.2595 -405.2595 -0.0070898101 0.041282393 -0.047916331 -0.014635492 -405.2595 0 1166600 -405.2595 -405.2595 0.0032915479 0.00081699654 -0.0021434583 0.011201105 -405.2595 0 1166637 -405.2595 -405.2595 -1.9621634e-06 0.00030672653 0.00034902978 -0.0006616428 -405.2595 0 Loop time of 16.412 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 = -405.258513886 -405.259498515 -405.259498515 Force two-norm initial, final = 0.803141 7.50901e-07 Force max component initial, final = 0.534859 5.64544e-07 Final line search alpha, max atom move = 1 5.64544e-07 Iterations, force evaluations = 796 1592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.529 | 14.529 | 14.529 | 0.0 | 88.53 Neigh | 0.40444 | 0.40444 | 0.40444 | 0.0 | 2.46 Comm | 0.38008 | 0.38008 | 0.38008 | 0.0 | 2.32 Output | 0.00037456 | 0.00037456 | 0.00037456 | 0.0 | 0.00 Modify | 0.022184 | 0.022184 | 0.022184 | 0.0 | 0.14 Other | | 1.076 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7387 ave 7387 max 7387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43564 ave 43564 max 43564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43564 Ave neighs/atom = 375.552 Neighbor list builds = 44 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1166637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1166637 -405.16173 -405.16173 156.91562 262.99688 -594.57396 802.32394 -405.16173 0 1166700 -405.16399 -405.16399 -12.196562 -28.627682 -20.72138 12.759376 -405.16399 0 1166800 -405.16408 -405.16408 -8.0499739 -18.331965 -10.389221 4.5712637 -405.16408 0 1166900 -405.16408 -405.16408 -3.6991003 -5.0445533 -6.67286 0.62011256 -405.16408 0 1167000 -405.16408 -405.16408 -1.1471487 -2.2126173 0.026322313 -1.2551512 -405.16408 0 1167100 -405.16408 -405.16408 0.035242468 0.02489513 0.092094159 -0.011261886 -405.16408 0 1167200 -405.16408 -405.16408 0.1393624 -0.088361659 0.38109247 0.12535639 -405.16408 0 1167300 -405.16408 -405.16408 0.06403651 0.1424449 -0.023831118 0.073495743 -405.16408 0 1167400 -405.16408 -405.16408 0.0046019622 0.0047100296 0.0052115965 0.0038842607 -405.16408 0 1167500 -405.16408 -405.16408 1.4054889e-05 -9.0528018e-06 3.4188849e-05 1.7028619e-05 -405.16408 0 1167600 -405.16408 -405.16408 2.3521546e-08 3.2127428e-08 2.2432947e-08 1.6004262e-08 -405.16408 0 1167679 -405.16408 -405.16408 1.1344297e-09 3.304412e-09 -2.4997356e-09 2.5986126e-09 -405.16408 0 Loop time of 22.0112 on 1 procs for 1042 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.161729417 -405.164080674 -405.164080674 Force two-norm initial, final = 0.915154 4.84733e-12 Force max component initial, final = 0.684703 2.82004e-12 Final line search alpha, max atom move = 1 2.82004e-12 Iterations, force evaluations = 1042 2084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.204 | 19.204 | 19.204 | 0.0 | 87.25 Neigh | 0.77407 | 0.77407 | 0.77407 | 0.0 | 3.52 Comm | 0.53469 | 0.53469 | 0.53469 | 0.0 | 2.43 Output | 0.00051355 | 0.00051355 | 0.00051355 | 0.0 | 0.00 Modify | 0.0023887 | 0.0023887 | 0.0023887 | 0.0 | 0.01 Other | | 1.496 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7395 ave 7395 max 7395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43536 ave 43536 max 43536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43536 Ave neighs/atom = 375.31 Neighbor list builds = 113 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1167679 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1167679 -405.02968 -405.02968 237.82624 76.0377 -526.16182 1163.6028 -405.02968 0 1167700 -405.03364 -405.03364 -65.428455 -3.6835692 -137.14325 -55.458545 -405.03364 0 1167800 -405.03407 -405.03407 9.1125875 -5.8864223 20.411056 12.813129 -405.03407 0 1167900 -405.03409 -405.03409 4.0253988 2.0048122 6.5460819 3.5253022 -405.03409 0 1168000 -405.03409 -405.03409 2.624299 -1.0699761 4.3411406 4.6017326 -405.03409 0 1168100 -405.03409 -405.03409 -0.051983091 -0.21203943 0.69107677 -0.63498661 -405.03409 0 1168200 -405.0341 -405.0341 -1.0923164 -2.338734 -0.80593089 -0.13228426 -405.0341 0 1168300 -405.0341 -405.0341 -0.012333017 -0.0096716416 -0.0062855705 -0.021041838 -405.0341 0 1168400 -405.0341 -405.0341 -1.1119373e-05 0.00069935756 7.3465723e-05 -0.0008061814 -405.0341 0 1168500 -405.0341 -405.0341 -5.9262191e-08 -2.3662078e-07 5.7624641e-09 5.3071745e-08 -405.0341 0 1168600 -405.0341 -405.0341 -8.7447508e-09 6.8117556e-09 7.4276826e-09 -4.0473691e-08 -405.0341 0 1168617 -405.0341 -405.0341 -3.9254471e-09 -7.7286016e-09 -6.0159066e-09 1.9681669e-09 -405.0341 0 Loop time of 20.0052 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 = -405.029677646 -405.034095461 -405.034095461 Force two-norm initial, final = 1.14395 1.28435e-11 Force max component initial, final = 0.993146 6.5978e-12 Final line search alpha, max atom move = 1 6.5978e-12 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.846 | 16.846 | 16.846 | 0.0 | 84.21 Neigh | 1.1188 | 1.1188 | 1.1188 | 0.0 | 5.59 Comm | 0.6913 | 0.6913 | 0.6913 | 0.0 | 3.46 Output | 0.00048089 | 0.00048089 | 0.00048089 | 0.0 | 0.00 Modify | 0.0021842 | 0.0021842 | 0.0021842 | 0.0 | 0.01 Other | | 1.346 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7394 ave 7394 max 7394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43526 ave 43526 max 43526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43526 Ave neighs/atom = 375.224 Neighbor list builds = 132 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1168617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1168617 -404.87048 -404.87048 299.39868 -93.492325 -455.90878 1447.5972 -404.87048 0 1168700 -404.87683 -404.87683 -62.532462 -69.863971 -130.95641 13.222994 -404.87683 0 1168800 -404.87692 -404.87692 -0.98928913 -4.5739741 2.8758146 -1.2697079 -404.87692 0 1168900 -404.87692 -404.87692 -1.323778 0.82871611 -2.19198 -2.6080701 -404.87692 0 1169000 -404.87692 -404.87692 -1.2899839 -2.542951 -0.91004823 -0.41695249 -404.87692 0 1169100 -404.87692 -404.87692 0.60367451 1.6547119 -0.41630069 0.57261228 -404.87692 0 1169200 -404.87692 -404.87692 0.06214543 0.28121454 0.15427675 -0.24905501 -404.87692 0 1169300 -404.87692 -404.87692 -0.059148307 0.072022789 -0.050977963 -0.19848975 -404.87692 0 1169400 -404.87692 -404.87692 0.00053239648 0.006500526 0.0052621044 -0.010165441 -404.87692 0 1169500 -404.87692 -404.87692 0.00041470076 0.0013728847 -0.0045773939 0.0044486115 -404.87692 0 1169600 -404.87692 -404.87692 -4.2249628e-05 0.00047186166 -0.00030622565 -0.0002923849 -404.87692 0 1169700 -404.87692 -404.87692 -1.2913009e-06 -9.9457723e-06 1.0028683e-05 -3.9568132e-06 -404.87692 0 1169720 -404.87692 -404.87692 -7.3114079e-07 -4.681136e-05 4.9657886e-05 -5.0399481e-06 -404.87692 0 Loop time of 22.8255 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 = -404.870475766 -404.87692497 -404.87692497 Force two-norm initial, final = 1.36382 5.94403e-08 Force max component initial, final = 1.23579 4.24088e-08 Final line search alpha, max atom move = 1 4.24088e-08 Iterations, force evaluations = 1103 2206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.973 | 19.973 | 19.973 | 0.0 | 87.50 Neigh | 0.65829 | 0.65829 | 0.65829 | 0.0 | 2.88 Comm | 0.56923 | 0.56923 | 0.56923 | 0.0 | 2.49 Output | 0.020947 | 0.020947 | 0.020947 | 0.0 | 0.09 Modify | 0.0024779 | 0.0024779 | 0.0024779 | 0.0 | 0.01 Other | | 1.602 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7384 ave 7384 max 7384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43498 ave 43498 max 43498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43498 Ave neighs/atom = 374.983 Neighbor list builds = 80 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1169720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1169720 -404.69369 -404.69369 344.09378 -257.37641 -387.0944 1676.7521 -404.69369 0 1169800 -404.7017 -404.7017 49.527788 0.66167017 84.27744 63.644255 -404.7017 0 1169900 -404.70178 -404.70178 -7.5948185 -12.8573 -0.21357156 -9.7135836 -404.70178 0 1170000 -404.70178 -404.70178 2.449201 3.6937147 -0.50949999 4.1633884 -404.70178 0 1170100 -404.70178 -404.70178 -4.6740716 -4.8602681 -7.4678556 -1.6940911 -404.70178 0 1170200 -404.70178 -404.70178 0.012618642 0.32682955 1.1168225 -1.4057961 -404.70178 0 1170300 -404.70178 -404.70178 0.029702711 0.081371057 0.013932554 -0.0061954779 -404.70178 0 1170400 -404.70178 -404.70178 -0.032501891 -0.1315667 0.003382982 0.03067804 -404.70178 0 1170500 -404.70178 -404.70178 0.00031758481 0.00014577071 0.00034140613 0.00046557759 -404.70178 0 1170600 -404.70178 -404.70178 1.3714927e-07 1.2798643e-06 2.548301e-06 -3.4167175e-06 -404.70178 0 1170700 -404.70178 -404.70178 3.2014593e-08 6.9902741e-08 3.3530869e-08 -7.3898298e-09 -404.70178 0 1170738 -404.70178 -404.70178 3.1663588e-10 -3.3608923e-09 -1.659766e-09 5.9705659e-09 -404.70178 0 Loop time of 21.7663 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 = -404.693690691 -404.701782797 -404.701782797 Force two-norm initial, final = 1.55903 6.54244e-12 Force max component initial, final = 1.43178 5.097e-12 Final line search alpha, max atom move = 1 5.097e-12 Iterations, force evaluations = 1018 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.581 | 18.581 | 18.581 | 0.0 | 85.37 Neigh | 1.3331 | 1.3331 | 1.3331 | 0.0 | 6.12 Comm | 0.53742 | 0.53742 | 0.53742 | 0.0 | 2.47 Output | 0.00047779 | 0.00047779 | 0.00047779 | 0.0 | 0.00 Modify | 0.022806 | 0.022806 | 0.022806 | 0.0 | 0.10 Other | | 1.291 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7384 ave 7384 max 7384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43438 ave 43438 max 43438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43438 Ave neighs/atom = 374.466 Neighbor list builds = 146 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1170738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1170738 -404.50942 -404.50942 367.06885 -375.32685 -315.91002 1792.4434 -404.50942 0 1170800 -404.51808 -404.51808 16.98298 1.5629555 58.747402 -9.3614194 -404.51808 0 1170900 -404.51828 -404.51828 7.6801272 -1.4680273 22.866668 1.6417412 -404.51828 0 1171000 -404.51829 -404.51829 -0.63068576 2.9327631 -3.4761759 -1.3486444 -404.51829 0 1171100 -404.51829 -404.51829 -0.99746446 0.14190949 -1.9702904 -1.1640125 -404.51829 0 1171200 -404.5183 -404.5183 0.62699312 1.7135043 0.71457916 -0.54710411 -404.5183 0 1171300 -404.5183 -404.5183 0.18977037 -0.31304362 0.19465376 0.68770097 -404.5183 0 1171400 -404.5183 -404.5183 0.1240982 -0.080997286 -0.108834 0.56212589 -404.5183 0 1171500 -404.5183 -404.5183 -0.1923118 0.2572627 -0.69529396 -0.13890415 -404.5183 0 1171600 -404.5183 -404.5183 -0.25705746 -0.095844066 -0.0975373 -0.57779101 -404.5183 0 1171700 -404.5183 -404.5183 0.006624296 -0.26302946 0.35721325 -0.074310908 -404.5183 0 1171747 -404.5183 -404.5183 0.003941695 0.007254221 -0.0017732379 0.0063441018 -404.5183 0 Loop time of 21.392 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 = -404.509416122 -404.518296839 -404.518296839 Force two-norm initial, final = 1.66419 8.42181e-06 Force max component initial, final = 1.53102 6.19955e-06 Final line search alpha, max atom move = 1 6.19955e-06 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.139 | 18.139 | 18.139 | 0.0 | 84.79 Neigh | 1.1843 | 1.1843 | 1.1843 | 0.0 | 5.54 Comm | 0.69757 | 0.69757 | 0.69757 | 0.0 | 3.26 Output | 0.00051308 | 0.00051308 | 0.00051308 | 0.0 | 0.00 Modify | 0.018526 | 0.018526 | 0.018526 | 0.0 | 0.09 Other | | 1.353 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7393 ave 7393 max 7393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43391 ave 43391 max 43391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43391 Ave neighs/atom = 374.06 Neighbor list builds = 140 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1171747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1171747 -404.32643 -404.32643 357.31455 -485.18293 -253.94555 1811.0721 -404.32643 0 1171800 -404.33493 -404.33493 -220.77983 -309.41343 -317.96918 -34.956876 -404.33493 0 1171900 -404.33525 -404.33525 -2.9449301 -1.9018983 -6.4353513 -0.49754067 -404.33525 0 1172000 -404.33525 -404.33525 1.4790192 4.3163691 2.6308358 -2.5101472 -404.33525 0 1172100 -404.33525 -404.33525 -0.67989846 -1.5582304 -1.1503921 0.66892713 -404.33525 0 1172200 -404.33525 -404.33525 0.083265027 -0.21167781 -0.24806428 0.70953717 -404.33525 0 1172300 -404.33525 -404.33525 0.25513042 -0.076208183 -0.11031348 0.95191293 -404.33525 0 1172400 -404.33525 -404.33525 0.18936859 -0.043830403 -0.06808594 0.6800221 -404.33525 0 1172500 -404.33525 -404.33525 0.10070826 0.016727565 0.0079731425 0.27742408 -404.33525 0 1172600 -404.33525 -404.33525 0.11865738 -0.01805446 -0.032267974 0.40629459 -404.33525 0 1172700 -404.33525 -404.33525 0.096101036 -0.010099412 -0.021139816 0.31954234 -404.33525 0 1172800 -404.33525 -404.33525 -0.011267685 0.0015477623 0.0028803985 -0.038231214 -404.33525 0 1172900 -404.33525 -404.33525 -0.013516994 -0.012234521 -0.012076441 -0.01624002 -404.33525 0 1173000 -404.33525 -404.33525 0.00010964959 -0.0055902027 0.0069269842 -0.0010078327 -404.33525 0 1173100 -404.33525 -404.33525 0.0014914695 0.0013717396 0.00030151356 0.0028011555 -404.33525 0 1173200 -404.33525 -404.33525 -3.5347674e-06 -4.6614893e-05 -5.2866808e-05 8.8877399e-05 -404.33525 0 1173300 -404.33525 -404.33525 -2.3459847e-08 1.4373171e-07 -1.4131921e-07 -7.2792043e-08 -404.33525 0 1173391 -404.33525 -404.33525 1.0027518e-09 1.073312e-09 2.8386863e-09 -9.0374275e-10 -404.33525 0 Loop time of 33.6711 on 1 procs for 1644 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.326430556 -404.335248621 -404.335248621 Force two-norm initial, final = 1.69259 3.43223e-12 Force max component initial, final = 1.54743 2.42626e-12 Final line search alpha, max atom move = 1 2.42626e-12 Iterations, force evaluations = 1644 3288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.67 | 29.67 | 29.67 | 0.0 | 88.12 Neigh | 0.89256 | 0.89256 | 0.89256 | 0.0 | 2.65 Comm | 0.86369 | 0.86369 | 0.86369 | 0.0 | 2.57 Output | 0.037533 | 0.037533 | 0.037533 | 0.0 | 0.11 Modify | 0.023987 | 0.023987 | 0.023987 | 0.0 | 0.07 Other | | 2.183 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7393 ave 7393 max 7393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43339 ave 43339 max 43339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43339 Ave neighs/atom = 373.612 Neighbor list builds = 102 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1173391 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1173391 -404.15214 -404.15214 362.39875 -500.12194 -187.87045 1775.1886 -404.15214 0 1173400 -404.1585 -404.1585 67.326085 87.389022 11.959191 102.63004 -404.1585 0 1173500 -404.16025 -404.16025 -11.223186 -25.831293 -30.869033 23.030769 -404.16025 0 1173600 -404.16027 -404.16027 1.864315 2.8256134 0.80569179 1.9616398 -404.16027 0 1173700 -404.16027 -404.16027 -4.1551772 -0.30730904 -7.5315356 -4.6266868 -404.16027 0 1173800 -404.16027 -404.16027 -0.73521711 -0.76573178 0.16623642 -1.606156 -404.16027 0 1173900 -404.16027 -404.16027 0.16667057 -0.0033019188 -0.37717678 0.88049043 -404.16027 0 1174000 -404.16027 -404.16027 -0.14005167 -0.52231426 0.12505089 -0.022891641 -404.16027 0 1174100 -404.16027 -404.16027 -0.029337977 -0.10873891 0.074093914 -0.053368939 -404.16027 0 1174200 -404.16027 -404.16027 0.086109168 0.13542644 0.19890875 -0.076007692 -404.16027 0 1174201 -404.16027 -404.16027 -0.046610633 -0.054703588 -0.034220776 -0.050907535 -404.16027 0 Loop time of 17.098 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 = -404.152140156 -404.160271573 -404.160271573 Force two-norm initial, final = 1.65646 0.000110346 Force max component initial, final = 1.5173 4.67836e-05 Final line search alpha, max atom move = 1 4.67836e-05 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.753 | 14.753 | 14.753 | 0.0 | 86.28 Neigh | 0.77603 | 0.77603 | 0.77603 | 0.0 | 4.54 Comm | 0.48954 | 0.48954 | 0.48954 | 0.0 | 2.86 Output | 0.00045466 | 0.00045466 | 0.00045466 | 0.0 | 0.00 Modify | 0.022224 | 0.022224 | 0.022224 | 0.0 | 0.13 Other | | 1.057 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7384 ave 7384 max 7384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43342 ave 43342 max 43342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43342 Ave neighs/atom = 373.638 Neighbor list builds = 94 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1174201 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174201 -404.1757 -404.1757 -45.84064 -7.0247133 43.507508 -174.00471 -404.1757 0 1174300 -404.17576 -404.17576 -0.47624767 0.71991753 0.38092209 -2.5295826 -404.17576 0 1174400 -404.17576 -404.17576 -0.43276709 0.22052934 -1.6719867 0.15315609 -404.17576 0 1174500 -404.17577 -404.17577 1.521669 0.3184042 -0.61022429 4.8568271 -404.17577 0 1174600 -404.17577 -404.17577 -0.041477826 -0.010200216 -0.16604409 0.051810833 -404.17577 0 1174700 -404.17577 -404.17577 0.18668558 0.052653604 0.2738011 0.23360204 -404.17577 0 1174800 -404.17577 -404.17577 0.056311479 -0.01397603 0.054402405 0.12850806 -404.17577 0 1174900 -404.17577 -404.17577 1.6143951e-05 0.00010667884 0.00068055701 -0.000738804 -404.17577 0 1174936 -404.17577 -404.17577 -1.9011424e-07 -3.800579e-06 2.7292469e-06 5.0098935e-07 -404.17577 0 Loop time of 15.124 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 = -404.175695422 -404.175765501 -404.175765501 Force two-norm initial, final = 0.158911 4.27065e-08 Force max component initial, final = 0.148778 8.99962e-09 Final line search alpha, max atom move = 1 8.99962e-09 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.38 | 13.38 | 13.38 | 0.0 | 88.47 Neigh | 0.3553 | 0.3553 | 0.3553 | 0.0 | 2.35 Comm | 0.40892 | 0.40892 | 0.40892 | 0.0 | 2.70 Output | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.00 Modify | 0.0016952 | 0.0016952 | 0.0016952 | 0.0 | 0.01 Other | | 0.9778 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7384 ave 7384 max 7384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43326 ave 43326 max 43326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43326 Ave neighs/atom = 373.5 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 : 1174936 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1174936 -404.00906 -404.00906 330.47779 -527.68781 -130.7925 1649.9137 -404.00906 0 1175000 -404.01574 -404.01574 -11.097144 -7.7634304 -11.08729 -14.44071 -404.01574 0 1175100 -404.01591 -404.01591 2.0984255 -6.9675215 1.1528119 12.109986 -404.01591 0 1175200 -404.01591 -404.01591 1.8761177 3.6188648 3.3084002 -1.2989119 -404.01591 0 1175300 -404.01591 -404.01591 0.658487 0.76041103 0.54675695 0.66829304 -404.01591 0 1175400 -404.01591 -404.01591 -1.7432309 -0.76657814 -1.7373207 -2.7257937 -404.01591 0 1175500 -404.01591 -404.01591 -0.23481863 -0.36383268 -0.49540595 0.15478273 -404.01591 0 1175600 -404.01591 -404.01591 -0.054616203 -0.089392665 -0.052820303 -0.021635643 -404.01591 0 1175700 -404.01591 -404.01591 -0.0013940951 -0.045188641 0.075634304 -0.034627947 -404.01591 0 1175800 -404.01591 -404.01591 0.048867059 0.044492346 0.031475699 0.070633133 -404.01591 0 1175900 -404.01591 -404.01591 -0.01896326 -0.031458295 0.019896789 -0.045328275 -404.01591 0 1175949 -404.01591 -404.01591 -0.010075257 -0.02016132 -0.00085028079 -0.0092141716 -404.01591 0 Loop time of 21.0824 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 = -404.009057562 -404.015914792 -404.015914792 Force two-norm initial, final = 1.54954 2.11732e-05 Force max component initial, final = 1.41067 1.72471e-05 Final line search alpha, max atom move = 1 1.72471e-05 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.408 | 18.408 | 18.408 | 0.0 | 87.31 Neigh | 0.72985 | 0.72985 | 0.72985 | 0.0 | 3.46 Comm | 0.57517 | 0.57517 | 0.57517 | 0.0 | 2.73 Output | 0.00047398 | 0.00047398 | 0.00047398 | 0.0 | 0.00 Modify | 0.0023284 | 0.0023284 | 0.0023284 | 0.0 | 0.01 Other | | 1.367 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7403 ave 7403 max 7403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43322 ave 43322 max 43322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43322 Ave neighs/atom = 373.466 Neighbor list builds = 96 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1175949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1175949 -403.869 -403.869 282.11775 -510.75583 -108.96041 1466.0695 -403.869 0 1176000 -403.87411 -403.87411 -35.942805 -25.10517 -22.970106 -59.753139 -403.87411 0 1176100 -403.87433 -403.87433 -5.3833052 -9.9687265 -5.3606673 -0.82052177 -403.87433 0 1176200 -403.87434 -403.87434 -4.2823155 -9.2926978 -1.5496883 -2.0045604 -403.87434 0 1176300 -403.87434 -403.87434 -0.5244555 -1.0462719 -0.53003721 0.0029426252 -403.87434 0 1176400 -403.87434 -403.87434 -0.14567403 0.07925258 0.12629812 -0.64257279 -403.87434 0 1176500 -403.87434 -403.87434 -0.25092803 0.063426837 0.07485814 -0.89106906 -403.87434 0 1176600 -403.87434 -403.87434 -0.29192731 0.022816832 0.017628303 -0.91622705 -403.87434 0 1176700 -403.87434 -403.87434 -0.046529 -0.014902094 -0.021503679 -0.10318123 -403.87434 0 1176800 -403.87434 -403.87434 -0.042574925 -0.026464932 -0.047898124 -0.053361718 -403.87434 0 1176900 -403.87434 -403.87434 -2.9506455e-05 -2.5726605e-05 -7.7666362e-05 1.4873602e-05 -403.87434 0 1177000 -403.87434 -403.87434 -1.9169472e-07 -1.9141491e-07 -2.3612919e-07 -1.4754008e-07 -403.87434 0 1177100 -403.87434 -403.87434 -1.1874937e-09 2.548628e-10 -3.9507916e-09 1.334477e-10 -403.87434 0 1177149 -403.87434 -403.87434 -1.3962155e-08 -8.4226478e-09 -2.974554e-08 -3.7182779e-09 -403.87434 0 Loop time of 25.2832 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 = -403.86899653 -403.874340097 -403.874340097 Force two-norm initial, final = 1.3873 2.79466e-11 Force max component initial, final = 1.25387 2.54455e-11 Final line search alpha, max atom move = 1 2.54455e-11 Iterations, force evaluations = 1200 2400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.775 | 21.775 | 21.775 | 0.0 | 86.12 Neigh | 1.1387 | 1.1387 | 1.1387 | 0.0 | 4.50 Comm | 0.78011 | 0.78011 | 0.78011 | 0.0 | 3.09 Output | 0.00061679 | 0.00061679 | 0.00061679 | 0.0 | 0.00 Modify | 0.0027602 | 0.0027602 | 0.0027602 | 0.0 | 0.01 Other | | 1.586 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7422 ave 7422 max 7422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43330 ave 43330 max 43330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43330 Ave neighs/atom = 373.534 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 : 1177149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1177149 -403.75043 -403.75043 242.08823 -447.13852 -79.653151 1253.0564 -403.75043 0 1177200 -403.75412 -403.75412 9.0079911 -0.80774553 26.024019 1.8076998 -403.75412 0 1177300 -403.75427 -403.75427 -1.7135996 -4.6772483 1.7607421 -2.2242926 -403.75427 0 1177400 -403.75427 -403.75427 1.2285162 2.4500576 0.38807459 0.84741631 -403.75427 0 1177500 -403.75427 -403.75427 0.12733348 0.17491826 0.10036686 0.10671531 -403.75427 0 1177600 -403.75427 -403.75427 -0.084560868 -0.033038069 -0.43018061 0.20953608 -403.75427 0 1177700 -403.75427 -403.75427 -0.017651498 -0.083129286 0.0094184366 0.020756356 -403.75427 0 1177800 -403.75427 -403.75427 -0.028052438 -0.012903273 -0.022081481 -0.049172559 -403.75427 0 1177900 -403.75427 -403.75427 -0.0084172515 -0.010487502 -0.011762701 -0.0030015523 -403.75427 0 1178000 -403.75427 -403.75427 -4.0671411e-06 9.034648e-06 -1.8382758e-05 -2.8533133e-06 -403.75427 0 1178100 -403.75427 -403.75427 -1.0272311e-08 -1.0261712e-08 -7.7705479e-09 -1.2784673e-08 -403.75427 0 1178150 -403.75427 -403.75427 -5.3789956e-09 -9.0837524e-09 -5.2597322e-09 -1.7935022e-09 -403.75427 0 Loop time of 20.9724 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 = -403.750431466 -403.754273372 -403.754273372 Force two-norm initial, final = 1.18744 1.09104e-11 Force max component initial, final = 1.07199 7.77424e-12 Final line search alpha, max atom move = 1 7.77424e-12 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.254 | 18.254 | 18.254 | 0.0 | 87.04 Neigh | 0.84028 | 0.84028 | 0.84028 | 0.0 | 4.01 Comm | 0.48237 | 0.48237 | 0.48237 | 0.0 | 2.30 Output | 0.00050116 | 0.00050116 | 0.00050116 | 0.0 | 0.00 Modify | 0.0023189 | 0.0023189 | 0.0023189 | 0.0 | 0.01 Other | | 1.393 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7423 ave 7423 max 7423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 110 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1178150 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178150 -403.6555 -403.6555 187.80747 -369.0587 -60.5914 993.07251 -403.6555 0 1178200 -403.65783 -403.65783 -48.888488 -30.893524 -70.235858 -45.536082 -403.65783 0 1178300 -403.65794 -403.65794 3.1929865 4.2918296 4.4656421 0.82148789 -403.65794 0 1178400 -403.65795 -403.65795 -0.64664417 -0.16873296 -3.0555243 1.2843248 -403.65795 0 1178500 -403.65795 -403.65795 0.40752717 0.28610568 0.43563986 0.50083596 -403.65795 0 1178600 -403.65795 -403.65795 -0.60886822 -0.48184916 -0.21825783 -1.1264977 -403.65795 0 1178700 -403.65795 -403.65795 0.0499385 0.092704814 0.035517521 0.021593164 -403.65795 0 1178800 -403.65795 -403.65795 0.0041742414 0.0012883048 0.0094205242 0.0018138951 -403.65795 0 1178803 -403.65795 -403.65795 0.010712963 0.017620963 0.012520146 0.0019977811 -403.65795 0 Loop time of 13.915 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 = -403.655503151 -403.657949997 -403.657949997 Force two-norm initial, final = 0.945892 1.88241e-05 Force max component initial, final = 0.849771 1.5083e-05 Final line search alpha, max atom move = 1 1.5083e-05 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.855 | 11.855 | 11.855 | 0.0 | 85.20 Neigh | 0.78496 | 0.78496 | 0.78496 | 0.0 | 5.64 Comm | 0.44382 | 0.44382 | 0.44382 | 0.0 | 3.19 Output | 0.020658 | 0.020658 | 0.020658 | 0.0 | 0.15 Modify | 0.017756 | 0.017756 | 0.017756 | 0.0 | 0.13 Other | | 0.7924 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 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 : 1178803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1178803 -403.58565 -403.58565 145.30167 -271.42537 -37.282588 744.61297 -403.58565 0 1178900 -403.58699 -403.58699 -7.5449775 6.8117941 -9.4510168 -19.99571 -403.58699 0 1179000 -403.58699 -403.58699 -0.48274379 -1.2816801 -0.56282895 0.39627766 -403.58699 0 1179100 -403.58699 -403.58699 -0.53550783 -0.23130231 -1.1874576 -0.18776359 -403.58699 0 1179200 -403.58699 -403.58699 0.83845649 1.2252818 0.30763797 0.98244965 -403.58699 0 1179300 -403.58699 -403.58699 0.012952136 -0.035670499 0.026448399 0.048078509 -403.58699 0 1179400 -403.58699 -403.58699 0.030609569 0.03403732 0.055441965 0.0023494215 -403.58699 0 1179500 -403.58699 -403.58699 -0.0081926549 -0.025851206 -0.0074609727 0.0087342138 -403.58699 0 1179535 -403.58699 -403.58699 0.00076834683 -0.032921651 0.035765237 -0.00053854482 -403.58699 0 Loop time of 15.1701 on 1 procs for 732 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.585647476 -403.586993756 -403.586993756 Force two-norm initial, final = 0.706512 4.24068e-05 Force max component initial, final = 0.637284 3.06133e-05 Final line search alpha, max atom move = 1 3.06133e-05 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.2 | 13.2 | 13.2 | 0.0 | 87.02 Neigh | 0.52674 | 0.52674 | 0.52674 | 0.0 | 3.47 Comm | 0.40982 | 0.40982 | 0.40982 | 0.0 | 2.70 Output | 0.00036287 | 0.00036287 | 0.00036287 | 0.0 | 0.00 Modify | 0.0016418 | 0.0016418 | 0.0016418 | 0.0 | 0.01 Other | | 1.031 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 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 : 1179535 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1179535 -403.5419 -403.5419 88.189408 -173.16189 -17.751017 455.48113 -403.5419 0 1179600 -403.54241 -403.54241 2.9788222 11.598945 11.797002 -14.45948 -403.54241 0 1179700 -403.54243 -403.54243 -1.5522678 -1.3111278 -1.3854214 -1.9602543 -403.54243 0 1179800 -403.54243 -403.54243 -0.69721448 -2.0178456 1.5498764 -1.6236743 -403.54243 0 1179900 -403.54243 -403.54243 0.054426077 -0.083278836 1.1887459 -0.94218879 -403.54243 0 1180000 -403.54243 -403.54243 -0.22283518 -0.30379901 -0.2305413 -0.13416522 -403.54243 0 1180100 -403.54243 -403.54243 0.017193067 0.0054591953 0.024577194 0.021542811 -403.54243 0 1180200 -403.54243 -403.54243 0.02168871 -0.0049782499 0.05001342 0.020030961 -403.54243 0 1180296 -403.54243 -403.54243 -0.0050174613 -0.0067157463 -0.0052275935 -0.0031090439 -403.54243 0 Loop time of 15.6119 on 1 procs for 761 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.541900051 -403.54242628 -403.54242628 Force two-norm initial, final = 0.434964 8e-06 Force max component initial, final = 0.389885 5.74943e-06 Final line search alpha, max atom move = 1 5.74943e-06 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.83 | 13.83 | 13.83 | 0.0 | 88.59 Neigh | 0.36555 | 0.36555 | 0.36555 | 0.0 | 2.34 Comm | 0.36126 | 0.36126 | 0.36126 | 0.0 | 2.31 Output | 0.016711 | 0.016711 | 0.016711 | 0.0 | 0.11 Modify | 0.0016861 | 0.0016861 | 0.0016861 | 0.0 | 0.01 Other | | 1.037 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7424 ave 7424 max 7424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 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 : 1180296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1180296 -403.52485 -403.52485 45.018914 -54.926942 -3.1896764 193.17336 -403.52485 0 1180300 -403.52491 -403.52491 -15.986985 25.611295 -38.437011 -35.135237 -403.52491 0 1180400 -403.52494 -403.52494 -1.3763572 -1.0314567 -1.249159 -1.8484559 -403.52494 0 1180500 -403.52495 -403.52495 0.19007725 0.36235439 0.29778999 -0.08991264 -403.52495 0 1180600 -403.52495 -403.52495 -0.010480546 -0.61206517 -0.035846747 0.61647028 -403.52495 0 1180700 -403.52495 -403.52495 0.052835022 0.0020664128 0.059649244 0.096789409 -403.52495 0 1180800 -403.52495 -403.52495 -0.018578635 -0.0045202916 -0.054742006 0.0035263939 -403.52495 0 1180900 -403.52495 -403.52495 -0.0039841471 -0.0002308668 -0.012715196 0.000993621 -403.52495 0 1181000 -403.52495 -403.52495 1.8894378e-05 0.0036950589 0.0013646356 -0.0050030113 -403.52495 0 1181100 -403.52495 -403.52495 1.851213e-06 3.7367032e-06 -6.1390961e-08 1.8783269e-06 -403.52495 0 1181200 -403.52495 -403.52495 -2.6381648e-09 5.6769892e-08 1.6451797e-08 -8.1136184e-08 -403.52495 0 1181300 -403.52495 -403.52495 -4.7370222e-09 -5.0200767e-09 -2.4276238e-09 -6.7633662e-09 -403.52495 0 1181400 -403.52495 -403.52495 -6.1569957e-10 -2.2276048e-09 3.492796e-09 -3.1122899e-09 -403.52495 0 1181478 -403.52495 -403.52495 -2.2148256e-09 -3.3586724e-09 1.3380141e-10 -3.4196057e-09 -403.52495 0 Loop time of 23.9161 on 1 procs for 1182 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.524845398 -403.524945337 -403.524945337 Force two-norm initial, final = 0.179615 4.66326e-12 Force max component initial, final = 0.165368 2.92737e-12 Final line search alpha, max atom move = 1 2.92737e-12 Iterations, force evaluations = 1182 2364 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.782 | 21.782 | 21.782 | 0.0 | 91.08 Neigh | 0.19814 | 0.19814 | 0.19814 | 0.0 | 0.83 Comm | 0.51677 | 0.51677 | 0.51677 | 0.0 | 2.16 Output | 0.016884 | 0.016884 | 0.016884 | 0.0 | 0.07 Modify | 0.019001 | 0.019001 | 0.019001 | 0.0 | 0.08 Other | | 1.384 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1181478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1181478 -403.53481 -403.53481 -10.783007 53.162472 0.70797495 -86.219469 -403.53481 0 1181500 -403.53484 -403.53484 -9.9629457 -23.944627 -13.686449 7.7422381 -403.53484 0 1181600 -403.53484 -403.53484 1.4976107 2.7193643 3.8841002 -2.1106326 -403.53484 0 1181700 -403.53484 -403.53484 0.81190874 2.4142082 3.077276 -3.055758 -403.53484 0 1181800 -403.53484 -403.53484 -0.81922261 -0.92682509 -1.04925 -0.48159277 -403.53484 0 1181900 -403.53484 -403.53484 0.023818038 -0.19828812 0.44934691 -0.17960468 -403.53484 0 1182000 -403.53484 -403.53484 -0.030610398 -0.05613367 -0.030405128 -0.0052923967 -403.53484 0 1182100 -403.53484 -403.53484 -0.0001061594 -0.00085189847 0.00055508626 -2.1665987e-05 -403.53484 0 1182200 -403.53484 -403.53484 -5.2136404e-07 -1.5213342e-05 -1.4213105e-05 2.7862354e-05 -403.53484 0 1182300 -403.53484 -403.53484 -2.482984e-08 -3.4236436e-08 -2.9571292e-09 -3.7295956e-08 -403.53484 0 1182315 -403.53484 -403.53484 1.2620363e-08 4.1387225e-08 3.2913658e-09 -6.8175016e-09 -403.53484 0 Loop time of 16.9432 on 1 procs for 837 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.534806386 -403.534844136 -403.534844136 Force two-norm initial, final = 0.092758 3.61992e-11 Force max component initial, final = 0.0738124 3.54304e-11 Final line search alpha, max atom move = 1 3.54304e-11 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.273 | 15.273 | 15.273 | 0.0 | 90.14 Neigh | 0.20717 | 0.20717 | 0.20717 | 0.0 | 1.22 Comm | 0.35764 | 0.35764 | 0.35764 | 0.0 | 2.11 Output | 0.00044155 | 0.00044155 | 0.00044155 | 0.0 | 0.00 Modify | 0.018264 | 0.018264 | 0.018264 | 0.0 | 0.11 Other | | 1.087 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43268 ave 43268 max 43268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43268 Ave neighs/atom = 373 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 : 1182315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1182315 -403.57158 -403.57158 -74.603588 142.66292 9.5350487 -376.00874 -403.57158 0 1182400 -403.57195 -403.57195 0.93453639 -5.4868548 4.8618101 3.4286539 -403.57195 0 1182500 -403.57196 -403.57196 1.0005285 -0.17248174 0.020829341 3.153238 -403.57196 0 1182600 -403.57196 -403.57196 1.0484505 2.3050987 1.1581463 -0.31789362 -403.57196 0 1182700 -403.57196 -403.57196 0.065128739 -0.45759491 0.17970191 0.47327921 -403.57196 0 1182800 -403.57196 -403.57196 0.012321192 0.039350605 0.080940715 -0.083327742 -403.57196 0 1182900 -403.57196 -403.57196 0.0020198793 -0.0039720137 0.0060157324 0.0040159193 -403.57196 0 1183000 -403.57196 -403.57196 0.000173691 2.1570694e-05 0.00042074044 7.8761873e-05 -403.57196 0 1183100 -403.57196 -403.57196 -5.2161933e-09 1.5957757e-08 3.805317e-09 -3.5411654e-08 -403.57196 0 1183170 -403.57196 -403.57196 1.6473762e-08 1.9121645e-08 -1.1411473e-09 3.1440787e-08 -403.57196 0 Loop time of 17.6623 on 1 procs for 855 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.571584297 -403.571961873 -403.571961873 Force two-norm initial, final = 0.358808 3.19112e-11 Force max component initial, final = 0.321896 2.69166e-11 Final line search alpha, max atom move = 1 2.69166e-11 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.647 | 15.647 | 15.647 | 0.0 | 88.59 Neigh | 0.50143 | 0.50143 | 0.50143 | 0.0 | 2.84 Comm | 0.37981 | 0.37981 | 0.37981 | 0.0 | 2.15 Output | 0.00038004 | 0.00038004 | 0.00038004 | 0.0 | 0.00 Modify | 0.00193 | 0.00193 | 0.00193 | 0.0 | 0.01 Other | | 1.132 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43300 ave 43300 max 43300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43300 Ave neighs/atom = 373.276 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1183170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1183170 -403.63489 -403.63489 -130.85703 233.40905 24.9927 -650.97284 -403.63489 0 1183200 -403.63588 -403.63588 -43.329552 -114.38409 8.2177832 -23.822352 -403.63588 0 1183300 -403.63596 -403.63596 -6.8412356 -12.032956 1.5028869 -9.993638 -403.63596 0 1183400 -403.63596 -403.63596 -0.49396186 -1.1938582 1.4893494 -1.7773768 -403.63596 0 1183500 -403.63596 -403.63596 -0.33301044 -0.29001079 -2.7593791 2.0503586 -403.63596 0 1183600 -403.63596 -403.63596 0.58535077 0.59756456 0.22762572 0.93086203 -403.63596 0 1183700 -403.63596 -403.63596 -0.24390735 -0.73222954 -0.47941249 0.47991997 -403.63596 0 1183800 -403.63596 -403.63596 0.023718423 0.050227662 0.063074816 -0.042147209 -403.63596 0 1183900 -403.63596 -403.63596 0.055365673 0.10799954 -0.0076344809 0.065731965 -403.63596 0 1184000 -403.63596 -403.63596 0.0078235923 0.0040298449 0.026775388 -0.0073344559 -403.63596 0 1184100 -403.63596 -403.63596 -0.0010036715 0.014273541 -0.027506783 0.010222228 -403.63596 0 1184200 -403.63596 -403.63596 -0.0039442433 -0.01061816 0.0033457239 -0.0045602941 -403.63596 0 1184300 -403.63596 -403.63596 9.6994878e-05 -0.0005454053 0.0014735347 -0.00063714477 -403.63596 0 1184353 -403.63596 -403.63596 -3.9899163e-07 -3.4391672e-07 1.1957888e-05 -1.2810947e-05 -403.63596 0 Loop time of 24.1975 on 1 procs for 1183 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.634891728 -403.635963453 -403.635963453 Force two-norm initial, final = 0.616132 2.09588e-08 Force max component initial, final = 0.557241 1.09668e-08 Final line search alpha, max atom move = 1 1.09668e-08 Iterations, force evaluations = 1183 2366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.252 | 21.252 | 21.252 | 0.0 | 87.83 Neigh | 0.68668 | 0.68668 | 0.68668 | 0.0 | 2.84 Comm | 0.64644 | 0.64644 | 0.64644 | 0.0 | 2.67 Output | 0.00061274 | 0.00061274 | 0.00061274 | 0.0 | 0.00 Modify | 0.0026877 | 0.0026877 | 0.0026877 | 0.0 | 0.01 Other | | 1.609 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7442 ave 7442 max 7442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43292 ave 43292 max 43292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43292 Ave neighs/atom = 373.207 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 : 1184353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1184353 -403.72362 -403.72362 -183.13719 326.66769 37.329285 -913.40854 -403.72362 0 1184400 -403.72562 -403.72562 -92.265222 -38.216639 -189.13613 -49.4429 -403.72562 0 1184500 -403.72572 -403.72572 6.5038583 10.211685 8.7085245 0.59136552 -403.72572 0 1184600 -403.72572 -403.72572 0.87863115 -0.070266007 4.5741128 -1.8679533 -403.72572 0 1184700 -403.72572 -403.72572 1.6967517 0.20328746 0.94834215 3.9386255 -403.72572 0 1184800 -403.72572 -403.72572 -0.095771985 -0.6469705 -0.54773073 0.90738527 -403.72572 0 1184900 -403.72572 -403.72572 -0.4223116 -0.65344839 -0.7068251 0.093338694 -403.72572 0 1185000 -403.72572 -403.72572 -0.41207703 -0.63383686 -0.70389972 0.10150548 -403.72572 0 1185100 -403.72572 -403.72572 0.03449674 0.059291973 0.038439788 0.0057584579 -403.72572 0 1185200 -403.72572 -403.72572 -0.00061495017 4.0123365e-05 -6.6750976e-05 -0.0018182229 -403.72572 0 1185300 -403.72572 -403.72572 -0.0001740152 -0.00012148501 -0.00017879867 -0.00022176191 -403.72572 0 1185400 -403.72572 -403.72572 -2.143037e-07 -3.8388057e-07 -5.69047e-07 3.1001646e-07 -403.72572 0 1185461 -403.72572 -403.72572 -1.8051622e-09 -1.0549088e-07 1.5286407e-07 -5.2788678e-08 -403.72572 0 Loop time of 23.1368 on 1 procs for 1108 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.723621826 -403.725721314 -403.725721314 Force two-norm initial, final = 0.863731 1.68418e-10 Force max component initial, final = 0.781784 1.30818e-10 Final line search alpha, max atom move = 1 1.30818e-10 Iterations, force evaluations = 1108 2216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.443 | 20.443 | 20.443 | 0.0 | 88.36 Neigh | 0.83598 | 0.83598 | 0.83598 | 0.0 | 3.61 Comm | 0.49312 | 0.49312 | 0.49312 | 0.0 | 2.13 Output | 0.020987 | 0.020987 | 0.020987 | 0.0 | 0.09 Modify | 0.022913 | 0.022913 | 0.022913 | 0.0 | 0.10 Other | | 1.32 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7441 ave 7441 max 7441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43284 ave 43284 max 43284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43284 Ave neighs/atom = 373.138 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 : 1185461 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1185461 -403.83645 -403.83645 -231.32765 389.8708 64.043756 -1147.8975 -403.83645 0 1185500 -403.83962 -403.83962 2.9766898 -22.82431 96.11462 -64.360241 -403.83962 0 1185600 -403.8398 -403.8398 -1.5264157 -14.214486 4.3080418 5.3271975 -403.8398 0 1185700 -403.83981 -403.83981 -2.6411649 -3.0403396 -3.3659984 -1.5171567 -403.83981 0 1185800 -403.83981 -403.83981 -1.6521503 -0.86316599 -0.34251131 -3.7507736 -403.83981 0 1185900 -403.83981 -403.83981 0.23455611 0.37460748 0.18454471 0.14451615 -403.83981 0 1186000 -403.83981 -403.83981 0.084925579 0.089632774 0.10196876 0.063175201 -403.83981 0 1186100 -403.83981 -403.83981 0.043469153 0.05706459 0.040663706 0.032679162 -403.83981 0 1186200 -403.83981 -403.83981 0.14613212 0.17488018 0.085842703 0.17767347 -403.83981 0 1186300 -403.83981 -403.83981 0.053925059 0.059302608 -0.011258131 0.1137307 -403.83981 0 1186400 -403.83981 -403.83981 -0.0038360275 -0.0052011418 -0.020955622 0.014648682 -403.83981 0 1186500 -403.83981 -403.83981 -0.0052253746 -0.0055207186 -0.0063617393 -0.0037936657 -403.83981 0 1186588 -403.83981 -403.83981 0.0001282288 -0.0019358447 0.0021604642 0.00016006689 -403.83981 0 Loop time of 23.5534 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 = -403.836450174 -403.839813778 -403.839813778 Force two-norm initial, final = 1.08051 2.50338e-06 Force max component initial, final = 0.982297 1.84846e-06 Final line search alpha, max atom move = 1 1.84846e-06 Iterations, force evaluations = 1127 2254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.631 | 20.631 | 20.631 | 0.0 | 87.59 Neigh | 0.89193 | 0.89193 | 0.89193 | 0.0 | 3.79 Comm | 0.60988 | 0.60988 | 0.60988 | 0.0 | 2.59 Output | 0.00053883 | 0.00053883 | 0.00053883 | 0.0 | 0.00 Modify | 0.0025122 | 0.0025122 | 0.0025122 | 0.0 | 0.01 Other | | 1.417 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7431 ave 7431 max 7431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43264 ave 43264 max 43264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43264 Ave neighs/atom = 372.966 Neighbor list builds = 100 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1186588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1186588 -403.97154 -403.97154 -262.63055 457.03382 90.759673 -1335.6851 -403.97154 0 1186600 -403.97531 -403.97531 -13.987611 -10.443988 137.31079 -168.82963 -403.97531 0 1186700 -403.97615 -403.97615 -1.5918761 -1.5508869 15.73173 -18.956472 -403.97615 0 1186800 -403.97625 -403.97625 0.38030763 0.71922505 1.839348 -1.4176501 -403.97625 0 1186900 -403.97626 -403.97626 -4.5975485 -8.2746325 -3.9320765 -1.5859366 -403.97626 0 1187000 -403.97626 -403.97626 -1.4893336 1.0026841 -3.2138094 -2.2568753 -403.97626 0 1187100 -403.97626 -403.97626 0.16839347 0.20239133 0.083759754 0.21902933 -403.97626 0 1187200 -403.97626 -403.97626 0.021575534 -0.0046977667 0.0053350772 0.06408929 -403.97626 0 1187212 -403.97626 -403.97626 -0.030112469 -0.0025858414 -0.032091056 -0.055660509 -403.97626 0 Loop time of 13.7808 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 = -403.971538033 -403.976260048 -403.976260048 Force two-norm initial, final = 1.26021 5.83421e-05 Force max component initial, final = 1.14272 4.76254e-05 Final line search alpha, max atom move = 1 4.76254e-05 Iterations, force evaluations = 624 1248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.285 | 11.285 | 11.285 | 0.0 | 81.89 Neigh | 1.2077 | 1.2077 | 1.2077 | 0.0 | 8.76 Comm | 0.49517 | 0.49517 | 0.49517 | 0.0 | 3.59 Output | 0.020776 | 0.020776 | 0.020776 | 0.0 | 0.15 Modify | 0.0014071 | 0.0014071 | 0.0014071 | 0.0 | 0.01 Other | | 0.7703 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7421 ave 7421 max 7421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43244 ave 43244 max 43244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43244 Ave neighs/atom = 372.793 Neighbor list builds = 136 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 : 1187212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1187212 -404.12606 -404.12606 -315.32652 458.34767 116.51042 -1520.8376 -404.12606 0 1187300 -404.13205 -404.13205 13.472422 8.8096397 53.235637 -21.62801 -404.13205 0 1187400 -404.1322 -404.1322 -53.369652 -81.829551 -79.58118 1.3017732 -404.1322 0 1187500 -404.13223 -404.13223 -3.2508652 2.8800241 -9.8380224 -2.7945972 -404.13223 0 1187600 -404.13223 -404.13223 -0.6553026 -1.2709481 -1.2254576 0.53049795 -404.13223 0 1187700 -404.13223 -404.13223 0.50595412 -0.5414615 0.27108902 1.7882348 -404.13223 0 1187800 -404.13224 -404.13224 -0.61261348 -1.4399631 -0.021151027 -0.3767263 -404.13224 0 1187900 -404.13224 -404.13224 0.2152752 0.50625833 -0.17274288 0.31231015 -404.13224 0 1188000 -404.13224 -404.13224 -0.092955649 -0.23282675 -0.038119388 -0.0079208037 -404.13224 0 1188100 -404.13224 -404.13224 -0.0043086611 0.015539154 0.013132809 -0.041597947 -404.13224 0 1188109 -404.13224 -404.13224 0.047133313 0.025274597 0.010639555 0.10548579 -404.13224 0 Loop time of 20.8645 on 1 procs for 897 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.126064179 -404.132235729 -404.132235729 Force two-norm initial, final = 1.41921 0.000121794 Force max component initial, final = 1.30078 9.02358e-05 Final line search alpha, max atom move = 1 9.02358e-05 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.302 | 16.302 | 16.302 | 0.0 | 78.13 Neigh | 2.7648 | 2.7648 | 2.7648 | 0.0 | 13.25 Comm | 0.60184 | 0.60184 | 0.60184 | 0.0 | 2.88 Output | 0.00047517 | 0.00047517 | 0.00047517 | 0.0 | 0.00 Modify | 0.02246 | 0.02246 | 0.02246 | 0.0 | 0.11 Other | | 1.173 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7403 ave 7403 max 7403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43232 ave 43232 max 43232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43232 Ave neighs/atom = 372.69 Neighbor list builds = 307 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 : 1188109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1188109 -404.29613 -404.29613 -328.51161 475.25975 155.14283 -1615.9374 -404.29613 0 1188200 -404.30317 -404.30317 -1.1038367 -29.715896 -30.180878 56.585264 -404.30317 0 1188300 -404.3034 -404.3034 -1.9666931 -6.8271839 6.1231396 -5.1960351 -404.3034 0 1188400 -404.30341 -404.30341 -1.9797162 -5.2609363 -0.65584416 -0.022368287 -404.30341 0 1188500 -404.30341 -404.30341 -0.065639112 -0.48836037 0.63485556 -0.34341252 -404.30341 0 1188600 -404.30341 -404.30341 -0.11702641 0.39614998 -0.20158677 -0.54564244 -404.30341 0 1188700 -404.30341 -404.30341 0.32570874 0.45836599 0.45815192 0.060608306 -404.30341 0 1188800 -404.30341 -404.30341 0.30551593 0.43603488 0.45188725 0.028625662 -404.30341 0 1188900 -404.30341 -404.30341 -0.13650353 0.00040117364 0.015202084 -0.42511386 -404.30341 0 1189000 -404.30341 -404.30341 -0.059448615 0.022613625 0.030594193 -0.23155366 -404.30341 0 1189100 -404.30341 -404.30341 -0.032606085 0.025093484 0.030877228 -0.15378897 -404.30341 0 1189200 -404.30341 -404.30341 0.053213436 0.062079781 0.062960398 0.034600128 -404.30341 0 1189205 -404.30341 -404.30341 0.010829542 0.0054048993 0.0048635036 0.022220223 -404.30341 0 Loop time of 24.0031 on 1 procs for 1096 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.296125835 -404.303412788 -404.303412788 Force two-norm initial, final = 1.50948 2.13043e-05 Force max component initial, final = 1.3817 1.90029e-05 Final line search alpha, max atom move = 1 1.90029e-05 Iterations, force evaluations = 1096 2192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.086 | 20.086 | 20.086 | 0.0 | 83.68 Neigh | 1.7882 | 1.7882 | 1.7882 | 0.0 | 7.45 Comm | 0.63097 | 0.63097 | 0.63097 | 0.0 | 2.63 Output | 0.02097 | 0.02097 | 0.02097 | 0.0 | 0.09 Modify | 0.0024695 | 0.0024695 | 0.0024695 | 0.0 | 0.01 Other | | 1.474 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7412 ave 7412 max 7412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43260 ave 43260 max 43260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43260 Ave neighs/atom = 372.931 Neighbor list builds = 206 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 : 1189205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1189205 -404.47587 -404.47587 -339.32774 449.61877 201.01407 -1668.6161 -404.47587 0 1189300 -404.48368 -404.48368 50.048026 3.1333785 59.775627 87.235071 -404.48368 0 1189400 -404.4839 -404.4839 2.6496097 8.0719185 -4.7708345 4.6477452 -404.4839 0 1189500 -404.4839 -404.4839 -1.8930267 0.43608871 -0.97422466 -5.1409441 -404.4839 0 1189600 -404.4839 -404.4839 -1.06258 -2.3191538 -1.8827174 1.0141314 -404.4839 0 1189700 -404.4839 -404.4839 -0.41153098 -0.0095334988 0.61858214 -1.8436416 -404.4839 0 1189800 -404.4839 -404.4839 -0.92450515 -0.28002007 -1.7474223 -0.74607312 -404.4839 0 1189900 -404.4839 -404.4839 -0.7198279 -0.83764708 -0.82417701 -0.49765959 -404.4839 0 1190000 -404.4839 -404.4839 -0.019962053 0.033422039 -0.093141693 -0.00016650439 -404.4839 0 1190063 -404.4839 -404.4839 -0.0058265334 -0.0054549261 -0.0054509983 -0.0065736759 -404.4839 0 Loop time of 18.4432 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 = -404.475868661 -404.483902677 -404.483902677 Force two-norm initial, final = 1.55419 1.10317e-05 Force max component initial, final = 1.42624 5.62004e-06 Final line search alpha, max atom move = 1 5.62004e-06 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.75 | 15.75 | 15.75 | 0.0 | 85.40 Neigh | 1.0414 | 1.0414 | 1.0414 | 0.0 | 5.65 Comm | 0.48377 | 0.48377 | 0.48377 | 0.0 | 2.62 Output | 0.00039411 | 0.00039411 | 0.00039411 | 0.0 | 0.00 Modify | 0.0019612 | 0.0019612 | 0.0019612 | 0.0 | 0.01 Other | | 1.165 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7403 ave 7403 max 7403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43324 ave 43324 max 43324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43324 Ave neighs/atom = 373.483 Neighbor list builds = 122 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 : 1190063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1190063 -404.65814 -404.65814 -339.57145 394.07993 255.38112 -1668.1754 -404.65814 0 1190100 -404.66569 -404.66569 -10.410633 109.55576 -0.91764823 -139.87001 -404.66569 0 1190200 -404.66625 -404.66625 -32.194822 -43.36918 -40.279288 -12.935997 -404.66625 0 1190300 -404.66634 -404.66634 5.1625594 2.7259815 5.0952775 7.6664191 -404.66634 0 1190400 -404.66634 -404.66634 1.433092 -1.0219732 5.372694 -0.05144489 -404.66634 0 1190500 -404.66634 -404.66634 -0.55710092 -1.321402 -2.0427321 1.6928313 -404.66634 0 1190600 -404.66634 -404.66634 -0.19967158 0.069847074 -0.28686819 -0.38199363 -404.66634 0 1190700 -404.66634 -404.66634 0.074552516 0.087260143 0.34222394 -0.20582653 -404.66634 0 1190800 -404.66634 -404.66634 -0.056435378 -0.092407856 -0.069417754 -0.0074805235 -404.66634 0 1190900 -404.66634 -404.66634 -0.0047416571 3.5133405e-05 -0.00076655062 -0.013493554 -404.66634 0 1191000 -404.66634 -404.66634 -3.2094901e-05 -2.4514696e-05 2.5608078e-05 -9.7378084e-05 -404.66634 0 1191100 -404.66634 -404.66634 -3.3491045e-05 0.00015565215 -8.5636714e-05 -0.00017048857 -404.66634 0 1191123 -404.66634 -404.66634 1.3828542e-07 -7.8726245e-06 2.4607844e-06 5.8266963e-06 -404.66634 0 Loop time of 23.5641 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 = -404.658135842 -404.666342836 -404.666342836 Force two-norm initial, final = 1.54873 1.39414e-08 Force max component initial, final = 1.42539 6.72317e-09 Final line search alpha, max atom move = 1 6.72317e-09 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.616 | 19.616 | 19.616 | 0.0 | 83.24 Neigh | 2.0233 | 2.0233 | 2.0233 | 0.0 | 8.59 Comm | 0.76723 | 0.76723 | 0.76723 | 0.0 | 3.26 Output | 0.00053382 | 0.00053382 | 0.00053382 | 0.0 | 0.00 Modify | 0.0025191 | 0.0025191 | 0.0025191 | 0.0 | 0.01 Other | | 1.155 | | | 4.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7394 ave 7394 max 7394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43340 ave 43340 max 43340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43340 Ave neighs/atom = 373.621 Neighbor list builds = 242 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 : 1191123 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1191123 -404.83445 -404.83445 -327.96959 291.48805 317.53251 -1592.9293 -404.83445 0 1191200 -404.84183 -404.84183 15.682365 29.611751 54.323153 -36.887808 -404.84183 0 1191300 -404.84207 -404.84207 -2.9751129 -3.5383998 1.0329258 -6.4198648 -404.84207 0 1191400 -404.84209 -404.84209 -0.92650912 3.4729188 -2.3104823 -3.9419638 -404.84209 0 1191500 -404.84209 -404.84209 0.98769422 0.64002425 1.1594108 1.1636476 -404.84209 0 1191600 -404.84209 -404.84209 -0.85068517 -2.080872 -1.1112843 0.64010075 -404.84209 0 1191700 -404.84209 -404.84209 0.0090557677 -0.066214906 0.10869491 -0.015312702 -404.84209 0 1191800 -404.84209 -404.84209 -0.049043847 -0.051860427 -0.043381992 -0.051889121 -404.84209 0 1191900 -404.84209 -404.84209 0.0013946567 0.0049004666 0.00048970504 -0.0012062017 -404.84209 0 1192000 -404.84209 -404.84209 5.2799334e-08 7.3822672e-07 -2.6065586e-07 -3.1917286e-07 -404.84209 0 1192049 -404.84209 -404.84209 8.4477156e-08 6.2053844e-08 1.225352e-07 6.8842427e-08 -404.84209 0 Loop time of 20.423 on 1 procs for 926 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.834453534 -404.842087244 -404.842087244 Force two-norm initial, final = 1.47518 1.40093e-10 Force max component initial, final = 1.36067 1.04633e-10 Final line search alpha, max atom move = 1 1.04633e-10 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.175 | 17.175 | 17.175 | 0.0 | 84.10 Neigh | 1.5152 | 1.5152 | 1.5152 | 0.0 | 7.42 Comm | 0.64782 | 0.64782 | 0.64782 | 0.0 | 3.17 Output | 0.00044894 | 0.00044894 | 0.00044894 | 0.0 | 0.00 Modify | 0.0020969 | 0.0020969 | 0.0020969 | 0.0 | 0.01 Other | | 1.083 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7395 ave 7395 max 7395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43388 ave 43388 max 43388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43388 Ave neighs/atom = 374.034 Neighbor list builds = 190 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 : 1192049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1192049 -404.99526 -404.99526 -297.22794 133.85217 387.65498 -1413.191 -404.99526 0 1192100 -405.00124 -405.00124 7.9050023 -71.280714 57.688563 37.307158 -405.00124 0 1192200 -405.00153 -405.00153 0.40047462 8.1874848 -6.7365662 -0.24949475 -405.00153 0 1192300 -405.00153 -405.00153 -2.9779637 -5.7148615 -1.7640142 -1.4550154 -405.00153 0 1192400 -405.00154 -405.00154 0.42082546 0.61116899 0.49604893 0.15525846 -405.00154 0 1192500 -405.00154 -405.00154 -0.05053007 0.25123081 -0.61131373 0.20849271 -405.00154 0 1192600 -405.00154 -405.00154 -0.73423032 -0.99073822 -1.0065428 -0.2054099 -405.00154 0 1192700 -405.00154 -405.00154 0.01143321 0.072334895 -0.022394739 -0.015640526 -405.00154 0 1192800 -405.00154 -405.00154 -0.10138424 -0.052843329 -0.14042284 -0.11088655 -405.00154 0 1192900 -405.00154 -405.00154 -0.0080653224 -0.004419359 0.027560994 -0.047337603 -405.00154 0 1193000 -405.00154 -405.00154 -0.0035845825 -0.01112129 0.026625934 -0.026258392 -405.00154 0 1193100 -405.00154 -405.00154 -0.0014649883 -0.005417102 0.013125295 -0.012103157 -405.00154 0 1193200 -405.00154 -405.00154 -7.2410101e-06 -1.4868202e-05 1.3392144e-05 -2.0246973e-05 -405.00154 0 1193300 -405.00154 -405.00154 -2.052199e-07 6.0920503e-07 -1.749792e-06 5.2492727e-07 -405.00154 0 1193400 -405.00154 -405.00154 -1.1297748e-08 2.3702157e-08 -2.2694841e-08 -3.4900562e-08 -405.00154 0 1193495 -405.00154 -405.00154 1.4527134e-09 -2.3227679e-09 2.8385868e-09 3.8423213e-09 -405.00154 0 Loop time of 29.9895 on 1 procs for 1446 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.995264544 -405.001536682 -405.001536682 Force two-norm initial, final = 1.3168 6.02067e-12 Force max component initial, final = 1.2068 3.28196e-12 Final line search alpha, max atom move = 1 3.28196e-12 Iterations, force evaluations = 1446 2892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.6 | 26.6 | 26.6 | 0.0 | 88.70 Neigh | 0.80722 | 0.80722 | 0.80722 | 0.0 | 2.69 Comm | 0.81012 | 0.81012 | 0.81012 | 0.0 | 2.70 Output | 0.00068331 | 0.00068331 | 0.00068331 | 0.0 | 0.00 Modify | 0.023751 | 0.023751 | 0.023751 | 0.0 | 0.08 Other | | 1.748 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7396 ave 7396 max 7396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43380 ave 43380 max 43380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43380 Ave neighs/atom = 373.966 Neighbor list builds = 95 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1193495 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1193495 -405.1308 -405.1308 -250.38295 -44.102787 460.80048 -1167.8465 -405.1308 0 1193500 -405.13362 -405.13362 -69.302873 -225.44045 -32.832306 50.364131 -405.13362 0 1193600 -405.13516 -405.13516 -22.5935 2.0560077 -64.560259 -5.2762494 -405.13516 0 1193700 -405.13524 -405.13524 2.4010434 0.60242251 3.8275067 2.7732011 -405.13524 0 1193800 -405.13525 -405.13525 1.2204259 0.9036547 3.3298121 -0.57218917 -405.13525 0 1193900 -405.13525 -405.13525 -0.031086436 -0.083311759 5.0163201e-06 -0.0099525644 -405.13525 0 1194000 -405.13525 -405.13525 -0.08888496 -0.13141766 -0.16262962 0.027392396 -405.13525 0 1194081 -405.13525 -405.13525 0.036143921 0.074143346 -0.015784627 0.050073044 -405.13525 0 Loop time of 12.518 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 = -405.130804378 -405.135247271 -405.135247271 Force two-norm initial, final = 1.1221 9.72904e-05 Force max component initial, final = 0.997029 6.32834e-05 Final line search alpha, max atom move = 1 6.32834e-05 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.687 | 10.687 | 10.687 | 0.0 | 85.37 Neigh | 0.63272 | 0.63272 | 0.63272 | 0.0 | 5.05 Comm | 0.39962 | 0.39962 | 0.39962 | 0.0 | 3.19 Output | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.00 Modify | 0.042073 | 0.042073 | 0.042073 | 0.0 | 0.34 Other | | 0.7567 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7388 ave 7388 max 7388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43376 ave 43376 max 43376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43376 Ave neighs/atom = 373.931 Neighbor list builds = 78 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1194081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194081 -405.2328 -405.2328 -180.01894 -218.60506 514.95375 -836.40552 -405.2328 0 1194100 -405.23484 -405.23484 -38.65252 -54.12401 -83.90327 22.06972 -405.23484 0 1194200 -405.23531 -405.23531 -1.9540647 -21.428372 1.1983854 14.367792 -405.23531 0 1194300 -405.23533 -405.23533 1.4410905 8.4019607 -2.0865687 -1.9921205 -405.23533 0 1194400 -405.23533 -405.23533 -0.55008012 -0.52041939 -1.2777449 0.14792392 -405.23533 0 1194500 -405.23533 -405.23533 -0.51801678 -0.040674297 -0.32340881 -1.1899672 -405.23533 0 1194600 -405.23533 -405.23533 0.066545621 0.45241797 -0.26441707 0.011635969 -405.23533 0 1194700 -405.23533 -405.23533 -0.043942336 -0.04977454 -0.064973097 -0.01707937 -405.23533 0 1194800 -405.23533 -405.23533 -0.0055803241 0.0082973004 0.0078186758 -0.032856948 -405.23533 0 1194873 -405.23533 -405.23533 -0.00039636851 -0.00050154986 -0.00014219166 -0.00054536402 -405.23533 0 Loop time of 16.732 on 1 procs for 792 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.232797562 -405.235329045 -405.235329045 Force two-norm initial, final = 0.89394 6.48839e-07 Force max component initial, final = 0.713916 4.65576e-07 Final line search alpha, max atom move = 1 4.65576e-07 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.542 | 14.542 | 14.542 | 0.0 | 86.91 Neigh | 0.57602 | 0.57602 | 0.57602 | 0.0 | 3.44 Comm | 0.4048 | 0.4048 | 0.4048 | 0.0 | 2.42 Output | 0.00038314 | 0.00038314 | 0.00038314 | 0.0 | 0.00 Modify | 0.0018201 | 0.0018201 | 0.0018201 | 0.0 | 0.01 Other | | 1.207 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7388 ave 7388 max 7388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43372 ave 43372 max 43372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43372 Ave neighs/atom = 373.897 Neighbor list builds = 78 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1194873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1194873 -405.29646 -405.29646 -111.14082 -398.04496 584.70803 -520.08554 -405.29646 0 1194900 -405.29745 -405.29745 30.620535 3.9308735 30.316161 57.614569 -405.29745 0 1195000 -405.29755 -405.29755 5.2494394 -5.8500159 6.0733907 15.524943 -405.29755 0 1195100 -405.29755 -405.29755 0.18344613 -1.3040299 -2.8068241 4.6611924 -405.29755 0 1195200 -405.29755 -405.29755 0.78847057 4.6116064 -0.12522049 -2.1209742 -405.29755 0 1195300 -405.29755 -405.29755 0.32906408 0.62704562 -0.045609428 0.40575604 -405.29755 0 1195400 -405.29755 -405.29755 0.0099725681 -0.054701626 0.014710274 0.069909056 -405.29755 0 1195454 -405.29755 -405.29755 0.010058608 0.0080600508 0.011389372 0.010726401 -405.29755 0 Loop time of 12.4785 on 1 procs for 581 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.296464172 -405.29755499 -405.29755499 Force two-norm initial, final = 0.76544 1.52095e-05 Force max component initial, final = 0.499003 9.71608e-06 Final line search alpha, max atom move = 1 9.71608e-06 Iterations, force evaluations = 581 1162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.717 | 10.717 | 10.717 | 0.0 | 85.89 Neigh | 0.6868 | 0.6868 | 0.6868 | 0.0 | 5.50 Comm | 0.41565 | 0.41565 | 0.41565 | 0.0 | 3.33 Output | 0.020685 | 0.020685 | 0.020685 | 0.0 | 0.17 Modify | 0.0013349 | 0.0013349 | 0.0013349 | 0.0 | 0.01 Other | | 0.6367 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7388 ave 7388 max 7388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43363 ave 43363 max 43363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43363 Ave neighs/atom = 373.819 Neighbor list builds = 82 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1195454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1195454 -405.32194 -405.32194 -39.444629 -532.17831 621.46787 -207.62345 -405.32194 0 1195500 -405.32231 -405.32231 -6.1366548 -44.476646 -14.838793 40.905474 -405.32231 0 1195600 -405.32232 -405.32232 -1.3272126 0.59841378 -2.6407442 -1.9393073 -405.32232 0 1195700 -405.32232 -405.32232 1.1180031 -1.145689 3.6522278 0.84747042 -405.32232 0 1195800 -405.32232 -405.32232 -0.96883336 -1.2041946 -0.78552494 -0.91678049 -405.32232 0 1195900 -405.32232 -405.32232 -0.20274723 -0.18139592 0.17956655 -0.60641232 -405.32232 0 1196000 -405.32232 -405.32232 -0.082650684 -0.11764934 -0.039880274 -0.09042244 -405.32232 0 1196080 -405.32232 -405.32232 -0.00069500837 -0.00053048818 -0.00079170656 -0.00076283036 -405.32232 0 Loop time of 13.1569 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 = -405.321936584 -405.322321117 -405.322321117 Force two-norm initial, final = 0.723313 1.38315e-06 Force max component initial, final = 0.530326 6.75313e-07 Final line search alpha, max atom move = 1 6.75313e-07 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.702 | 11.702 | 11.702 | 0.0 | 88.94 Neigh | 0.41629 | 0.41629 | 0.41629 | 0.0 | 3.16 Comm | 0.19675 | 0.19675 | 0.19675 | 0.0 | 1.50 Output | 0.00031257 | 0.00031257 | 0.00031257 | 0.0 | 0.00 Modify | 0.0014689 | 0.0014689 | 0.0014689 | 0.0 | 0.01 Other | | 0.8398 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7397 ave 7397 max 7397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43356 ave 43356 max 43356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43356 Ave neighs/atom = 373.759 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1196080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196080 -405.31399 -405.31399 42.749927 -627.83603 639.9662 116.11961 -405.31399 0 1196100 -405.31421 -405.31421 -10.797579 -32.430237 14.734057 -14.696556 -405.31421 0 1196200 -405.31421 -405.31421 0.13671239 2.7178026 -1.0907396 -1.2169259 -405.31421 0 1196300 -405.31421 -405.31421 0.35928521 -0.96057815 0.96037165 1.0780621 -405.31421 0 1196400 -405.31421 -405.31421 -0.060948948 -0.013942557 -0.050965483 -0.1179388 -405.31421 0 1196500 -405.31421 -405.31421 0.017424094 -0.091171592 0.2070361 -0.063592224 -405.31421 0 1196600 -405.31421 -405.31421 0.012437184 -0.022619578 0.0303955 0.02953563 -405.31421 0 1196700 -405.31421 -405.31421 -0.003893096 0.00077599077 -0.016734852 0.0042795733 -405.31421 0 1196800 -405.31421 -405.31421 -0.0017102175 -0.0019206665 -0.0014555326 -0.0017544533 -405.31421 0 1196859 -405.31421 -405.31421 -3.6987809e-06 -5.3745814e-06 -5.7613531e-06 3.9591767e-08 -405.31421 0 Loop time of 15.756 on 1 procs for 779 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.313986305 -405.314213957 -405.314213957 Force two-norm initial, final = 0.772089 7.25498e-09 Force max component initial, final = 0.546153 4.91524e-09 Final line search alpha, max atom move = 1 4.91524e-09 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.24 | 14.24 | 14.24 | 0.0 | 90.38 Neigh | 0.094432 | 0.094432 | 0.094432 | 0.0 | 0.60 Comm | 0.42045 | 0.42045 | 0.42045 | 0.0 | 2.67 Output | 0.00038552 | 0.00038552 | 0.00038552 | 0.0 | 0.00 Modify | 0.018121 | 0.018121 | 0.018121 | 0.0 | 0.12 Other | | 0.9829 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7397 ave 7397 max 7397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43351 ave 43351 max 43351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43351 Ave neighs/atom = 373.716 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 : 1196859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1196859 -405.28018 -405.28018 50.929432 -730.50157 622.23112 261.05875 -405.28018 0 1196900 -405.28066 -405.28066 -1.9818032 -2.7959425 -10.493638 7.3441711 -405.28066 0 1197000 -405.28067 -405.28067 -2.2955415 -6.7961979 0.23589061 -0.32631714 -405.28067 0 1197100 -405.28067 -405.28067 0.08951237 0.83888001 -3.2892108 2.7188679 -405.28067 0 1197200 -405.28067 -405.28067 -0.023865602 -0.092618625 0.5320429 -0.51102108 -405.28067 0 1197300 -405.28067 -405.28067 -0.034397852 0.076587179 -0.037191274 -0.14258946 -405.28067 0 1197400 -405.28067 -405.28067 0.067075949 -0.012275845 0.080504944 0.13299875 -405.28067 0 1197496 -405.28067 -405.28067 0.0013713626 0.0014634665 -0.025261656 0.027912277 -405.28067 0 Loop time of 13.2326 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 = -405.28017547 -405.280671983 -405.280671983 Force two-norm initial, final = 0.853102 5.59245e-05 Force max component initial, final = 0.623436 2.38199e-05 Final line search alpha, max atom move = 1 2.38199e-05 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.656 | 11.656 | 11.656 | 0.0 | 88.08 Neigh | 0.38639 | 0.38639 | 0.38639 | 0.0 | 2.92 Comm | 0.30691 | 0.30691 | 0.30691 | 0.0 | 2.32 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.00 Modify | 0.0014627 | 0.0014627 | 0.0014627 | 0.0 | 0.01 Other | | 0.8819 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7415 ave 7415 max 7415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43358 ave 43358 max 43358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43358 Ave neighs/atom = 373.776 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1197496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1197496 -405.22983 -405.22983 77.167861 -742.08857 568.1731 405.41905 -405.22983 0 1197500 -405.23028 -405.23028 -49.626888 -592.63479 100.85577 342.89836 -405.23028 0 1197600 -405.23062 -405.23062 -11.981996 -12.181379 -13.234682 -10.529927 -405.23062 0 1197700 -405.23062 -405.23062 -2.2656788 -3.6907441 -2.0890022 -1.01729 -405.23062 0 1197800 -405.23062 -405.23062 -0.59022163 -0.12413998 0.35286491 -1.9993898 -405.23062 0 1197900 -405.23062 -405.23062 -0.27730021 -0.083807879 -0.3488346 -0.39925815 -405.23062 0 1198000 -405.23062 -405.23062 0.33801664 0.51576407 0.12707317 0.37121266 -405.23062 0 1198100 -405.23062 -405.23062 -0.023976461 -0.049452147 -0.080142875 0.057665639 -405.23062 0 1198200 -405.23062 -405.23062 -4.0331149e-05 -0.020760045 0.02365346 -0.0030144077 -405.23062 0 1198300 -405.23062 -405.23062 -7.6069237e-07 6.3292213e-06 -8.6800058e-06 6.8707361e-08 -405.23062 0 1198400 -405.23062 -405.23062 -9.4486499e-08 -3.0459094e-08 -1.065832e-07 -1.464172e-07 -405.23062 0 1198500 -405.23062 -405.23062 1.3631324e-08 1.4062449e-08 1.2135515e-08 1.4696009e-08 -405.23062 0 1198509 -405.23062 -405.23062 6.4183126e-09 3.2619793e-09 1.1972768e-09 1.4795682e-08 -405.23062 0 Loop time of 21.2895 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 = -405.229829202 -405.230623623 -405.230623623 Force two-norm initial, final = 0.878621 1.62411e-11 Force max component initial, final = 0.633353 1.26266e-11 Final line search alpha, max atom move = 1 1.26266e-11 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.712 | 18.712 | 18.712 | 0.0 | 87.89 Neigh | 0.86843 | 0.86843 | 0.86843 | 0.0 | 4.08 Comm | 0.52345 | 0.52345 | 0.52345 | 0.0 | 2.46 Output | 0.00053477 | 0.00053477 | 0.00053477 | 0.0 | 0.00 Modify | 0.0022857 | 0.0022857 | 0.0022857 | 0.0 | 0.01 Other | | 1.183 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 101 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 : 1198509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1198509 -405.17237 -405.17237 92.094965 -693.12625 501.84778 467.56336 -405.17237 0 1198600 -405.1733 -405.1733 11.387367 7.5909224 18.902271 7.6689069 -405.1733 0 1198700 -405.17331 -405.17331 0.83866594 2.0558944 -0.32031642 0.78041985 -405.17331 0 1198800 -405.17331 -405.17331 -2.3586905 -2.3707842 -1.834544 -2.8707433 -405.17331 0 1198900 -405.17331 -405.17331 -0.10278505 1.0573158 -0.11097657 -1.2546943 -405.17331 0 1199000 -405.17331 -405.17331 -0.0067287818 -0.0084569839 -0.018529041 0.0067996798 -405.17331 0 1199100 -405.17331 -405.17331 -0.001364416 -0.0044612251 -0.0017189951 0.0020869722 -405.17331 0 1199200 -405.17331 -405.17331 0.00097066676 0.00026645896 0.0011941534 0.0014513879 -405.17331 0 1199281 -405.17331 -405.17331 2.2338422e-07 5.4774212e-09 4.0465293e-07 2.600223e-07 -405.17331 0 Loop time of 16.0943 on 1 procs for 772 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.17236555 -405.173307474 -405.173307474 Force two-norm initial, final = 0.844696 4.14438e-10 Force max component initial, final = 0.591604 3.45326e-10 Final line search alpha, max atom move = 1 3.45326e-10 Iterations, force evaluations = 772 1544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.025 | 14.025 | 14.025 | 0.0 | 87.14 Neigh | 0.58939 | 0.58939 | 0.58939 | 0.0 | 3.66 Comm | 0.3518 | 0.3518 | 0.3518 | 0.0 | 2.19 Output | 0.00034785 | 0.00034785 | 0.00034785 | 0.0 | 0.00 Modify | 0.0018737 | 0.0018737 | 0.0018737 | 0.0 | 0.01 Other | | 1.126 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7432 ave 7432 max 7432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43362 ave 43362 max 43362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43362 Ave neighs/atom = 373.81 Neighbor list builds = 56 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1199281 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199281 -405.11599 -405.11599 100.69702 -599.55757 422.3047 479.34393 -405.11599 0 1199300 -405.11676 -405.11676 -2.1158033 26.864058 -34.228988 1.0175203 -405.11676 0 1199400 -405.11687 -405.11687 -10.069427 -11.888031 -2.6123609 -15.707889 -405.11687 0 1199500 -405.11687 -405.11687 -0.90802695 0.86517438 -0.93376224 -2.655493 -405.11687 0 1199600 -405.11687 -405.11687 -0.5305337 -0.90845292 -0.76014001 0.076991826 -405.11687 0 1199646 -405.11687 -405.11687 0.00028332412 0.18921791 0.0033675526 -0.19173549 -405.11687 0 Loop time of 8.05772 on 1 procs for 365 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.115988043 -405.116867246 -405.116867246 Force two-norm initial, final = 0.761245 0.000250373 Force max component initial, final = 0.511784 0.000163651 Final line search alpha, max atom move = 1 0.000163651 Iterations, force evaluations = 365 730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8076 | 6.8076 | 6.8076 | 0.0 | 84.49 Neigh | 0.63374 | 0.63374 | 0.63374 | 0.0 | 7.86 Comm | 0.16959 | 0.16959 | 0.16959 | 0.0 | 2.10 Output | 0.00022793 | 0.00022793 | 0.00022793 | 0.0 | 0.00 Modify | 0.00082612 | 0.00082612 | 0.00082612 | 0.0 | 0.01 Other | | 0.4458 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7431 ave 7431 max 7431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43390 ave 43390 max 43390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43390 Ave neighs/atom = 374.052 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 : 1199646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1199646 -405.06744 -405.06744 95.636489 -475.49151 318.08693 444.31404 -405.06744 0 1199700 -405.06807 -405.06807 7.9518338 14.206925 19.428201 -9.7796243 -405.06807 0 1199800 -405.06808 -405.06808 0.76375636 -0.68783038 2.5416061 0.43749332 -405.06808 0 1199900 -405.06808 -405.06808 0.47839611 -1.7232242 0.22496604 2.9334465 -405.06808 0 1200000 -405.06808 -405.06808 0.0044779121 -0.063890299 -0.10885605 0.18618008 -405.06808 0 1200100 -405.06808 -405.06808 -0.010868503 -0.023597768 -0.036364432 0.02735669 -405.06808 0 1200200 -405.06808 -405.06808 0.00067787182 0.00071370012 0.0031578725 -0.0018379572 -405.06808 0 1200300 -405.06808 -405.06808 2.0383289e-05 -4.5655447e-05 -8.9183805e-05 0.00019598912 -405.06808 0 1200400 -405.06808 -405.06808 -2.9435732e-07 1.1756568e-05 -1.3495518e-05 8.5587799e-07 -405.06808 0 1200478 -405.06808 -405.06808 -1.2248453e-08 4.2353846e-09 -7.4397044e-09 -3.3541039e-08 -405.06808 0 Loop time of 17.186 on 1 procs for 832 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.067441056 -405.068083225 -405.068083225 Force two-norm initial, final = 0.630424 3.2899e-11 Force max component initial, final = 0.405915 2.86309e-11 Final line search alpha, max atom move = 1 2.86309e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.191 | 15.191 | 15.191 | 0.0 | 88.39 Neigh | 0.39561 | 0.39561 | 0.39561 | 0.0 | 2.30 Comm | 0.36524 | 0.36524 | 0.36524 | 0.0 | 2.13 Output | 0.00038671 | 0.00038671 | 0.00038671 | 0.0 | 0.00 Modify | 0.02224 | 0.02224 | 0.02224 | 0.0 | 0.13 Other | | 1.212 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7421 ave 7421 max 7421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43398 ave 43398 max 43398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43398 Ave neighs/atom = 374.121 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 : 1200478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1200478 -405.03152 -405.03152 68.601854 -339.50516 227.1869 318.12382 -405.03152 0 1200500 -405.03182 -405.03182 -25.699969 -52.89487 3.0920752 -27.297112 -405.03182 0 1200600 -405.03185 -405.03185 -3.0233685 -0.078347688 2.8698814 -11.861639 -405.03185 0 1200700 -405.03186 -405.03186 -1.0037124 -1.8367562 1.4066268 -2.5810076 -405.03186 0 1200800 -405.03186 -405.03186 0.61566006 0.54095294 0.36754736 0.93847987 -405.03186 0 1200900 -405.03186 -405.03186 -0.055110091 -0.0044024416 -0.066627407 -0.094300423 -405.03186 0 1201000 -405.03186 -405.03186 0.029396732 0.030450085 0.022184077 0.035556033 -405.03186 0 1201100 -405.03186 -405.03186 0.0040843724 0.0059864607 0.0059112154 0.00035544112 -405.03186 0 1201200 -405.03186 -405.03186 5.3010661e-07 -0.00014909668 7.4651144e-05 7.6035858e-05 -405.03186 0 1201244 -405.03186 -405.03186 6.6482517e-08 5.566189e-08 8.6070509e-08 5.7715152e-08 -405.03186 0 Loop time of 15.933 on 1 procs for 766 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.031515499 -405.031856852 -405.031856852 Force two-norm initial, final = 0.451226 2.4537e-10 Force max component initial, final = 0.289848 7.34781e-11 Final line search alpha, max atom move = 1 7.34781e-11 Iterations, force evaluations = 766 1532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.986 | 13.986 | 13.986 | 0.0 | 87.78 Neigh | 0.48142 | 0.48142 | 0.48142 | 0.0 | 3.02 Comm | 0.41712 | 0.41712 | 0.41712 | 0.0 | 2.62 Output | 0.00039577 | 0.00039577 | 0.00039577 | 0.0 | 0.00 Modify | 0.0017686 | 0.0017686 | 0.0017686 | 0.0 | 0.01 Other | | 1.046 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43410 ave 43410 max 43410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43410 Ave neighs/atom = 374.224 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 : 1201244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1201244 -405.01151 -405.01151 59.132223 -158.67732 130.31288 205.76111 -405.01151 0 1201300 -405.01163 -405.01163 6.512028 8.6567818 2.3578934 8.5214088 -405.01163 0 1201400 -405.01163 -405.01163 -0.4068864 -0.87921767 -1.6336943 1.2922528 -405.01163 0 1201500 -405.01163 -405.01163 0.60478529 1.0150178 1.3935606 -0.59422253 -405.01163 0 1201600 -405.01163 -405.01163 -0.0076597168 -0.11342589 0.095794239 -0.0053474967 -405.01163 0 1201700 -405.01163 -405.01163 -0.011302825 -0.0079620886 -0.010369526 -0.015576861 -405.01163 0 1201800 -405.01163 -405.01163 -0.017758543 0.0044387754 -0.016969668 -0.040744738 -405.01163 0 1201900 -405.01163 -405.01163 -0.0040688867 -0.0015774772 -0.0017516108 -0.0088775719 -405.01163 0 1202000 -405.01163 -405.01163 -0.0012820707 -0.00094503914 -0.00094900521 -0.0019521677 -405.01163 0 1202058 -405.01163 -405.01163 -1.3606446e-08 -9.3549145e-07 7.3404423e-07 1.6062789e-07 -405.01163 0 Loop time of 16.6063 on 1 procs for 814 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.011510485 -405.011631783 -405.011631783 Force two-norm initial, final = 0.253673 1.03448e-09 Force max component initial, final = 0.175675 7.98802e-10 Final line search alpha, max atom move = 1 7.98802e-10 Iterations, force evaluations = 814 1628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.079 | 15.079 | 15.079 | 0.0 | 90.80 Neigh | 0.19726 | 0.19726 | 0.19726 | 0.0 | 1.19 Comm | 0.32036 | 0.32036 | 0.32036 | 0.0 | 1.93 Output | 0.00042415 | 0.00042415 | 0.00042415 | 0.0 | 0.00 Modify | 0.0018568 | 0.0018568 | 0.0018568 | 0.0 | 0.01 Other | | 1.007 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43398 ave 43398 max 43398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43398 Ave neighs/atom = 374.121 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1202058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202058 -405.0088 -405.0088 10.619447 -12.338741 9.5036573 34.693426 -405.0088 0 1202100 -405.00881 -405.00881 -1.4462358 2.3657851 -5.0380133 -1.6664791 -405.00881 0 1202200 -405.00881 -405.00881 -2.0199929 -2.9201921 -1.7302714 -1.4095153 -405.00881 0 1202300 -405.00881 -405.00881 -0.48394054 -0.0684339 0.93529572 -2.3186834 -405.00881 0 1202400 -405.00881 -405.00881 0.097648466 0.11281521 0.10495392 0.075176269 -405.00881 0 1202500 -405.00881 -405.00881 0.022921173 0.032989298 -0.002099102 0.037873323 -405.00881 0 1202600 -405.00881 -405.00881 -3.5814693e-05 -0.00066623238 0.00018381551 0.00037497279 -405.00881 0 1202700 -405.00881 -405.00881 -0.00014683881 -8.4141672e-06 -0.00026488088 -0.00016722137 -405.00881 0 1202800 -405.00881 -405.00881 1.3740318e-08 -3.2769602e-07 2.7552818e-07 9.3388793e-08 -405.00881 0 1202900 -405.00881 -405.00881 -2.2097116e-09 -1.4038387e-08 1.5978302e-09 5.8114223e-09 -405.00881 0 1202921 -405.00881 -405.00881 -8.7390058e-09 -3.0100662e-09 -7.2756836e-09 -1.5931268e-08 -405.00881 0 Loop time of 17.4243 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 = -405.008801116 -405.008812 -405.008812 Force two-norm initial, final = 0.0356547 1.63869e-11 Force max component initial, final = 0.029622 1.36024e-11 Final line search alpha, max atom move = 1 1.36024e-11 Iterations, force evaluations = 863 1726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.76 | 15.76 | 15.76 | 0.0 | 90.45 Neigh | 0.095672 | 0.095672 | 0.095672 | 0.0 | 0.55 Comm | 0.33842 | 0.33842 | 0.33842 | 0.0 | 1.94 Output | 0.00043297 | 0.00043297 | 0.00043297 | 0.0 | 0.00 Modify | 0.022325 | 0.022325 | 0.022325 | 0.0 | 0.13 Other | | 1.208 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 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 : 1202921 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1202921 -405.02363 -405.02363 -47.765565 108.49125 -104.68031 -147.10764 -405.02363 0 1203000 -405.02371 -405.02371 0.028289756 5.6048101 -5.1445852 -0.37535572 -405.02371 0 1203100 -405.02371 -405.02371 0.20567387 0.45825882 0.62605474 -0.46729196 -405.02371 0 1203200 -405.02371 -405.02371 -0.42097326 -0.73837384 -0.30268875 -0.22185719 -405.02371 0 1203300 -405.02371 -405.02371 -0.38442297 -0.39509442 -0.47721344 -0.28096106 -405.02371 0 1203400 -405.02371 -405.02371 -0.076238219 -0.096361807 0.036117875 -0.16847072 -405.02371 0 1203500 -405.02371 -405.02371 -0.0023585142 -0.0018316737 -0.0086253722 0.0033815035 -405.02371 0 1203558 -405.02371 -405.02371 0.00045300543 -3.9862802e-05 0.00013258579 0.0012662933 -405.02371 0 Loop time of 13.0547 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 = -405.023634666 -405.023708341 -405.023708341 Force two-norm initial, final = 0.184638 1.21078e-06 Force max component initial, final = 0.125605 1.08121e-06 Final line search alpha, max atom move = 1 1.08121e-06 Iterations, force evaluations = 637 1274 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.754 | 11.754 | 11.754 | 0.0 | 90.04 Neigh | 0.17263 | 0.17263 | 0.17263 | 0.0 | 1.32 Comm | 0.32962 | 0.32962 | 0.32962 | 0.0 | 2.52 Output | 0.020724 | 0.020724 | 0.020724 | 0.0 | 0.16 Modify | 0.021843 | 0.021843 | 0.021843 | 0.0 | 0.17 Other | | 0.7557 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43416 ave 43416 max 43416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43416 Ave neighs/atom = 374.276 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 : 1203558 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203558 -405.05484 -405.05484 -66.820737 283.18317 -202.61701 -281.02837 -405.05484 0 1203600 -405.0551 -405.0551 3.6368264 0.65059919 2.9959098 7.2639703 -405.0551 0 1203700 -405.05511 -405.05511 2.4871539 1.542324 1.6391104 4.2800274 -405.05511 0 1203800 -405.05511 -405.05511 0.50767768 -0.45091887 1.1325762 0.84137571 -405.05511 0 1203900 -405.05511 -405.05511 -0.017551446 -0.10478953 0.045406465 0.0067287275 -405.05511 0 1203977 -405.05511 -405.05511 -0.02757429 0.054212976 -0.051586665 -0.085349181 -405.05511 0 Loop time of 8.60448 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 = -405.054838709 -405.055111471 -405.055111471 Force two-norm initial, final = 0.390423 0.000116632 Force max component initial, final = 0.241781 7.28738e-05 Final line search alpha, max atom move = 1 7.28738e-05 Iterations, force evaluations = 419 838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6527 | 7.6527 | 7.6527 | 0.0 | 88.94 Neigh | 0.26777 | 0.26777 | 0.26777 | 0.0 | 3.11 Comm | 0.23717 | 0.23717 | 0.23717 | 0.0 | 2.76 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.00 Modify | 0.00098634 | 0.00098634 | 0.00098634 | 0.0 | 0.01 Other | | 0.4457 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7440 ave 7440 max 7440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43436 ave 43436 max 43436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43436 Ave neighs/atom = 374.448 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 : 1203977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1203977 -405.09961 -405.09961 -80.153937 442.56642 -280.81759 -402.21064 -405.09961 0 1204000 -405.10011 -405.10011 24.475187 19.526352 48.463076 5.4361336 -405.10011 0 1204100 -405.10016 -405.10016 -6.3857663 -1.9340158 -3.7151891 -13.508094 -405.10016 0 1204200 -405.10017 -405.10017 0.11824952 -0.77086154 -1.9732646 3.0988747 -405.10017 0 1204300 -405.10017 -405.10017 -0.56779758 -1.9364849 -0.89044347 1.1235356 -405.10017 0 1204400 -405.10017 -405.10017 -0.0083928345 0.25299667 0.1588601 -0.43703527 -405.10017 0 1204500 -405.10017 -405.10017 -0.04439527 -0.006575613 -0.029756222 -0.096853976 -405.10017 0 1204600 -405.10017 -405.10017 -1.7558207e-06 0.00011095319 -0.00014787203 3.165138e-05 -405.10017 0 1204700 -405.10017 -405.10017 -9.1024755e-07 -4.4177815e-07 -4.4662677e-07 -1.8423377e-06 -405.10017 0 1204800 -405.10017 -405.10017 9.0687526e-09 2.7666031e-08 1.4083092e-08 -1.4542865e-08 -405.10017 0 1204818 -405.10017 -405.10017 -3.7080316e-08 -2.1584261e-09 -6.2574239e-08 -4.6508283e-08 -405.10017 0 Loop time of 17.2392 on 1 procs for 841 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.099614422 -405.100165748 -405.100165748 Force two-norm initial, final = 0.5752 6.84232e-11 Force max component initial, final = 0.377841 5.34265e-11 Final line search alpha, max atom move = 1 5.34265e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.235 | 15.235 | 15.235 | 0.0 | 88.37 Neigh | 0.48362 | 0.48362 | 0.48362 | 0.0 | 2.81 Comm | 0.33643 | 0.33643 | 0.33643 | 0.0 | 1.95 Output | 0.00042558 | 0.00042558 | 0.00042558 | 0.0 | 0.00 Modify | 0.0019271 | 0.0019271 | 0.0019271 | 0.0 | 0.01 Other | | 1.182 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7451 ave 7451 max 7451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43484 ave 43484 max 43484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43484 Ave neighs/atom = 374.862 Neighbor list builds = 54 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1204818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1204818 -405.1536 -405.1536 -103.36779 561.54043 -394.71126 -476.93254 -405.1536 0 1204900 -405.1544 -405.1544 -6.2046917 -0.82804013 -0.73205953 -17.053975 -405.1544 0 1205000 -405.15442 -405.15442 -1.6136427 -0.15117282 -0.026191395 -4.6635639 -405.15442 0 1205100 -405.15442 -405.15442 0.098362777 2.5312005 -0.9589586 -1.2771535 -405.15442 0 1205200 -405.15442 -405.15442 -0.74999422 -1.0941459 -1.509865 0.35402821 -405.15442 0 1205300 -405.15442 -405.15442 0.45943568 0.48556496 0.56839033 0.32435175 -405.15442 0 1205400 -405.15442 -405.15442 0.0079672863 -0.0027982036 0.0034357367 0.023264326 -405.15442 0 1205500 -405.15442 -405.15442 -0.00040899 -0.0014958244 -0.00091062138 0.0011794758 -405.15442 0 1205600 -405.15442 -405.15442 -9.6073045e-08 1.6152497e-06 -1.1997401e-06 -7.0372875e-07 -405.15442 0 1205700 -405.15442 -405.15442 1.1155226e-08 5.5020056e-09 3.4537463e-08 -6.5737909e-09 -405.15442 0 1205727 -405.15442 -405.15442 -7.7391144e-10 -5.7247887e-10 -1.2910687e-08 1.1161431e-08 -405.15442 0 Loop time of 19.0857 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 = -405.153604896 -405.15441855 -405.15441855 Force two-norm initial, final = 0.726151 1.8841e-11 Force max component initial, final = 0.479385 1.1023e-11 Final line search alpha, max atom move = 1 1.1023e-11 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.679 | 16.679 | 16.679 | 0.0 | 87.39 Neigh | 0.79834 | 0.79834 | 0.79834 | 0.0 | 4.18 Comm | 0.44567 | 0.44567 | 0.44567 | 0.0 | 2.34 Output | 0.00043344 | 0.00043344 | 0.00043344 | 0.0 | 0.00 Modify | 0.0020168 | 0.0020168 | 0.0020168 | 0.0 | 0.01 Other | | 1.161 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43476 ave 43476 max 43476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43476 Ave neighs/atom = 374.793 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 : 1205727 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1205727 -405.21075 -405.21075 -99.666726 665.05665 -475.41167 -488.64516 -405.21075 0 1205800 -405.21166 -405.21166 1.9133087 -10.251596 2.858726 13.132796 -405.21166 0 1205900 -405.21168 -405.21168 -1.2546719 -1.5899984 -11.808512 9.6344945 -405.21168 0 1206000 -405.21169 -405.21169 0.16530302 3.7637568 0.56048002 -3.8283277 -405.21169 0 1206100 -405.21169 -405.21169 0.87362223 1.5659624 1.1942342 -0.13932993 -405.21169 0 1206200 -405.21169 -405.21169 -0.72148361 0.2764065 0.015029087 -2.4558864 -405.21169 0 1206300 -405.21169 -405.21169 -0.019622901 -0.39533446 0.45299282 -0.11652706 -405.21169 0 1206400 -405.21169 -405.21169 -0.28377599 -0.46520356 -0.045122728 -0.34100169 -405.21169 0 1206500 -405.21169 -405.21169 0.020782443 0.045058475 -0.0085092138 0.025798068 -405.21169 0 1206600 -405.21169 -405.21169 -0.038864728 -0.032103487 -0.048053842 -0.036436856 -405.21169 0 1206628 -405.21169 -405.21169 -0.0037902989 0.001716732 -0.00040765143 -0.012679977 -405.21169 0 Loop time of 18.9694 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 = -405.210748843 -405.211687801 -405.211687801 Force two-norm initial, final = 0.825133 1.50776e-05 Force max component initial, final = 0.567708 1.0825e-05 Final line search alpha, max atom move = 1 1.0825e-05 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.207 | 16.207 | 16.207 | 0.0 | 85.44 Neigh | 0.80117 | 0.80117 | 0.80117 | 0.0 | 4.22 Comm | 0.49372 | 0.49372 | 0.49372 | 0.0 | 2.60 Output | 0.00042558 | 0.00042558 | 0.00042558 | 0.0 | 0.00 Modify | 0.02243 | 0.02243 | 0.02243 | 0.0 | 0.12 Other | | 1.445 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43557 ave 43557 max 43557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43557 Ave neighs/atom = 375.491 Neighbor list builds = 100 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 : 1206628 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1206628 -405.26328 -405.26328 -72.16962 725.59249 -533.76002 -408.34133 -405.26328 0 1206700 -405.26409 -405.26409 -6.3095663 -8.7396073 -4.3459856 -5.8431059 -405.26409 0 1206800 -405.2641 -405.2641 -4.2596412 -6.961078 -1.8664925 -3.9513532 -405.2641 0 1206900 -405.2641 -405.2641 -1.2837512 -2.4115265 -1.6344672 0.19474003 -405.2641 0 1207000 -405.2641 -405.2641 -0.26991995 -0.29173552 -0.77379981 0.25577548 -405.2641 0 1207100 -405.2641 -405.2641 0.093927521 0.032531019 0.19954225 0.049709294 -405.2641 0 1207200 -405.2641 -405.2641 0.12886966 0.038103422 0.1502544 0.19825115 -405.2641 0 1207300 -405.2641 -405.2641 -0.076319631 -0.023059976 -0.071243562 -0.13465536 -405.2641 0 1207400 -405.2641 -405.2641 0.015085626 0.0066004001 0.023256443 0.015400035 -405.2641 0 1207500 -405.2641 -405.2641 0.0029908708 -0.0039314244 0.0039433772 0.0089606596 -405.2641 0 1207600 -405.2641 -405.2641 0.0025855955 0.00076571837 0.0085333583 -0.00154229 -405.2641 0 1207700 -405.2641 -405.2641 0.0002732508 0.0019004845 -0.0048900976 0.0038093655 -405.2641 0 1207800 -405.2641 -405.2641 1.5600026e-08 -3.8767697e-08 2.3012345e-08 6.2555432e-08 -405.2641 0 1207851 -405.2641 -405.2641 2.7816639e-09 1.5796804e-08 1.4639051e-08 -2.2090863e-08 -405.2641 0 Loop time of 24.9834 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 = -405.263276035 -405.264103971 -405.264103971 Force two-norm initial, final = 0.853788 2.81204e-11 Force max component initial, final = 0.619324 1.88573e-11 Final line search alpha, max atom move = 1 1.88573e-11 Iterations, force evaluations = 1223 2446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.268 | 22.268 | 22.268 | 0.0 | 89.13 Neigh | 0.45566 | 0.45566 | 0.45566 | 0.0 | 1.82 Comm | 0.5684 | 0.5684 | 0.5684 | 0.0 | 2.28 Output | 0.00065207 | 0.00065207 | 0.00065207 | 0.0 | 0.00 Modify | 0.0027637 | 0.0027637 | 0.0027637 | 0.0 | 0.01 Other | | 1.687 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43564 ave 43564 max 43564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43564 Ave neighs/atom = 375.552 Neighbor list builds = 57 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 : 1207851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1207851 -405.30188 -405.30188 -61.211831 731.22258 -600.68609 -314.17198 -405.30188 0 1207900 -405.30242 -405.30242 9.7770145 15.329795 4.4857908 9.5154579 -405.30242 0 1208000 -405.30243 -405.30243 -2.9521066 -2.8254899 -0.3610505 -5.6697794 -405.30243 0 1208100 -405.30244 -405.30244 -0.62080066 0.68449721 0.66642796 -3.2133272 -405.30244 0 1208200 -405.30244 -405.30244 -0.22825449 -0.29053724 -0.57930641 0.18508018 -405.30244 0 1208300 -405.30244 -405.30244 -0.17516475 0.087101943 -0.24334437 -0.36925181 -405.30244 0 1208385 -405.30244 -405.30244 -0.025217687 -0.083024552 -0.029915279 0.037286769 -405.30244 0 Loop time of 11.131 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 = -405.301878256 -405.30243616 -405.30243616 Force two-norm initial, final = 0.856305 9.03986e-05 Force max component initial, final = 0.62409 7.08289e-05 Final line search alpha, max atom move = 1 7.08289e-05 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.736 | 9.736 | 9.736 | 0.0 | 87.47 Neigh | 0.3818 | 0.3818 | 0.3818 | 0.0 | 3.43 Comm | 0.327 | 0.327 | 0.327 | 0.0 | 2.94 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.00 Modify | 0.0012283 | 0.0012283 | 0.0012283 | 0.0 | 0.01 Other | | 0.6847 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7406 ave 7406 max 7406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43556 ave 43556 max 43556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43556 Ave neighs/atom = 375.483 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 : 1208385 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1208385 -405.31702 -405.31702 -35.914963 652.44931 -630.09842 -130.09578 -405.31702 0 1208400 -405.31728 -405.31728 -9.3705832 -8.3325926 -17.223233 -2.5559238 -405.31728 0 1208500 -405.31729 -405.31729 -3.3761225 2.0555343 -0.65401732 -11.529884 -405.31729 0 1208600 -405.31729 -405.31729 -1.2341529 -1.1858113 -0.066612592 -2.4500347 -405.31729 0 1208700 -405.31729 -405.31729 -0.056195724 0.057475919 -0.40426984 0.17820675 -405.31729 0 1208800 -405.31729 -405.31729 0.057486237 0.017479993 0.18139609 -0.026417371 -405.31729 0 1208900 -405.31729 -405.31729 -0.066170448 0.033193111 -0.1254491 -0.10625535 -405.31729 0 1209000 -405.31729 -405.31729 -0.02050064 0.0020950628 -0.010510975 -0.053086007 -405.31729 0 1209100 -405.31729 -405.31729 -0.04609362 -0.00089829989 -0.0329201 -0.10446246 -405.31729 0 1209161 -405.31729 -405.31729 0.0086780369 0.010220012 0.01011648 0.0056976184 -405.31729 0 Loop time of 15.6579 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 = -405.317024214 -405.31729078 -405.31729078 Force two-norm initial, final = 0.783178 1.69524e-05 Force max component initial, final = 0.556833 8.71884e-06 Final line search alpha, max atom move = 1 8.71884e-06 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.071 | 14.071 | 14.071 | 0.0 | 89.86 Neigh | 0.13269 | 0.13269 | 0.13269 | 0.0 | 0.85 Comm | 0.28604 | 0.28604 | 0.28604 | 0.0 | 1.83 Output | 0.00039124 | 0.00039124 | 0.00039124 | 0.0 | 0.00 Modify | 0.022135 | 0.022135 | 0.022135 | 0.0 | 0.14 Other | | 1.146 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7406 ave 7406 max 7406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43596 ave 43596 max 43596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43596 Ave neighs/atom = 375.828 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 : 1209161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209161 -405.3005 -405.3005 28.437519 574.08379 -632.75195 143.98071 -405.3005 0 1209200 -405.30076 -405.30076 3.2621727 11.877871 -5.0371789 2.9458261 -405.30076 0 1209300 -405.30077 -405.30077 -3.010193 -6.8543566 -3.7884634 1.612241 -405.30077 0 1209400 -405.30077 -405.30077 -0.10433647 -0.1757788 0.055142612 -0.19237321 -405.30077 0 1209500 -405.30077 -405.30077 0.098471394 -0.34669307 0.27391957 0.36818768 -405.30077 0 1209600 -405.30077 -405.30077 -0.035193723 -0.023858009 -0.048786536 -0.032936625 -405.30077 0 1209700 -405.30077 -405.30077 1.2205349e-05 9.4957626e-05 6.3739675e-05 -0.00012208126 -405.30077 0 1209800 -405.30077 -405.30077 5.9279977e-09 1.1501783e-07 -1.4494818e-07 4.771435e-08 -405.30077 0 1209850 -405.30077 -405.30077 -2.2428226e-08 -2.5858791e-08 -3.2932658e-08 -8.4932292e-09 -405.30077 0 Loop time of 14.2227 on 1 procs for 689 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.300495717 -405.300772369 -405.300772369 Force two-norm initial, final = 0.740978 5.28662e-11 Force max component initial, final = 0.540008 2.81171e-11 Final line search alpha, max atom move = 1 2.81171e-11 Iterations, force evaluations = 689 1381 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.917 | 12.917 | 12.917 | 0.0 | 90.82 Neigh | 0.27696 | 0.27696 | 0.27696 | 0.0 | 1.95 Comm | 0.32557 | 0.32557 | 0.32557 | 0.0 | 2.29 Output | 0.00034595 | 0.00034595 | 0.00034595 | 0.0 | 0.00 Modify | 0.0015976 | 0.0015976 | 0.0015976 | 0.0 | 0.01 Other | | 0.7016 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7387 ave 7387 max 7387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43572 ave 43572 max 43572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43572 Ave neighs/atom = 375.621 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 : 1209850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1209850 -405.24666 -405.24666 97.454537 446.86133 -611.1728 456.67508 -405.24666 0 1209900 -405.24748 -405.24748 -21.729029 -3.3715866 -25.733182 -36.082319 -405.24748 0 1210000 -405.24751 -405.24751 -5.018837 -7.1859451 -7.3849657 -0.48560031 -405.24751 0 1210100 -405.24751 -405.24751 0.77079192 1.9631791 1.405711 -1.0565143 -405.24751 0 1210200 -405.24751 -405.24751 1.4729162 2.0905313 2.9162733 -0.58805607 -405.24751 0 1210300 -405.24751 -405.24751 0.20960616 0.18004528 0.19643009 0.25234309 -405.24751 0 1210400 -405.24751 -405.24751 0.12875337 0.46590257 -0.15904622 0.079403746 -405.24751 0 1210406 -405.24751 -405.24751 0.02434966 0.034428618 0.015457903 0.02316246 -405.24751 0 Loop time of 12.1397 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 = -405.246663141 -405.247508798 -405.247508798 Force two-norm initial, final = 0.767094 7.14677e-05 Force max component initial, final = 0.521542 2.93749e-05 Final line search alpha, max atom move = 1 2.93749e-05 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9207 | 9.9207 | 9.9207 | 0.0 | 81.72 Neigh | 0.92245 | 0.92245 | 0.92245 | 0.0 | 7.60 Comm | 0.36741 | 0.36741 | 0.36741 | 0.0 | 3.03 Output | 0.00029945 | 0.00029945 | 0.00029945 | 0.0 | 0.00 Modify | 0.021577 | 0.021577 | 0.021577 | 0.0 | 0.18 Other | | 0.9072 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7387 ave 7387 max 7387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43568 ave 43568 max 43568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43568 Ave neighs/atom = 375.586 Neighbor list builds = 116 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1210406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1210406 -405.15388 -405.15388 152.43784 256.2349 -570.55019 771.62882 -405.15388 0 1210500 -405.15606 -405.15606 1.3286555 7.4407503 9.8445203 -13.299304 -405.15606 0 1210600 -405.15611 -405.15611 -6.1157205 -12.071678 -3.4013353 -2.8741481 -405.15611 0 1210700 -405.15611 -405.15611 2.9640387 0.88841076 3.256866 4.7468393 -405.15611 0 1210800 -405.15611 -405.15611 3.3022866 0.91132788 5.4958203 3.4997116 -405.15611 0 1210900 -405.15611 -405.15611 -0.62285228 -0.97923269 -2.2268197 1.3374956 -405.15611 0 1211000 -405.15611 -405.15611 -0.0057076936 -0.077758884 0.066692512 -0.006056709 -405.15611 0 1211100 -405.15611 -405.15611 -0.00025827371 -0.022273837 0.0023936615 0.019105354 -405.15611 0 1211200 -405.15611 -405.15611 2.974379e-05 0.00016506749 -0.00012460855 4.8772431e-05 -405.15611 0 1211300 -405.15611 -405.15611 2.841383e-07 1.1274261e-06 -6.892402e-07 4.1422904e-07 -405.15611 0 1211400 -405.15611 -405.15611 5.0456935e-09 5.0466628e-09 -1.5343394e-08 2.5433812e-08 -405.15611 0 1211412 -405.15611 -405.15611 1.7394917e-08 1.919638e-08 1.308629e-08 1.990208e-08 -405.15611 0 Loop time of 21.4986 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 = -405.1538833 -405.156109199 -405.156109199 Force two-norm initial, final = 0.880055 3.78004e-11 Force max component initial, final = 0.658513 1.69819e-11 Final line search alpha, max atom move = 1 1.69819e-11 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.583 | 18.583 | 18.583 | 0.0 | 86.44 Neigh | 1.0199 | 1.0199 | 1.0199 | 0.0 | 4.74 Comm | 0.45744 | 0.45744 | 0.45744 | 0.0 | 2.13 Output | 0.0004909 | 0.0004909 | 0.0004909 | 0.0 | 0.00 Modify | 0.0023296 | 0.0023296 | 0.0023296 | 0.0 | 0.01 Other | | 1.436 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7395 ave 7395 max 7395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43524 ave 43524 max 43524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43524 Ave neighs/atom = 375.207 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 : 1211412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1211412 -405.02587 -405.02587 220.64352 69.686537 -510.16458 1102.4086 -405.02587 0 1211500 -405.02988 -405.02988 -14.945813 -28.00623 -10.426714 -6.4044962 -405.02988 0 1211600 -405.02995 -405.02995 -0.70957935 -6.2029188 5.8528177 -1.7786369 -405.02995 0 1211700 -405.02996 -405.02996 -4.0644729 1.406419 -6.8609592 -6.7388786 -405.02996 0 1211800 -405.02996 -405.02996 -2.3927817 -1.3367969 -4.8916749 -0.94987316 -405.02996 0 1211900 -405.02996 -405.02996 -0.057179719 0.51234969 -1.0918675 0.40797863 -405.02996 0 1212000 -405.02996 -405.02996 0.40679916 0.60873521 0.3430972 0.26856509 -405.02996 0 1212100 -405.02996 -405.02996 -0.21326739 -0.095867058 -0.23873846 -0.30519667 -405.02996 0 1212200 -405.02996 -405.02996 -0.0080133775 0.027333495 0.011449434 -0.062823061 -405.02996 0 1212267 -405.02996 -405.02996 -0.0051886442 -0.0068904138 -0.0013961536 -0.0072793654 -405.02996 0 Loop time of 18.4542 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 = -405.025873405 -405.029961924 -405.029961924 Force two-norm initial, final = 1.08985 9.39696e-06 Force max component initial, final = 0.940931 6.21177e-06 Final line search alpha, max atom move = 1 6.21177e-06 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.584 | 15.584 | 15.584 | 0.0 | 84.45 Neigh | 1.2292 | 1.2292 | 1.2292 | 0.0 | 6.66 Comm | 0.52266 | 0.52266 | 0.52266 | 0.0 | 2.83 Output | 0.00037813 | 0.00037813 | 0.00037813 | 0.0 | 0.00 Modify | 0.0019288 | 0.0019288 | 0.0019288 | 0.0 | 0.01 Other | | 1.116 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7394 ave 7394 max 7394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43510 ave 43510 max 43510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43510 Ave neighs/atom = 375.086 Neighbor list builds = 142 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1212267 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1212267 -404.86998 -404.86998 298.66978 -94.152781 -429.6644 1419.8265 -404.86998 0 1212300 -404.87579 -404.87579 -73.545868 -240.75414 -33.591645 53.708183 -404.87579 0 1212400 -404.87618 -404.87618 -2.8899832 16.444972 9.3510333 -34.465954 -404.87618 0 1212500 -404.8762 -404.8762 7.6290484 6.4117248 7.5146086 8.9608119 -404.8762 0 1212600 -404.8762 -404.8762 -4.5186642 -4.2133583 -7.6535748 -1.6890595 -404.8762 0 1212700 -404.8762 -404.8762 -0.62833327 0.19139972 0.3147797 -2.3911792 -404.8762 0 1212800 -404.8762 -404.8762 0.12886795 0.53639766 0.12394856 -0.27374238 -404.8762 0 1212900 -404.8762 -404.8762 0.23269976 0.33269311 0.30639653 0.059009632 -404.8762 0 1213000 -404.8762 -404.8762 0.01169863 0.011350182 0.020893087 0.0028526224 -404.8762 0 1213100 -404.8762 -404.8762 -0.01998333 -0.012816789 -0.015249939 -0.031883261 -404.8762 0 1213200 -404.8762 -404.8762 0.00052552543 0.00062406255 0.00084047883 0.00011203492 -404.8762 0 1213300 -404.8762 -404.8762 -0.00097510837 -0.00049874109 -0.00027727672 -0.0021493073 -404.8762 0 1213400 -404.8762 -404.8762 2.433846e-07 4.0908573e-07 1.6580044e-07 1.5526762e-07 -404.8762 0 1213484 -404.8762 -404.8762 -5.8736647e-09 -4.2654405e-09 -9.5905409e-09 -3.7650126e-09 -404.8762 0 Loop time of 25.4382 on 1 procs for 1217 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.869975765 -404.876201293 -404.876201293 Force two-norm initial, final = 1.33335 1.15206e-11 Force max component initial, final = 1.21208 8.19043e-12 Final line search alpha, max atom move = 1 8.19043e-12 Iterations, force evaluations = 1217 2434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.192 | 22.192 | 22.192 | 0.0 | 87.24 Neigh | 0.99233 | 0.99233 | 0.99233 | 0.0 | 3.90 Comm | 0.59371 | 0.59371 | 0.59371 | 0.0 | 2.33 Output | 0.02102 | 0.02102 | 0.02102 | 0.0 | 0.08 Modify | 0.0028164 | 0.0028164 | 0.0028164 | 0.0 | 0.01 Other | | 1.637 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7384 ave 7384 max 7384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43494 ave 43494 max 43494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43494 Ave neighs/atom = 374.948 Neighbor list builds = 112 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1213484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1213484 -404.69629 -404.69629 343.80682 -261.02009 -364.33969 1656.7802 -404.69629 0 1213500 -404.70294 -404.70294 40.844427 -47.580113 185.46003 -15.346637 -404.70294 0 1213600 -404.70401 -404.70401 -10.289254 -8.1510535 11.579395 -34.296104 -404.70401 0 1213700 -404.70405 -404.70405 11.768569 -6.6233647 26.21923 15.709842 -404.70405 0 1213800 -404.70406 -404.70406 2.2084622 2.9190795 5.052347 -1.34604 -404.70406 0 1213900 -404.70406 -404.70406 0.47161728 2.0049002 0.37578536 -0.96583372 -404.70406 0 1214000 -404.70406 -404.70406 0.24901751 0.63204413 0.57857837 -0.46356999 -404.70406 0 1214100 -404.70406 -404.70406 0.13488624 -0.044539011 -0.2073205 0.65651824 -404.70406 0 1214200 -404.70406 -404.70406 -0.19622255 -0.22175367 0.15818144 -0.52509541 -404.70406 0 1214300 -404.70406 -404.70406 -0.075825911 -0.12732872 -0.003985604 -0.096163407 -404.70406 0 1214400 -404.70406 -404.70406 -0.015121967 -0.061510377 0.0086427566 0.0075017184 -404.70406 0 1214500 -404.70406 -404.70406 -0.021519712 0.0022424736 -0.051092544 -0.015709064 -404.70406 0 1214600 -404.70406 -404.70406 0.0016429203 0.0017471414 0.0014615657 0.0017200537 -404.70406 0 1214690 -404.70406 -404.70406 -6.7508784e-08 -8.8135893e-08 -8.8717827e-08 -2.5672633e-08 -404.70406 0 Loop time of 25.8456 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 = -404.69629162 -404.704061003 -404.704061003 Force two-norm initial, final = 1.53739 1.70066e-10 Force max component initial, final = 1.41473 7.57827e-11 Final line search alpha, max atom move = 1 7.57827e-11 Iterations, force evaluations = 1206 2412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.21 | 22.21 | 22.21 | 0.0 | 85.94 Neigh | 1.4329 | 1.4329 | 1.4329 | 0.0 | 5.54 Comm | 0.69005 | 0.69005 | 0.69005 | 0.0 | 2.67 Output | 0.00059819 | 0.00059819 | 0.00059819 | 0.0 | 0.00 Modify | 0.002784 | 0.002784 | 0.002784 | 0.0 | 0.01 Other | | 1.509 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7384 ave 7384 max 7384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43446 ave 43446 max 43446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43446 Ave neighs/atom = 374.534 Neighbor list builds = 175 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 : 1214690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1214690 -404.51459 -404.51459 385.81877 -364.57276 -279.46776 1801.4968 -404.51459 0 1214700 -404.52138 -404.52138 -67.215188 -127.69234 -12.200493 -61.752731 -404.52138 0 1214800 -404.52328 -404.52328 26.901538 2.0097976 -6.7650871 85.459903 -404.52328 0 1214900 -404.52331 -404.52331 -10.831993 -14.495325 -18.292858 0.2922032 -404.52331 0 1215000 -404.52331 -404.52331 -0.22923055 1.7216447 0.046222336 -2.4555587 -404.52331 0 1215100 -404.52331 -404.52331 -0.15178256 1.9369865 1.3881499 -3.7804841 -404.52331 0 1215200 -404.52331 -404.52331 -0.80214428 -0.14714641 -1.2454203 -1.0138661 -404.52331 0 1215300 -404.52331 -404.52331 -0.28186043 0.39799774 -0.19203171 -1.0515473 -404.52331 0 1215400 -404.52331 -404.52331 -0.2052617 0.36123468 -0.14453148 -0.8324883 -404.52331 0 1215500 -404.52331 -404.52331 -0.24487683 -0.7537214 -0.32635093 0.34544184 -404.52331 0 1215600 -404.52331 -404.52331 0.0024973984 -0.0079448558 0.0073523339 0.008084717 -404.52331 0 1215700 -404.52331 -404.52331 0.00023931857 0.00020290264 0.00030401177 0.00021104129 -404.52331 0 1215724 -404.52331 -404.52331 -1.0392851e-06 -1.1448983e-05 6.2551314e-06 2.0759961e-06 -404.52331 0 Loop time of 21.8969 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 = -404.514587538 -404.523311051 -404.523311051 Force two-norm initial, final = 1.66304 1.4688e-08 Force max component initial, final = 1.53873 9.78428e-09 Final line search alpha, max atom move = 1 9.78428e-09 Iterations, force evaluations = 1034 2068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.816 | 18.816 | 18.816 | 0.0 | 85.93 Neigh | 1.0967 | 1.0967 | 1.0967 | 0.0 | 5.01 Comm | 0.70327 | 0.70327 | 0.70327 | 0.0 | 3.21 Output | 0.00053787 | 0.00053787 | 0.00053787 | 0.0 | 0.00 Modify | 0.002332 | 0.002332 | 0.002332 | 0.0 | 0.01 Other | | 1.278 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7393 ave 7393 max 7393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43391 ave 43391 max 43391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43391 Ave neighs/atom = 374.06 Neighbor list builds = 132 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 : 1215724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1215724 -404.33388 -404.33388 367.77246 -480.33715 -224.28595 1807.9405 -404.33388 0 1215800 -404.34244 -404.34244 8.3597182 -23.564264 28.560645 20.082774 -404.34244 0 1215900 -404.34252 -404.34252 2.0143575 4.7289932 -0.128106 1.4421854 -404.34252 0 1216000 -404.34252 -404.34252 -0.61538719 -1.5379701 0.074936747 -0.38312818 -404.34252 0 1216100 -404.34252 -404.34252 0.034369749 0.36146628 -0.4029304 0.14457337 -404.34252 0 1216200 -404.34252 -404.34252 -0.11665714 -0.30435224 -0.90918682 0.86356763 -404.34252 0 1216300 -404.34252 -404.34252 -0.10898512 0.058962106 0.065119095 -0.45103655 -404.34252 0 1216400 -404.34252 -404.34252 -0.072349625 0.013153053 0.023131822 -0.25333375 -404.34252 0 1216430 -404.34252 -404.34252 0.13902829 0.19168226 0.19707013 0.028332471 -404.34252 0 Loop time of 15.1005 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 = -404.333877211 -404.342521344 -404.342521344 Force two-norm initial, final = 1.68442 0.000236801 Force max component initial, final = 1.54473 0.000168433 Final line search alpha, max atom move = 1 0.000168433 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.737 | 12.737 | 12.737 | 0.0 | 84.35 Neigh | 0.88785 | 0.88785 | 0.88785 | 0.0 | 5.88 Comm | 0.46974 | 0.46974 | 0.46974 | 0.0 | 3.11 Output | 0.00033975 | 0.00033975 | 0.00033975 | 0.0 | 0.00 Modify | 0.001581 | 0.001581 | 0.001581 | 0.0 | 0.01 Other | | 1.004 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7393 ave 7393 max 7393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43347 ave 43347 max 43347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43347 Ave neighs/atom = 373.681 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 : 1216430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1216430 -404.16137 -404.16137 367.96004 -506.68646 -164.99714 1775.5637 -404.16137 0 1216500 -404.1692 -404.1692 -35.528047 -43.571635 5.8300656 -68.842571 -404.1692 0 1216600 -404.16938 -404.16938 1.9233043 0.9802481 6.7599092 -1.9702445 -404.16938 0 1216700 -404.16939 -404.16939 0.61634037 -2.314759 3.1497736 1.0140065 -404.16939 0 1216800 -404.16939 -404.16939 -0.34935263 -0.42397 -0.26386634 -0.36022154 -404.16939 0 1216900 -404.16939 -404.16939 0.37834892 0.40934254 0.43690551 0.2887987 -404.16939 0 1217000 -404.16939 -404.16939 0.45738682 0.60479031 0.6000733 0.16729685 -404.16939 0 1217100 -404.16939 -404.16939 0.39153388 0.51931979 0.53968494 0.11559693 -404.16939 0 1217200 -404.16939 -404.16939 -0.0035151584 -0.02452964 -0.026250211 0.040234376 -404.16939 0 1217300 -404.16939 -404.16939 -0.13879771 -0.11874323 -0.11694614 -0.18070375 -404.16939 0 1217400 -404.16939 -404.16939 -0.023445422 -0.027701255 -0.028012037 -0.014622974 -404.16939 0 1217500 -404.16939 -404.16939 0.37585874 0.068466513 0.034709495 1.0244002 -404.16939 0 1217600 -404.16939 -404.16939 -0.14132053 0.054567116 0.071120839 -0.54964954 -404.16939 0 1217700 -404.16939 -404.16939 -0.12204591 0.012964588 0.023929802 -0.40303212 -404.16939 0 1217800 -404.16939 -404.16939 -0.030203947 0.01492573 0.018558467 -0.12409604 -404.16939 0 1217900 -404.16939 -404.16939 -0.12042871 -0.032582227 -0.40102572 0.07232182 -404.16939 0 1218000 -404.16939 -404.16939 -0.01316119 -0.013879281 -0.012518919 -0.01308537 -404.16939 0 1218100 -404.16939 -404.16939 -0.00029326967 -0.00053378313 -0.00021175482 -0.00013427107 -404.16939 0 1218200 -404.16939 -404.16939 -1.0369992e-06 -5.6142603e-07 -1.4787041e-07 -2.4017011e-06 -404.16939 0 1218300 -404.16939 -404.16939 2.1098383e-09 7.384079e-09 1.2233907e-08 -1.3288471e-08 -404.16939 0 1218351 -404.16939 -404.16939 1.0575086e-08 7.8132792e-09 1.06677e-08 1.3244278e-08 -404.16939 0 Loop time of 39.0954 on 1 procs for 1921 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.161373771 -404.169387315 -404.169387315 Force two-norm initial, final = 1.65491 1.61056e-11 Force max component initial, final = 1.51758 1.13178e-11 Final line search alpha, max atom move = 1 1.13178e-11 Iterations, force evaluations = 1921 3842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.92 | 34.92 | 34.92 | 0.0 | 89.32 Neigh | 0.7333 | 0.7333 | 0.7333 | 0.0 | 1.88 Comm | 0.75037 | 0.75037 | 0.75037 | 0.0 | 1.92 Output | 0.00094414 | 0.00094414 | 0.00094414 | 0.0 | 0.00 Modify | 0.024701 | 0.024701 | 0.024701 | 0.0 | 0.06 Other | | 2.666 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7393 ave 7393 max 7393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43326 ave 43326 max 43326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43326 Ave neighs/atom = 373.5 Neighbor list builds = 88 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1218351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1218351 -404.19226 -404.19226 -51.089866 -2.6425464 85.130642 -235.75769 -404.19226 0 1218400 -404.19239 -404.19239 2.5334798 2.1562438 2.2046427 3.2395529 -404.19239 0 1218500 -404.19239 -404.19239 4.5979193 9.6722361 3.4322683 0.68925356 -404.19239 0 1218600 -404.19239 -404.19239 0.26128134 -1.206363 1.157156 0.83305095 -404.19239 0 1218700 -404.1924 -404.1924 1.9167768 -1.8910224 -7.2900647 14.931418 -404.1924 0 1218800 -404.1924 -404.1924 0.99559859 1.2986891 0.70906376 0.97904293 -404.1924 0 1218900 -404.1924 -404.1924 -0.21445015 0.075363486 0.10941485 -0.82812879 -404.1924 0 1219000 -404.1924 -404.1924 -0.2301464 0.02086876 0.071722515 -0.78303047 -404.1924 0 1219100 -404.1924 -404.1924 0.027060467 0.093841773 0.096685047 -0.10934542 -404.1924 0 1219200 -404.1924 -404.1924 -0.052497513 -0.020198016 -0.019372464 -0.11792206 -404.1924 0 1219205 -404.1924 -404.1924 0.021247411 0.029809294 0.03179092 0.0021420194 -404.1924 0 Loop time of 17.3133 on 1 procs for 854 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.192256019 -404.192395991 -404.192395991 Force two-norm initial, final = 0.222754 3.86337e-05 Force max component initial, final = 0.201572 2.71791e-05 Final line search alpha, max atom move = 1 2.71791e-05 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.462 | 15.462 | 15.462 | 0.0 | 89.31 Neigh | 0.30252 | 0.30252 | 0.30252 | 0.0 | 1.75 Comm | 0.45302 | 0.45302 | 0.45302 | 0.0 | 2.62 Output | 0.0004878 | 0.0004878 | 0.0004878 | 0.0 | 0.00 Modify | 0.022326 | 0.022326 | 0.022326 | 0.0 | 0.13 Other | | 1.073 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7393 ave 7393 max 7393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43326 ave 43326 max 43326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43326 Ave neighs/atom = 373.5 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 : 1219205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1219205 -404.02813 -404.02813 328.39505 -529.57086 -114.61887 1629.3749 -404.02813 0 1219300 -404.0347 -404.0347 21.506687 39.509564 50.84556 -25.835063 -404.0347 0 1219400 -404.03477 -404.03477 27.111785 29.339485 39.933045 12.062826 -404.03477 0 1219500 -404.03478 -404.03478 1.4364845 1.1532184 0.8105082 2.3457268 -404.03478 0 1219600 -404.03478 -404.03478 1.017671 0.78892731 0.92084953 1.3432361 -404.03478 0 1219700 -404.03478 -404.03478 -0.50587447 -0.39662717 -0.39989535 -0.72110089 -404.03478 0 1219800 -404.03478 -404.03478 -0.27557866 0.05285248 0.07731489 -0.95690336 -404.03478 0 1219900 -404.03478 -404.03478 -0.21989959 -0.0049448769 0.019693163 -0.67444705 -404.03478 0 1220000 -404.03478 -404.03478 0.034544253 -0.011803151 0.090706678 0.024729233 -404.03478 0 1220100 -404.03478 -404.03478 0.042647281 0.0049340928 0.038802481 0.084205268 -404.03478 0 1220200 -404.03478 -404.03478 0.013452302 0.0031363745 0.022884339 0.014336191 -404.03478 0 1220246 -404.03478 -404.03478 0.0080584146 0.013047794 0.0067805084 0.0043469414 -404.03478 0 Loop time of 22.6267 on 1 procs for 1041 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.028132761 -404.034783777 -404.034783777 Force two-norm initial, final = 1.53129 1.80152e-05 Force max component initial, final = 1.39305 1.11613e-05 Final line search alpha, max atom move = 1 1.11613e-05 Iterations, force evaluations = 1041 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.336 | 19.336 | 19.336 | 0.0 | 85.46 Neigh | 1.4451 | 1.4451 | 1.4451 | 0.0 | 6.39 Comm | 0.70785 | 0.70785 | 0.70785 | 0.0 | 3.13 Output | 0.00054812 | 0.00054812 | 0.00054812 | 0.0 | 0.00 Modify | 0.022738 | 0.022738 | 0.022738 | 0.0 | 0.10 Other | | 1.115 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7403 ave 7403 max 7403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43310 ave 43310 max 43310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43310 Ave neighs/atom = 373.362 Neighbor list builds = 192 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1220246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220246 -403.88984 -403.88984 296.43626 -496.08061 -80.277579 1465.667 -403.88984 0 1220300 -403.89492 -403.89492 7.5075456 -8.585286 9.7230376 21.384885 -403.89492 0 1220400 -403.89509 -403.89509 2.9242333 -1.2117607 0.75132841 9.2331322 -403.89509 0 1220500 -403.89509 -403.89509 -2.7462358 -5.0104041 -3.7452005 0.51689707 -403.89509 0 1220600 -403.89509 -403.89509 -0.96892017 -0.60780478 -0.91786662 -1.3810891 -403.89509 0 1220700 -403.89509 -403.89509 0.15377242 -0.053262426 0.20702505 0.30755463 -403.89509 0 1220794 -403.89509 -403.89509 -0.061287381 0.022148873 0.0036269765 -0.20963799 -403.89509 0 Loop time of 11.5608 on 1 procs for 548 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.88983629 -403.895094914 -403.895094914 Force two-norm initial, final = 1.38034 0.000191196 Force max component initial, final = 1.25348 0.000179265 Final line search alpha, max atom move = 1 0.000179265 Iterations, force evaluations = 548 1096 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.107 | 10.107 | 10.107 | 0.0 | 87.43 Neigh | 0.52945 | 0.52945 | 0.52945 | 0.0 | 4.58 Comm | 0.19567 | 0.19567 | 0.19567 | 0.0 | 1.69 Output | 0.0002315 | 0.0002315 | 0.0002315 | 0.0 | 0.00 Modify | 0.0012255 | 0.0012255 | 0.0012255 | 0.0 | 0.01 Other | | 0.7271 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7422 ave 7422 max 7422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 Neighbor list builds = 66 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1220794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1220794 -403.77297 -403.77297 228.9249 -453.59437 -75.797601 1216.1667 -403.77297 0 1220800 -403.77555 -403.77555 -213.43032 -285.97706 106.1183 -460.43221 -403.77555 0 1220900 -403.77664 -403.77664 -5.5319458 6.0331595 -3.3983299 -19.230667 -403.77664 0 1221000 -403.77667 -403.77667 2.2700369 1.069978 3.7441522 1.9959806 -403.77667 0 1221100 -403.77667 -403.77667 -1.5429218 -2.6280645 -0.92475681 -1.0759441 -403.77667 0 1221200 -403.77667 -403.77667 -0.53433489 -0.23338636 -0.22260223 -1.1470161 -403.77667 0 1221300 -403.77667 -403.77667 -0.011939118 0.18130686 -0.14690947 -0.07021475 -403.77667 0 1221400 -403.77667 -403.77667 0.034246167 0.0023813518 0.070764788 0.02959236 -403.77667 0 1221500 -403.77667 -403.77667 0.018748202 0.01820715 0.018214552 0.019822903 -403.77667 0 1221579 -403.77667 -403.77667 5.0311413e-07 -2.9748275e-07 3.1427817e-07 1.492547e-06 -403.77667 0 Loop time of 16.4933 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 = -403.772974779 -403.776674455 -403.776674455 Force two-norm initial, final = 1.1591 5.66014e-09 Force max component initial, final = 1.04039 1.27668e-09 Final line search alpha, max atom move = 1 1.27668e-09 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.064 | 14.064 | 14.064 | 0.0 | 85.27 Neigh | 0.90544 | 0.90544 | 0.90544 | 0.0 | 5.49 Comm | 0.51937 | 0.51937 | 0.51937 | 0.0 | 3.15 Output | 0.00039792 | 0.00039792 | 0.00039792 | 0.0 | 0.00 Modify | 0.018168 | 0.018168 | 0.018168 | 0.0 | 0.11 Other | | 0.9855 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 Neighbor list builds = 92 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1221579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1221579 -403.67948 -403.67948 190.44923 -364.55828 -50.145645 986.05161 -403.67948 0 1221600 -403.68164 -403.68164 45.114891 56.895327 49.762136 28.68721 -403.68164 0 1221700 -403.68186 -403.68186 2.9612164 21.423877 -1.0299072 -11.51032 -403.68186 0 1221800 -403.68186 -403.68186 -4.1451759 -1.2803845 -4.1216939 -7.0334493 -403.68186 0 1221900 -403.68186 -403.68186 0.85273272 2.4363177 1.7263692 -1.6044888 -403.68186 0 1222000 -403.68187 -403.68187 2.8033171 2.8516153 1.9391584 3.6191776 -403.68187 0 1222100 -403.68187 -403.68187 0.095054763 0.42163818 0.22297347 -0.35944736 -403.68187 0 1222200 -403.68187 -403.68187 0.28454513 0.20665333 0.31767284 0.32930921 -403.68187 0 1222300 -403.68187 -403.68187 -0.068702425 -0.058280119 -0.13808413 -0.0097430306 -403.68187 0 1222358 -403.68187 -403.68187 -0.030658295 -0.077318804 0.026847686 -0.041503767 -403.68187 0 Loop time of 16.975 on 1 procs for 779 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.679476492 -403.681865418 -403.681865418 Force two-norm initial, final = 0.937657 7.91711e-05 Force max component initial, final = 0.843721 6.61793e-05 Final line search alpha, max atom move = 1 6.61793e-05 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.405 | 14.405 | 14.405 | 0.0 | 84.86 Neigh | 0.98452 | 0.98452 | 0.98452 | 0.0 | 5.80 Comm | 0.58684 | 0.58684 | 0.58684 | 0.0 | 3.46 Output | 0.00042033 | 0.00042033 | 0.00042033 | 0.0 | 0.00 Modify | 0.0017877 | 0.0017877 | 0.0017877 | 0.0 | 0.01 Other | | 0.9968 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7397 ave 7397 max 7397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43288 ave 43288 max 43288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43288 Ave neighs/atom = 373.172 Neighbor list builds = 152 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 : 1222358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1222358 -403.61096 -403.61096 132.98354 -275.93773 -37.382186 712.27053 -403.61096 0 1222400 -403.61218 -403.61218 28.559424 -0.97123134 76.970539 9.6789644 -403.61218 0 1222500 -403.61224 -403.61224 -2.7854124 -6.910747 -3.2404965 1.7950062 -403.61224 0 1222600 -403.61224 -403.61224 -0.56924311 0.2915945 -1.0340959 -0.96522797 -403.61224 0 1222700 -403.61224 -403.61224 -0.17686471 0.40726548 -0.17354398 -0.76431564 -403.61224 0 1222800 -403.61224 -403.61224 0.0056831369 -0.022519469 0.041063039 -0.0014941594 -403.61224 0 1222900 -403.61224 -403.61224 0.010190215 0.017525723 -0.0011731449 0.014218068 -403.61224 0 1223000 -403.61224 -403.61224 0.019267092 0.023211663 0.0021991913 0.032390423 -403.61224 0 1223100 -403.61224 -403.61224 0.0022104293 0.00032521995 0.0046172513 0.0016888168 -403.61224 0 1223200 -403.61224 -403.61224 2.7224895e-07 2.3426027e-07 3.152623e-07 2.6722427e-07 -403.61224 0 1223300 -403.61224 -403.61224 1.3567488e-08 -1.6735507e-08 4.9649149e-08 7.7888234e-09 -403.61224 0 1223400 -403.61224 -403.61224 4.0841961e-09 6.294974e-10 4.8769113e-09 6.7461797e-09 -403.61224 0 1223429 -403.61224 -403.61224 2.2898233e-09 4.0934864e-09 4.2339218e-09 -1.4579382e-09 -403.61224 0 Loop time of 22.2506 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 = -403.61096389 -403.612238596 -403.612238596 Force two-norm initial, final = 0.681714 5.72997e-12 Force max component initial, final = 0.609574 3.62382e-12 Final line search alpha, max atom move = 1 3.62382e-12 Iterations, force evaluations = 1071 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.46 | 19.46 | 19.46 | 0.0 | 87.46 Neigh | 0.71655 | 0.71655 | 0.71655 | 0.0 | 3.22 Comm | 0.73033 | 0.73033 | 0.73033 | 0.0 | 3.28 Output | 0.0005331 | 0.0005331 | 0.0005331 | 0.0 | 0.00 Modify | 0.0024681 | 0.0024681 | 0.0024681 | 0.0 | 0.01 Other | | 1.341 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 80 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1223429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1223429 -403.56838 -403.56838 85.530799 -169.91665 -20.857565 447.36661 -403.56838 0 1223500 -403.56887 -403.56887 -15.047387 -5.1158145 -13.014892 -27.011455 -403.56887 0 1223600 -403.56889 -403.56889 6.2250509 6.1596371 6.978235 5.5372805 -403.56889 0 1223700 -403.56889 -403.56889 -0.32236615 -0.58220448 -0.72997656 0.34508259 -403.56889 0 1223800 -403.56889 -403.56889 -0.78822227 -0.28225024 -0.47004916 -1.6123674 -403.56889 0 1223900 -403.56889 -403.56889 0.029624741 -0.0007051556 0.06905474 0.020524639 -403.56889 0 1224000 -403.56889 -403.56889 0.0073834964 0.016431281 0.00013708886 0.0055821195 -403.56889 0 1224100 -403.56889 -403.56889 0.010664721 0.0061521744 0.0034482637 0.022393725 -403.56889 0 1224200 -403.56889 -403.56889 0.00072916636 0.0012210126 0.0011115514 -0.00014506489 -403.56889 0 1224300 -403.56889 -403.56889 2.7405541e-06 6.852796e-07 4.2414366e-06 3.2949461e-06 -403.56889 0 1224400 -403.56889 -403.56889 -6.653119e-09 -3.8780995e-08 1.0265449e-08 8.5561888e-09 -403.56889 0 1224432 -403.56889 -403.56889 -8.0094183e-10 -8.7582935e-10 -1.251104e-09 -2.7589211e-10 -403.56889 0 Loop time of 21.5265 on 1 procs for 1003 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.568384155 -403.56888704 -403.56888704 Force two-norm initial, final = 0.427017 3.24347e-12 Force max component initial, final = 0.382917 1.07093e-12 Final line search alpha, max atom move = 1 1.07093e-12 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.395 | 18.395 | 18.395 | 0.0 | 85.45 Neigh | 1.1307 | 1.1307 | 1.1307 | 0.0 | 5.25 Comm | 0.51707 | 0.51707 | 0.51707 | 0.0 | 2.40 Output | 0.020885 | 0.020885 | 0.020885 | 0.0 | 0.10 Modify | 0.0023005 | 0.0023005 | 0.0023005 | 0.0 | 0.01 Other | | 1.461 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7444 ave 7444 max 7444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44280 ave 44280 max 44280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44280 Ave neighs/atom = 381.724 Neighbor list builds = 151 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1224432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1224432 -403.55237 -403.55237 49.063285 -47.839791 2.7207025 192.30894 -403.55237 0 1224500 -403.55246 -403.55246 1.7597144 3.0568747 -2.463211 4.6854794 -403.55246 0 1224600 -403.55246 -403.55246 -1.4145195 -2.1746449 -2.1852218 0.11630813 -403.55246 0 1224700 -403.55246 -403.55246 -0.38734513 0.16417282 -0.56250209 -0.76370612 -403.55246 0 1224800 -403.55246 -403.55246 -0.082411701 -0.16581864 0.081863844 -0.16328031 -403.55246 0 1224900 -403.55246 -403.55246 0.1584911 0.22088579 0.12049221 0.13409529 -403.55246 0 1225000 -403.55246 -403.55246 0.024495729 0.02006186 -0.00042601384 0.053851342 -403.55246 0 1225100 -403.55246 -403.55246 0.032013472 -0.045671228 0.012294257 0.12941739 -403.55246 0 1225121 -403.55246 -403.55246 -0.019908742 -0.0032109143 0.033349565 -0.089864878 -403.55246 0 Loop time of 14.1052 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 = -403.552371742 -403.552461819 -403.552461819 Force two-norm initial, final = 0.176621 0.000101476 Force max component initial, final = 0.164618 7.69249e-05 Final line search alpha, max atom move = 1 7.69249e-05 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.746 | 12.746 | 12.746 | 0.0 | 90.36 Neigh | 0.21971 | 0.21971 | 0.21971 | 0.0 | 1.56 Comm | 0.34161 | 0.34161 | 0.34161 | 0.0 | 2.42 Output | 0.00032377 | 0.00032377 | 0.00032377 | 0.0 | 0.00 Modify | 0.017888 | 0.017888 | 0.017888 | 0.0 | 0.13 Other | | 0.7797 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 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 : 1225121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225121 -403.56322 -403.56322 -12.359621 57.887431 6.6334121 -101.5997 -403.56322 0 1225200 -403.56326 -403.56326 -0.1071226 2.9087565 -6.6203818 3.3902575 -403.56326 0 1225300 -403.56326 -403.56326 0.62093163 0.17161555 0.86574852 0.82543083 -403.56326 0 1225400 -403.56326 -403.56326 -0.081164243 -0.056804756 -0.88874807 0.7020601 -403.56326 0 1225500 -403.56326 -403.56326 0.0098179923 0.0079240033 0.012015112 0.0095148619 -403.56326 0 1225526 -403.56326 -403.56326 -0.00048519534 -0.0030241438 0.0032391675 -0.0016706097 -403.56326 0 Loop time of 8.25676 on 1 procs for 405 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.56321504 -403.563261125 -403.563261125 Force two-norm initial, final = 0.106394 6.41716e-06 Force max component initial, final = 0.0869744 2.77287e-06 Final line search alpha, max atom move = 1 2.77287e-06 Iterations, force evaluations = 405 810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4348 | 7.4348 | 7.4348 | 0.0 | 90.04 Neigh | 0.037287 | 0.037287 | 0.037287 | 0.0 | 0.45 Comm | 0.13701 | 0.13701 | 0.13701 | 0.0 | 1.66 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.00 Modify | 0.00093508 | 0.00093508 | 0.00093508 | 0.0 | 0.01 Other | | 0.6465 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43272 ave 43272 max 43272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43272 Ave neighs/atom = 373.034 Neighbor list builds = 12 Dangerous builds = 7 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1225526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1225526 -403.60084 -403.60084 -73.066845 145.56663 13.521456 -378.28862 -403.60084 0 1225600 -403.60121 -403.60121 -0.77641319 6.7314416 16.148948 -25.209629 -403.60121 0 1225700 -403.60123 -403.60123 6.2112749 8.4474421 0.28058736 9.9057953 -403.60123 0 1225800 -403.60123 -403.60123 1.5672032 0.36490404 1.6413901 2.6953155 -403.60123 0 1225900 -403.60123 -403.60123 0.50295019 0.42388872 0.34688319 0.73807867 -403.60123 0 1226000 -403.60123 -403.60123 0.25760673 -0.12215681 0.30694001 0.588037 -403.60123 0 1226040 -403.60123 -403.60123 -0.024722158 -0.00085526222 -0.10011463 0.026803423 -403.60123 0 Loop time of 11.6457 on 1 procs for 514 steps with 116 atoms 99.5% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.600843669 -403.601229952 -403.601229952 Force two-norm initial, final = 0.36209 9.87315e-05 Force max component initial, final = 0.323829 8.56972e-05 Final line search alpha, max atom move = 1 8.56972e-05 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4126 | 9.4126 | 9.4126 | 0.0 | 80.83 Neigh | 1.3178 | 1.3178 | 1.3178 | 0.0 | 11.32 Comm | 0.25817 | 0.25817 | 0.25817 | 0.0 | 2.22 Output | 0.00023079 | 0.00023079 | 0.00023079 | 0.0 | 0.00 Modify | 0.021466 | 0.021466 | 0.021466 | 0.0 | 0.18 Other | | 0.6353 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43308 ave 43308 max 43308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43308 Ave neighs/atom = 373.345 Neighbor list builds = 148 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 : 1226040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1226040 -403.66477 -403.66477 -137.93574 233.93644 18.947456 -666.69112 -403.66477 0 1226100 -403.66581 -403.66581 -16.425987 -5.1657478 -23.11762 -20.994593 -403.66581 0 1226200 -403.66587 -403.66587 2.2154562 -5.6834165 13.759506 -1.4297211 -403.66587 0 1226300 -403.66587 -403.66587 2.0986511 6.2573226 -4.7796058 4.8182366 -403.66587 0 1226400 -403.66587 -403.66587 0.13158746 0.64816028 0.012317661 -0.26571555 -403.66587 0 1226500 -403.66587 -403.66587 -0.2243433 0.71684907 -0.88001789 -0.50986108 -403.66587 0 1226600 -403.66587 -403.66587 0.069400422 0.37238062 -0.031354925 -0.13282442 -403.66587 0 1226700 -403.66587 -403.66587 0.11537818 0.098492379 0.048319069 0.19932308 -403.66587 0 1226800 -403.66587 -403.66587 -4.3205953e-05 0.00091857704 -0.0011242172 7.6022308e-05 -403.66587 0 1226900 -403.66587 -403.66587 -3.5990738e-06 -2.2678737e-05 8.0423988e-06 3.8391172e-06 -403.66587 0 1227000 -403.66587 -403.66587 1.4975809e-08 2.3327972e-08 9.8731575e-09 1.1726298e-08 -403.66587 0 1227091 -403.66587 -403.66587 6.5790001e-09 7.8903002e-09 1.4432027e-08 -2.5853269e-09 -403.66587 0 Loop time of 22.5874 on 1 procs for 1051 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 = -403.664770963 -403.665874483 -403.665874483 Force two-norm initial, final = 0.628841 1.48829e-11 Force max component initial, final = 0.570668 1.23522e-11 Final line search alpha, max atom move = 1 1.23522e-11 Iterations, force evaluations = 1051 2102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.64 | 19.64 | 19.64 | 0.0 | 86.95 Neigh | 0.77913 | 0.77913 | 0.77913 | 0.0 | 3.45 Comm | 0.73807 | 0.73807 | 0.73807 | 0.0 | 3.27 Output | 0.00047898 | 0.00047898 | 0.00047898 | 0.0 | 0.00 Modify | 0.0024889 | 0.0024889 | 0.0024889 | 0.0 | 0.01 Other | | 1.427 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7442 ave 7442 max 7442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43300 ave 43300 max 43300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43300 Ave neighs/atom = 373.276 Neighbor list builds = 96 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1227091 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1227091 -403.75393 -403.75393 -183.542 332.19302 32.439895 -915.25892 -403.75393 0 1227100 -403.75547 -403.75547 -245.64732 -577.47202 -288.86259 129.39264 -403.75547 0 1227200 -403.75604 -403.75604 -1.652812 -3.2873684 2.0090974 -3.6801649 -403.75604 0 1227300 -403.75605 -403.75605 4.6355748 2.9320099 12.032017 -1.0573023 -403.75605 0 1227400 -403.75605 -403.75605 0.80856522 0.08112296 0.84698638 1.4975863 -403.75605 0 1227500 -403.75605 -403.75605 0.92729689 0.68784585 1.2848036 0.80924118 -403.75605 0 1227600 -403.75605 -403.75605 0.58974294 0.20404644 0.63773231 0.92745007 -403.75605 0 1227700 -403.75605 -403.75605 -0.30108599 -0.43433708 -0.28135131 -0.1875696 -403.75605 0 1227800 -403.75605 -403.75605 -0.00048504248 0.0074959947 -0.0090353235 8.4201343e-05 -403.75605 0 1227900 -403.75605 -403.75605 -7.2419628e-06 -2.7726288e-05 -3.0881849e-05 3.6882249e-05 -403.75605 0 1228000 -403.75605 -403.75605 -1.7878091e-07 2.7653018e-07 4.7605939e-07 -1.2889323e-06 -403.75605 0 1228001 -403.75605 -403.75605 9.4771614e-09 -4.3084211e-08 4.010128e-08 3.1414415e-08 -403.75605 0 Loop time of 19.4218 on 1 procs for 910 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 = -403.753930847 -403.756051275 -403.756051275 Force two-norm initial, final = 0.866794 1.78615e-10 Force max component initial, final = 0.783326 4.58434e-11 Final line search alpha, max atom move = 1 4.58434e-11 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.041 | 17.041 | 17.041 | 0.0 | 87.74 Neigh | 0.47973 | 0.47973 | 0.47973 | 0.0 | 2.47 Comm | 0.77377 | 0.77377 | 0.77377 | 0.0 | 3.98 Output | 0.00052619 | 0.00052619 | 0.00052619 | 0.0 | 0.00 Modify | 0.002095 | 0.002095 | 0.002095 | 0.0 | 0.01 Other | | 1.124 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7441 ave 7441 max 7441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43288 ave 43288 max 43288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43288 Ave neighs/atom = 373.172 Neighbor list builds = 80 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1228001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228001 -403.8669 -403.8669 -234.21731 401.15734 52.567314 -1156.3766 -403.8669 0 1228100 -403.87025 -403.87025 -11.414768 -25.672978 -21.462027 12.890701 -403.87025 0 1228200 -403.87029 -403.87029 3.4427635 3.5779139 -5.9187936 12.66917 -403.87029 0 1228300 -403.87029 -403.87029 -1.1094496 -2.995863 -3.5449402 3.2124545 -403.87029 0 1228400 -403.87029 -403.87029 -3.8451431 -6.0989343 -1.8497099 -3.586785 -403.87029 0 1228500 -403.87029 -403.87029 1.2461659 -0.33111283 1.2051384 2.8644723 -403.87029 0 1228600 -403.87029 -403.87029 -0.20038845 -0.34917682 -0.57857095 0.32658242 -403.87029 0 1228700 -403.87029 -403.87029 -0.0022723698 0.0015350077 -0.018902856 0.010550738 -403.87029 0 1228800 -403.87029 -403.87029 -8.5691751e-07 5.7286163e-06 1.5374639e-06 -9.8368327e-06 -403.87029 0 1228806 -403.87029 -403.87029 2.5999452e-05 1.6642669e-05 1.669844e-05 4.4657248e-05 -403.87029 0 Loop time of 18.2359 on 1 procs for 805 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.866900754 -403.870293577 -403.870293577 Force two-norm initial, final = 1.08971 4.55633e-08 Force max component initial, final = 0.989499 3.82163e-08 Final line search alpha, max atom move = 1 3.82163e-08 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.181 | 15.181 | 15.181 | 0.0 | 83.25 Neigh | 1.3693 | 1.3693 | 1.3693 | 0.0 | 7.51 Comm | 0.42211 | 0.42211 | 0.42211 | 0.0 | 2.31 Output | 0.00038481 | 0.00038481 | 0.00038481 | 0.0 | 0.00 Modify | 0.0018256 | 0.0018256 | 0.0018256 | 0.0 | 0.01 Other | | 1.261 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7431 ave 7431 max 7431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43264 ave 43264 max 43264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43264 Ave neighs/atom = 372.966 Neighbor list builds = 154 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1228806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1228806 -404.00183 -404.00183 -264.9918 454.80976 80.714435 -1330.4996 -404.00183 0 1228900 -404.00645 -404.00645 13.131952 18.383724 40.02534 -19.013207 -404.00645 0 1229000 -404.00654 -404.00654 -5.4031251 -5.970394 -15.322242 5.0832602 -404.00654 0 1229100 -404.00654 -404.00654 0.47369231 0.75583955 -0.71390761 1.379145 -404.00654 0 1229200 -404.00655 -404.00655 0.7134449 -0.39904565 3.188634 -0.64925371 -404.00655 0 1229300 -404.00655 -404.00655 1.1719607 1.8638273 -1.4192148 3.0712696 -404.00655 0 1229400 -404.00655 -404.00655 0.011643811 -0.10607312 0.18393687 -0.042932318 -404.00655 0 1229500 -404.00655 -404.00655 -0.016454944 -0.01029678 -0.014316376 -0.024751674 -404.00655 0 1229600 -404.00655 -404.00655 -6.927804e-05 -0.00010805469 -0.00012695386 2.7174427e-05 -404.00655 0 1229700 -404.00655 -404.00655 9.5210681e-08 -1.3699398e-07 2.8883889e-07 1.3378713e-07 -404.00655 0 1229800 -404.00655 -404.00655 9.4645869e-12 -3.8878685e-11 2.202055e-09 -2.1347825e-09 -404.00655 0 Loop time of 21.2936 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 = -404.001834001 -404.00654643 -404.00654643 Force two-norm initial, final = 1.25481 5.48603e-12 Force max component initial, final = 1.13822 1.88344e-12 Final line search alpha, max atom move = 1 1.88344e-12 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.351 | 18.351 | 18.351 | 0.0 | 86.18 Neigh | 1.1934 | 1.1934 | 1.1934 | 0.0 | 5.60 Comm | 0.49449 | 0.49449 | 0.49449 | 0.0 | 2.32 Output | 0.020819 | 0.020819 | 0.020819 | 0.0 | 0.10 Modify | 0.0022712 | 0.0022712 | 0.0022712 | 0.0 | 0.01 Other | | 1.232 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7421 ave 7421 max 7421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43252 ave 43252 max 43252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43252 Ave neighs/atom = 372.862 Neighbor list builds = 152 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 : 1229800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1229800 -404.15558 -404.15558 -310.13695 463.30995 105.37178 -1499.0926 -404.15558 0 1229900 -404.16151 -404.16151 56.362637 45.429106 39.508279 84.150528 -404.16151 0 1230000 -404.16164 -404.16164 2.5470328 2.841989 1.8603721 2.9387374 -404.16164 0 1230100 -404.16165 -404.16165 2.7638203 4.2135029 3.3877913 0.6901668 -404.16165 0 1230200 -404.16165 -404.16165 -0.24453818 1.0856747 1.876594 -3.6958832 -404.16165 0 1230300 -404.16165 -404.16165 -0.66886799 0.32491682 -1.2655451 -1.0659757 -404.16165 0 1230400 -404.16165 -404.16165 0.081193092 -0.085930618 0.062936428 0.26657347 -404.16165 0 1230484 -404.16165 -404.16165 0.049816804 0.036845353 0.092453956 0.020151104 -404.16165 0 Loop time of 15.8026 on 1 procs for 684 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.155576633 -404.161651492 -404.161651492 Force two-norm initial, final = 1.40189 8.95721e-05 Force max component initial, final = 1.28211 7.90518e-05 Final line search alpha, max atom move = 1 7.90518e-05 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.486 | 12.486 | 12.486 | 0.0 | 79.02 Neigh | 1.6922 | 1.6922 | 1.6922 | 0.0 | 10.71 Comm | 0.68092 | 0.68092 | 0.68092 | 0.0 | 4.31 Output | 0.020702 | 0.020702 | 0.020702 | 0.0 | 0.13 Modify | 0.0016131 | 0.0016131 | 0.0016131 | 0.0 | 0.01 Other | | 0.9207 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7412 ave 7412 max 7412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43240 ave 43240 max 43240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43240 Ave neighs/atom = 372.759 Neighbor list builds = 215 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 : 1230484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1230484 -404.32395 -404.32395 -321.59315 485.33802 145.99708 -1596.1146 -404.32395 0 1230500 -404.32968 -404.32968 -95.678881 111.5103 -110.62864 -287.9183 -404.32968 0 1230600 -404.33093 -404.33093 3.0693362 -14.488844 -33.900318 57.59717 -404.33093 0 1230700 -404.33108 -404.33108 21.73293 18.541692 32.67855 13.978546 -404.33108 0 1230800 -404.33109 -404.33109 -2.915714 -2.7626397 -3.7009855 -2.2835168 -404.33109 0 1230900 -404.33109 -404.33109 -0.10239675 0.54723342 -0.47407025 -0.38035343 -404.33109 0 1231000 -404.33109 -404.33109 -0.098181361 -0.067055108 0.068219821 -0.2957088 -404.33109 0 1231100 -404.33109 -404.33109 -0.089945466 0.027050707 0.02859105 -0.32547816 -404.33109 0 1231200 -404.33109 -404.33109 0.086037237 0.1199628 0.037757911 0.100391 -404.33109 0 1231300 -404.33109 -404.33109 0.060087981 -0.007394386 -0.01374324 0.20140157 -404.33109 0 1231400 -404.33109 -404.33109 -0.0082479909 -0.0089379898 -0.0093721179 -0.006433865 -404.33109 0 1231500 -404.33109 -404.33109 1.8195196e-06 2.2149394e-05 1.9902219e-05 -3.6593055e-05 -404.33109 0 1231600 -404.33109 -404.33109 1.3356713e-08 2.8734091e-09 5.95147e-08 -2.2317969e-08 -404.33109 0 1231616 -404.33109 -404.33109 4.6667236e-08 7.9204316e-08 -4.7792757e-09 6.5576668e-08 -404.33109 0 Loop time of 24.952 on 1 procs for 1132 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.32394579 -404.331088502 -404.331088502 Force two-norm initial, final = 1.49427 1.16223e-10 Force max component initial, final = 1.36466 6.76806e-11 Final line search alpha, max atom move = 1 6.76806e-11 Iterations, force evaluations = 1132 2264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.7 | 20.7 | 20.7 | 0.0 | 82.96 Neigh | 1.9028 | 1.9028 | 1.9028 | 0.0 | 7.63 Comm | 0.64013 | 0.64013 | 0.64013 | 0.0 | 2.57 Output | 0.00059748 | 0.00059748 | 0.00059748 | 0.0 | 0.00 Modify | 0.022945 | 0.022945 | 0.022945 | 0.0 | 0.09 Other | | 1.686 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7412 ave 7412 max 7412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43268 ave 43268 max 43268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43268 Ave neighs/atom = 373 Neighbor list builds = 225 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 : 1231616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1231616 -404.50107 -404.50107 -327.81235 461.98096 190.45865 -1635.8767 -404.50107 0 1231700 -404.50867 -404.50867 -2.752888 -34.940115 -37.073528 63.754979 -404.50867 0 1231800 -404.50884 -404.50884 5.6544032 18.102933 2.8370776 -3.9768015 -404.50884 0 1231900 -404.50885 -404.50885 -0.47241789 -7.2256669 -2.7416194 8.5500326 -404.50885 0 1232000 -404.50885 -404.50885 0.68472145 2.872386 -2.8113366 1.9931149 -404.50885 0 1232100 -404.50885 -404.50885 -1.2026214 -2.0301504 -0.71568216 -0.86203149 -404.50885 0 1232200 -404.50885 -404.50885 -0.47656488 -0.46282496 -0.17190676 -0.79496292 -404.50885 0 1232300 -404.50885 -404.50885 -0.29176211 -0.0019161558 -0.010991365 -0.86237881 -404.50885 0 1232400 -404.50885 -404.50885 -0.02983372 -0.022029802 0.055123341 -0.1225947 -404.50885 0 1232500 -404.50885 -404.50885 -0.055748366 0.00012585507 -0.11575623 -0.051614718 -404.50885 0 1232600 -404.50885 -404.50885 -0.087374424 -0.084196956 -0.09310342 -0.084822897 -404.50885 0 1232700 -404.50885 -404.50885 -0.00277926 0.0074715169 0.0082972796 -0.024106576 -404.50885 0 1232800 -404.50885 -404.50885 0.038296554 0.039171953 0.012930662 0.062787045 -404.50885 0 1232900 -404.50885 -404.50885 -6.8410868e-07 -0.00027045846 -0.00025228668 0.00052069281 -404.50885 0 1233000 -404.50885 -404.50885 -1.0744484e-07 -1.0843424e-05 -2.3162076e-07 1.075271e-05 -404.50885 0 1233100 -404.50885 -404.50885 1.0440117e-08 5.2710577e-09 1.8446655e-08 7.6026379e-09 -404.50885 0 1233200 -404.50885 -404.50885 -2.7065763e-09 -3.3105129e-09 -6.5286454e-09 1.7194295e-09 -404.50885 0 1233257 -404.50885 -404.50885 -2.0653102e-10 1.8162452e-09 -4.8816876e-09 2.4458492e-09 -404.50885 0 Loop time of 34.6502 on 1 procs for 1641 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.501068709 -404.508852718 -404.508852718 Force two-norm initial, final = 1.52809 5.21524e-12 Force max component initial, final = 1.3982 4.17113e-12 Final line search alpha, max atom move = 1 4.17113e-12 Iterations, force evaluations = 1641 3282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.181 | 30.181 | 30.181 | 0.0 | 87.10 Neigh | 1.3942 | 1.3942 | 1.3942 | 0.0 | 4.02 Comm | 0.95792 | 0.95792 | 0.95792 | 0.0 | 2.76 Output | 0.021136 | 0.021136 | 0.021136 | 0.0 | 0.06 Modify | 0.024147 | 0.024147 | 0.024147 | 0.0 | 0.07 Other | | 2.072 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7403 ave 7403 max 7403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43324 ave 43324 max 43324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43324 Ave neighs/atom = 373.483 Neighbor list builds = 166 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1233257 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1233257 -404.67954 -404.67954 -326.18457 398.77672 242.94429 -1620.2747 -404.67954 0 1233300 -404.68683 -404.68683 35.516485 34.025959 51.244757 21.278737 -404.68683 0 1233400 -404.68735 -404.68735 0.067604697 -1.3299916 -1.4624949 2.9953006 -404.68735 0 1233500 -404.68737 -404.68737 -2.1717906 0.80108542 -9.4642047 2.1477474 -404.68737 0 1233600 -404.68737 -404.68737 -1.4170128 0.93100961 -4.9392326 -0.24281546 -404.68737 0 1233700 -404.68737 -404.68737 0.41688923 0.15702523 0.61380485 0.4798376 -404.68737 0 1233800 -404.68737 -404.68737 0.26063694 0.52249706 -0.17866266 0.43807644 -404.68737 0 1233900 -404.68737 -404.68737 0.66971943 0.87765319 0.56626597 0.56523912 -404.68737 0 1234000 -404.68737 -404.68737 -0.098661692 -0.093788086 -0.098021942 -0.10417505 -404.68737 0 1234100 -404.68737 -404.68737 -2.5185507e-05 1.2671634e-05 -2.1351429e-05 -6.6876725e-05 -404.68737 0 1234200 -404.68737 -404.68737 2.3593528e-08 6.9555417e-08 9.0652276e-09 -7.8400616e-09 -404.68737 0 1234210 -404.68737 -404.68737 3.1489528e-09 -2.2951361e-09 6.4618547e-09 5.2801398e-09 -404.68737 0 Loop time of 20.1764 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 = -404.679542178 -404.687370342 -404.687370342 Force two-norm initial, final = 1.50746 1.2371e-11 Force max component initial, final = 1.3844 5.51949e-12 Final line search alpha, max atom move = 1 5.51949e-12 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.232 | 18.232 | 18.232 | 0.0 | 90.36 Neigh | 0.82589 | 0.82589 | 0.82589 | 0.0 | 4.09 Comm | 0.34619 | 0.34619 | 0.34619 | 0.0 | 1.72 Output | 0.00045753 | 0.00045753 | 0.00045753 | 0.0 | 0.00 Modify | 0.022493 | 0.022493 | 0.022493 | 0.0 | 0.11 Other | | 0.749 | | | 3.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7394 ave 7394 max 7394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43356 ave 43356 max 43356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43356 Ave neighs/atom = 373.759 Neighbor list builds = 102 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1234210 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1234210 -404.8505 -404.8505 -318.05041 287.73168 301.80972 -1543.6926 -404.8505 0 1234300 -404.85751 -404.85751 -10.555521 92.172225 -79.876625 -43.962163 -404.85751 0 1234400 -404.85768 -404.85768 9.2394999 19.461564 -3.9717706 12.228707 -404.85768 0 1234500 -404.85769 -404.85769 -2.5165566 -3.1691687 -5.4334905 1.0529893 -404.85769 0 1234600 -404.85769 -404.85769 -0.40299242 -0.038434475 -0.71696135 -0.45358143 -404.85769 0 1234700 -404.85769 -404.85769 0.048703421 -0.011560446 0.27685464 -0.11918393 -404.85769 0 1234800 -404.85769 -404.85769 -0.010541267 -0.036093363 0.010221868 -0.0057523064 -404.85769 0 1234900 -404.85769 -404.85769 0.01446505 0.0036526451 0.026242406 0.013500101 -404.85769 0 1235000 -404.85769 -404.85769 6.4586828e-06 7.0047179e-06 6.1163857e-06 6.2549447e-06 -404.85769 0 1235008 -404.85769 -404.85769 2.5718709e-05 -1.2318535e-05 2.4351827e-05 6.5122834e-05 -404.85769 0 Loop time of 17.3443 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 = -404.850504513 -404.857687137 -404.857687137 Force two-norm initial, final = 1.42948 6.23488e-08 Force max component initial, final = 1.31857 5.56395e-08 Final line search alpha, max atom move = 1 5.56395e-08 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.594 | 14.594 | 14.594 | 0.0 | 84.14 Neigh | 1.1788 | 1.1788 | 1.1788 | 0.0 | 6.80 Comm | 0.656 | 0.656 | 0.656 | 0.0 | 3.78 Output | 0.000386 | 0.000386 | 0.000386 | 0.0 | 0.00 Modify | 0.022092 | 0.022092 | 0.022092 | 0.0 | 0.13 Other | | 0.8929 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7395 ave 7395 max 7395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43384 ave 43384 max 43384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43384 Ave neighs/atom = 374 Neighbor list builds = 144 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 : 1235008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235008 -405.00445 -405.00445 -281.71317 132.81286 364.61229 -1342.5646 -405.00445 0 1235100 -405.0101 -405.0101 -9.4877034 2.4183261 -28.27506 -2.6063765 -405.0101 0 1235200 -405.01018 -405.01018 -0.48478679 -14.719171 2.6853227 10.579488 -405.01018 0 1235300 -405.01018 -405.01018 -3.2289568 -8.2280054 -4.3558336 2.8969687 -405.01018 0 1235400 -405.01018 -405.01018 -0.013128919 -0.73789663 -0.78208179 1.4805917 -405.01018 0 1235500 -405.01018 -405.01018 0.26662208 0.28259232 0.13984122 0.37743271 -405.01018 0 1235600 -405.01018 -405.01018 -0.12114809 -0.067376161 -0.14221508 -0.15385303 -405.01018 0 1235700 -405.01018 -405.01018 -0.0081981063 -0.013385913 -0.0037956569 -0.0074127491 -405.01018 0 1235800 -405.01018 -405.01018 1.8152223e-05 4.5033058e-05 1.0776686e-05 -1.3530758e-06 -405.01018 0 1235900 -405.01018 -405.01018 1.0507145e-07 1.0658842e-07 6.7448703e-08 1.4117723e-07 -405.01018 0 1235955 -405.01018 -405.01018 1.1867939e-09 4.9980705e-10 3.5050379e-09 -4.4446308e-10 -405.01018 0 Loop time of 19.9825 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 = -405.004450755 -405.010179654 -405.010179654 Force two-norm initial, final = 1.25143 3.48689e-12 Force max component initial, final = 1.14646 2.99197e-12 Final line search alpha, max atom move = 1 2.99197e-12 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.328 | 17.328 | 17.328 | 0.0 | 86.72 Neigh | 0.717 | 0.717 | 0.717 | 0.0 | 3.59 Comm | 0.578 | 0.578 | 0.578 | 0.0 | 2.89 Output | 0.00047302 | 0.00047302 | 0.00047302 | 0.0 | 0.00 Modify | 0.022538 | 0.022538 | 0.022538 | 0.0 | 0.11 Other | | 1.336 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7387 ave 7387 max 7387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43376 ave 43376 max 43376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43376 Ave neighs/atom = 373.931 Neighbor list builds = 92 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1235955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1235955 -405.13174 -405.13174 -232.71726 -39.593086 434.53179 -1093.0905 -405.13174 0 1236000 -405.13535 -405.13535 -46.134974 -11.627251 -114.32526 -12.452407 -405.13535 0 1236100 -405.13563 -405.13563 -7.3693847 -10.13094 0.33810822 -12.315322 -405.13563 0 1236200 -405.13564 -405.13564 -0.55136469 3.7550498 -1.8550423 -3.5541016 -405.13564 0 1236300 -405.13564 -405.13564 0.9207129 -2.2466576 1.5184096 3.4903868 -405.13564 0 1236400 -405.13564 -405.13564 0.81994231 0.26249404 3.2796026 -1.0822697 -405.13564 0 1236500 -405.13564 -405.13564 0.078633679 0.12797581 0.15764826 -0.049723033 -405.13564 0 1236600 -405.13564 -405.13564 0.14531335 0.10010936 0.21142271 0.12440798 -405.13564 0 1236700 -405.13564 -405.13564 0.0054041891 -0.016590341 0.039875847 -0.0070729387 -405.13564 0 1236718 -405.13564 -405.13564 0.0082592927 0.038935524 -0.0025818931 -0.011575753 -405.13564 0 Loop time of 16.4669 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 = -405.131735789 -405.135639498 -405.135639498 Force two-norm initial, final = 1.05154 4.54936e-05 Force max component initial, final = 0.93319 3.32326e-05 Final line search alpha, max atom move = 1 3.32326e-05 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.288 | 14.288 | 14.288 | 0.0 | 86.77 Neigh | 0.82677 | 0.82677 | 0.82677 | 0.0 | 5.02 Comm | 0.37762 | 0.37762 | 0.37762 | 0.0 | 2.29 Output | 0.00038624 | 0.00038624 | 0.00038624 | 0.0 | 0.00 Modify | 0.018052 | 0.018052 | 0.018052 | 0.0 | 0.11 Other | | 0.9557 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7388 ave 7388 max 7388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43368 ave 43368 max 43368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43368 Ave neighs/atom = 373.862 Neighbor list builds = 114 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 : 1236718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1236718 -405.22453 -405.22453 -164.11187 -227.73081 494.0736 -758.67838 -405.22453 0 1236800 -405.22657 -405.22657 23.015824 23.301151 25.893978 19.852342 -405.22657 0 1236900 -405.22663 -405.22663 -0.47180031 1.8420868 -1.7434369 -1.5140509 -405.22663 0 1237000 -405.22663 -405.22663 0.51018542 2.575338 1.7814449 -2.8262267 -405.22663 0 1237100 -405.22663 -405.22663 0.34101807 0.006694285 0.5924551 0.42390482 -405.22663 0 1237200 -405.22663 -405.22663 -0.037296614 -0.2077034 -0.29473074 0.3905443 -405.22663 0 1237300 -405.22663 -405.22663 0.75404862 1.007316 0.23846176 1.0163681 -405.22663 0 1237400 -405.22663 -405.22663 -0.24031444 -0.59054445 0.18429285 -0.31469172 -405.22663 0 1237500 -405.22663 -405.22663 -0.0019947626 -0.02500956 0.021562861 -0.0025375889 -405.22663 0 1237561 -405.22663 -405.22663 0.0018088444 -0.0022726823 -0.0056201798 0.013319395 -405.22663 0 Loop time of 17.834 on 1 procs for 843 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.224530681 -405.226627518 -405.226627518 Force two-norm initial, final = 0.828227 1.61076e-05 Force max component initial, final = 0.647571 1.13705e-05 Final line search alpha, max atom move = 1 1.13705e-05 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.447 | 15.447 | 15.447 | 0.0 | 86.62 Neigh | 0.72058 | 0.72058 | 0.72058 | 0.0 | 4.04 Comm | 0.39701 | 0.39701 | 0.39701 | 0.0 | 2.23 Output | 0.00041223 | 0.00041223 | 0.00041223 | 0.0 | 0.00 Modify | 0.0019209 | 0.0019209 | 0.0019209 | 0.0 | 0.01 Other | | 1.267 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7388 ave 7388 max 7388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43392 ave 43392 max 43392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43392 Ave neighs/atom = 374.069 Neighbor list builds = 88 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1237561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1237561 -405.27871 -405.27871 -94.768145 -406.58926 548.3302 -426.04537 -405.27871 0 1237600 -405.27949 -405.27949 -4.0482614 2.2479043 4.0289315 -18.42162 -405.27949 0 1237700 -405.27952 -405.27952 1.2778189 0.56224129 6.7203549 -3.4491395 -405.27952 0 1237800 -405.27952 -405.27952 -1.6158742 0.6639305 -0.77933971 -4.7322135 -405.27952 0 1237900 -405.27953 -405.27953 0.67009703 0.5774306 1.6189825 -0.18612199 -405.27953 0 1238000 -405.27953 -405.27953 -0.21001466 0.18473374 -0.63537087 -0.17940686 -405.27953 0 1238100 -405.27953 -405.27953 -0.084954925 -0.16420654 -0.097313372 0.0066551341 -405.27953 0 1238200 -405.27953 -405.27953 0.13211918 0.20875348 0.047056157 0.14054791 -405.27953 0 1238300 -405.27953 -405.27953 -0.0095516029 -0.012206811 -0.007014913 -0.0094330847 -405.27953 0 1238400 -405.27953 -405.27953 -1.0680469e-05 -1.027557e-05 -9.2058955e-06 -1.2559942e-05 -405.27953 0 1238500 -405.27953 -405.27953 1.6003227e-07 1.7517437e-07 1.3546178e-07 1.6946067e-07 -405.27953 0 1238531 -405.27953 -405.27953 5.0956036e-08 1.4992327e-07 8.6501628e-08 -8.3556789e-08 -405.27953 0 Loop time of 20.1714 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 = -405.278711456 -405.279525484 -405.279525484 Force two-norm initial, final = 0.699558 1.67732e-10 Force max component initial, final = 0.467962 1.27966e-10 Final line search alpha, max atom move = 1 1.27966e-10 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.724 | 17.724 | 17.724 | 0.0 | 87.87 Neigh | 0.45183 | 0.45183 | 0.45183 | 0.0 | 2.24 Comm | 0.42956 | 0.42956 | 0.42956 | 0.0 | 2.13 Output | 0.00047183 | 0.00047183 | 0.00047183 | 0.0 | 0.00 Modify | 0.0022683 | 0.0022683 | 0.0022683 | 0.0 | 0.01 Other | | 1.563 | | | 7.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7388 ave 7388 max 7388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43395 ave 43395 max 43395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43395 Ave neighs/atom = 374.095 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1238531 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238531 -405.29503 -405.29503 -20.259115 -530.0073 598.1517 -128.92175 -405.29503 0 1238600 -405.29529 -405.29529 2.534393 1.8958229 5.5608844 0.14647186 -405.29529 0 1238700 -405.29529 -405.29529 0.97622041 -0.46018483 0.18747493 3.2013711 -405.29529 0 1238800 -405.29529 -405.29529 -0.35584298 -0.25497723 -0.043405755 -0.76914596 -405.29529 0 1238900 -405.29529 -405.29529 -0.0041575817 -0.069155723 0.14738663 -0.090703652 -405.29529 0 1238994 -405.29529 -405.29529 0.00069482388 -0.03162572 -0.026841066 0.060551257 -405.29529 0 Loop time of 9.69885 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 = -405.295027617 -405.295293515 -405.295293515 Force two-norm initial, final = 0.692278 6.28361e-05 Force max component initial, final = 0.510441 5.16806e-05 Final line search alpha, max atom move = 1 5.16806e-05 Iterations, force evaluations = 463 926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4995 | 8.4995 | 8.4995 | 0.0 | 87.63 Neigh | 0.31798 | 0.31798 | 0.31798 | 0.0 | 3.28 Comm | 0.31173 | 0.31173 | 0.31173 | 0.0 | 3.21 Output | 0.00019121 | 0.00019121 | 0.00019121 | 0.0 | 0.00 Modify | 0.0010388 | 0.0010388 | 0.0010388 | 0.0 | 0.01 Other | | 0.5684 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7397 ave 7397 max 7397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43396 ave 43396 max 43396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43396 Ave neighs/atom = 374.103 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1238994 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1238994 -405.27891 -405.27891 45.09122 -625.49734 609.11723 151.65377 -405.27891 0 1239000 -405.27915 -405.27915 -11.351225 25.349631 -47.956737 -11.446568 -405.27915 0 1239100 -405.27918 -405.27918 -3.6293418 -8.205808 -3.6872707 1.0050535 -405.27918 0 1239200 -405.27918 -405.27918 -1.3352607 -0.70357828 -3.3382917 0.036087847 -405.27918 0 1239300 -405.27918 -405.27918 -1.0794883 -1.4590069 -0.5167842 -1.2626737 -405.27918 0 1239400 -405.27918 -405.27918 0.32862744 0.50728645 0.40594688 0.072648997 -405.27918 0 1239500 -405.27918 -405.27918 0.018578081 0.0088117012 0.018839456 0.028083086 -405.27918 0 1239600 -405.27918 -405.27918 0.0066983398 0.017068064 0.0028951516 0.00013180377 -405.27918 0 1239700 -405.27918 -405.27918 0.00011935114 0.00011847164 0.00013037304 0.00010920873 -405.27918 0 1239797 -405.27918 -405.27918 1.1387965e-08 8.44693e-09 8.6382387e-09 1.7078726e-08 -405.27918 0 Loop time of 16.2572 on 1 procs for 803 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.278912306 -405.279178708 -405.279178708 Force two-norm initial, final = 0.757766 2.46952e-11 Force max component initial, final = 0.53383 1.45755e-11 Final line search alpha, max atom move = 1 1.45755e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.732 | 14.732 | 14.732 | 0.0 | 90.62 Neigh | 0.18353 | 0.18353 | 0.18353 | 0.0 | 1.13 Comm | 0.48348 | 0.48348 | 0.48348 | 0.0 | 2.97 Output | 0.00037336 | 0.00037336 | 0.00037336 | 0.0 | 0.00 Modify | 0.0018837 | 0.0018837 | 0.0018837 | 0.0 | 0.01 Other | | 0.856 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7397 ave 7397 max 7397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43374 ave 43374 max 43374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43374 Ave neighs/atom = 373.914 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 : 1239797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1239797 -405.23837 -405.23837 63.343342 -723.22879 590.95183 322.30699 -405.23837 0 1239800 -405.23862 -405.23862 -59.453585 -179.02732 -144.85116 145.51773 -405.23862 0 1239900 -405.23897 -405.23897 -3.7489278 -13.530509 16.323464 -14.039738 -405.23897 0 1240000 -405.23897 -405.23897 3.4041635 0.5098282 5.4722751 4.2303871 -405.23897 0 1240100 -405.23897 -405.23897 -0.35335452 -2.843135 -0.35486612 2.1379376 -405.23897 0 1240200 -405.23897 -405.23897 -0.040811223 -0.23345416 0.12803046 -0.017009966 -405.23897 0 1240300 -405.23897 -405.23897 0.016510667 0.054634496 0.04502421 -0.050126704 -405.23897 0 1240400 -405.23897 -405.23897 -0.012657704 -0.0092488543 -0.0083100003 -0.020414257 -405.23897 0 1240500 -405.23897 -405.23897 -0.0021451291 -0.002937035 -0.0030076399 -0.00049071246 -405.23897 0 1240600 -405.23897 -405.23897 4.6394696e-05 5.4594017e-05 4.3773525e-05 4.0816547e-05 -405.23897 0 1240700 -405.23897 -405.23897 -1.3848728e-08 -1.9077427e-08 -1.0069041e-08 -1.2399714e-08 -405.23897 0 1240795 -405.23897 -405.23897 1.1553692e-08 5.7068159e-09 3.3863695e-09 2.5567891e-08 -405.23897 0 Loop time of 20.5616 on 1 procs for 998 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.238371997 -405.238974353 -405.238974353 Force two-norm initial, final = 0.849575 2.26952e-11 Force max component initial, final = 0.617258 2.182e-11 Final line search alpha, max atom move = 1 2.182e-11 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.062 | 18.062 | 18.062 | 0.0 | 87.84 Neigh | 0.54692 | 0.54692 | 0.54692 | 0.0 | 2.66 Comm | 0.49318 | 0.49318 | 0.49318 | 0.0 | 2.40 Output | 0.00050902 | 0.00050902 | 0.00050902 | 0.0 | 0.00 Modify | 0.022581 | 0.022581 | 0.022581 | 0.0 | 0.11 Other | | 1.437 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7424 ave 7424 max 7424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43382 ave 43382 max 43382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43382 Ave neighs/atom = 373.983 Neighbor list builds = 58 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1240795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1240795 -405.1828 -405.1828 93.252456 -725.01224 548.79604 455.97357 -405.1828 0 1240800 -405.18346 -405.18346 -58.452407 -117.92802 64.759921 -122.18913 -405.18346 0 1240900 -405.18372 -405.18372 3.7864523 9.3652194 3.0944596 -1.1003222 -405.18372 0 1241000 -405.18373 -405.18373 -0.51232039 -0.5826627 0.43325696 -1.3875554 -405.18373 0 1241100 -405.18373 -405.18373 -0.37459994 -1.6355202 -0.82628775 1.3380081 -405.18373 0 1241200 -405.18373 -405.18373 -0.020849412 -0.013871342 -0.29872346 0.25004656 -405.18373 0 1241300 -405.18373 -405.18373 -0.012833197 -0.0067647972 -0.016055446 -0.015679349 -405.18373 0 1241396 -405.18373 -405.18373 0.0036797851 0.0037924159 0.0081440786 -0.00089713932 -405.18373 0 Loop time of 12.6251 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 = -405.182803235 -405.18372604 -405.18372604 Force two-norm initial, final = 0.879507 8.58238e-06 Force max component initial, final = 0.618814 6.94975e-06 Final line search alpha, max atom move = 1 6.94975e-06 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.04 | 11.04 | 11.04 | 0.0 | 87.44 Neigh | 0.45401 | 0.45401 | 0.45401 | 0.0 | 3.60 Comm | 0.29659 | 0.29659 | 0.29659 | 0.0 | 2.35 Output | 0.000314 | 0.000314 | 0.000314 | 0.0 | 0.00 Modify | 0.02176 | 0.02176 | 0.02176 | 0.0 | 0.17 Other | | 0.8127 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1241396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241396 -405.12154 -405.12154 99.63552 -683.45843 473.79466 508.57033 -405.12154 0 1241400 -405.12219 -405.12219 26.888839 -323.86232 -152.48565 557.01449 -405.12219 0 1241500 -405.12258 -405.12258 5.1614496 14.928691 3.3421408 -2.7864825 -405.12258 0 1241600 -405.12259 -405.12259 -1.6063139 -1.0458789 -1.9466422 -1.8264207 -405.12259 0 1241700 -405.12259 -405.12259 -1.036784 -1.3897503 -2.0111997 0.29059797 -405.12259 0 1241800 -405.12259 -405.12259 0.18636838 0.054496069 0.35951148 0.14509758 -405.12259 0 1241900 -405.12259 -405.12259 -0.0017194901 -0.031422122 0.028810403 -0.0025467514 -405.12259 0 1241993 -405.12259 -405.12259 0.0044367935 0.020922201 0.003695133 -0.011306953 -405.12259 0 Loop time of 13.2298 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 = -405.121538229 -405.122594905 -405.122594905 Force two-norm initial, final = 0.846293 2.11022e-05 Force max component initial, final = 0.583395 1.78668e-05 Final line search alpha, max atom move = 1 1.78668e-05 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.046 | 11.046 | 11.046 | 0.0 | 83.49 Neigh | 1.0437 | 1.0437 | 1.0437 | 0.0 | 7.89 Comm | 0.37867 | 0.37867 | 0.37867 | 0.0 | 2.86 Output | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.00 Modify | 0.0013959 | 0.0013959 | 0.0013959 | 0.0 | 0.01 Other | | 0.7603 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7432 ave 7432 max 7432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 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 : 1241993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1241993 -405.06273 -405.06273 102.45696 -588.68519 394.41988 501.63618 -405.06273 0 1242000 -405.06337 -405.06337 23.86863 51.898806 45.069658 -25.362575 -405.06337 0 1242100 -405.06365 -405.06365 -2.08588 -10.142465 1.0885728 2.7962526 -405.06365 0 1242200 -405.06366 -405.06366 1.118973 2.5985056 1.6904818 -0.93206845 -405.06366 0 1242300 -405.06366 -405.06366 0.19025835 0.17311562 0.093008939 0.30465049 -405.06366 0 1242400 -405.06366 -405.06366 0.0092382626 -0.084973534 0.18821949 -0.075531171 -405.06366 0 1242500 -405.06366 -405.06366 0.0050814248 0.0061767411 -0.0066143508 0.015681884 -405.06366 0 1242600 -405.06366 -405.06366 0.0058629408 0.002887826 -0.010228763 0.024929759 -405.06366 0 1242700 -405.06366 -405.06366 -0.00032853001 -0.0016562904 0.00091203705 -0.00024133665 -405.06366 0 1242800 -405.06366 -405.06366 4.3572726e-07 5.006889e-06 -4.5652789e-06 8.6557166e-07 -405.06366 0 1242886 -405.06366 -405.06366 3.375991e-09 -2.9194983e-09 -3.4097517e-10 1.3388446e-08 -405.06366 0 Loop time of 18.2687 on 1 procs for 893 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.062729852 -405.063658324 -405.063658324 Force two-norm initial, final = 0.75586 2.94148e-11 Force max component initial, final = 0.502544 1.14283e-11 Final line search alpha, max atom move = 1 1.14283e-11 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.148 | 16.148 | 16.148 | 0.0 | 88.39 Neigh | 0.24682 | 0.24682 | 0.24682 | 0.0 | 1.35 Comm | 0.48717 | 0.48717 | 0.48717 | 0.0 | 2.67 Output | 0.0004487 | 0.0004487 | 0.0004487 | 0.0 | 0.00 Modify | 0.038676 | 0.038676 | 0.038676 | 0.0 | 0.21 Other | | 1.348 | | | 7.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7421 ave 7421 max 7421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43410 ave 43410 max 43410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43410 Ave neighs/atom = 374.224 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 : 1242886 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1242886 -405.01281 -405.01281 101.30285 -462.02265 304.9564 460.9748 -405.01281 0 1242900 -405.01339 -405.01339 7.0049029 -5.6203593 12.261862 14.373206 -405.01339 0 1243000 -405.01348 -405.01348 -8.9195402 -12.189456 -13.464729 -1.104435 -405.01348 0 1243100 -405.01348 -405.01348 -1.1250962 -1.4360091 0.33923465 -2.2785141 -405.01348 0 1243200 -405.01348 -405.01348 0.6026288 0.24861879 1.3791126 0.18015499 -405.01348 0 1243300 -405.01348 -405.01348 0.077466916 0.10063872 0.20341789 -0.071655869 -405.01348 0 1243400 -405.01348 -405.01348 0.00056160866 0.00091218628 0.0005525505 0.00022008919 -405.01348 0 1243500 -405.01348 -405.01348 -1.0579998e-08 -1.657891e-08 6.8898395e-08 -8.405948e-08 -405.01348 0 1243515 -405.01348 -405.01348 1.3141614e-08 4.0864278e-08 1.2096843e-08 -1.353628e-08 -405.01348 0 Loop time of 13.105 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 = -405.012807204 -405.013483199 -405.013483199 Force two-norm initial, final = 0.628024 3.95582e-11 Force max component initial, final = 0.394448 3.48978e-11 Final line search alpha, max atom move = 1 3.48978e-11 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.525 | 11.525 | 11.525 | 0.0 | 87.94 Neigh | 0.53357 | 0.53357 | 0.53357 | 0.0 | 4.07 Comm | 0.23347 | 0.23347 | 0.23347 | 0.0 | 1.78 Output | 0.00035405 | 0.00035405 | 0.00035405 | 0.0 | 0.00 Modify | 0.017664 | 0.017664 | 0.017664 | 0.0 | 0.13 Other | | 0.7948 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 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 : 1243515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1243515 -404.97632 -404.97632 75.856628 -324.45469 211.48363 340.54094 -404.97632 0 1243600 -404.97667 -404.97667 2.3085858 -7.8754192 7.301688 7.4994887 -404.97667 0 1243700 -404.97668 -404.97668 -1.6666518 -4.6298246 -6.044442 5.6743111 -404.97668 0 1243800 -404.97668 -404.97668 -1.7505823 0.92591489 -2.5117462 -3.6659156 -404.97668 0 1243900 -404.97668 -404.97668 0.0085599451 0.53369695 0.11321787 -0.62123498 -404.97668 0 1244000 -404.97668 -404.97668 0.0067090474 -0.024670697 0.010776522 0.034021317 -404.97668 0 1244100 -404.97668 -404.97668 0.0091604313 -0.02002792 0.025432405 0.022076809 -404.97668 0 1244147 -404.97668 -404.97668 -0.00091058294 -0.0011061784 -0.00086230396 -0.00076326643 -404.97668 0 Loop time of 13.0261 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 = -404.976318725 -404.976680903 -404.976680903 Force two-norm initial, final = 0.450038 1.8207e-06 Force max component initial, final = 0.290757 9.44661e-07 Final line search alpha, max atom move = 1 9.44661e-07 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.405 | 11.405 | 11.405 | 0.0 | 87.55 Neigh | 0.25169 | 0.25169 | 0.25169 | 0.0 | 1.93 Comm | 0.38307 | 0.38307 | 0.38307 | 0.0 | 2.94 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.00 Modify | 0.0014546 | 0.0014546 | 0.0014546 | 0.0 | 0.01 Other | | 0.9847 | | | 7.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 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 : 1244147 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1244147 -404.95636 -404.95636 49.955615 -151.0815 105.47727 195.47108 -404.95636 0 1244200 -404.95647 -404.95647 -7.3095986 -4.6932267 -12.359899 -4.8756706 -404.95647 0 1244300 -404.95647 -404.95647 1.5693795 5.0339241 -0.42427422 0.098488443 -404.95647 0 1244400 -404.95647 -404.95647 1.2932452 2.0446254 1.6340032 0.2011071 -404.95647 0 1244500 -404.95647 -404.95647 0.17784139 0.40720919 -0.86990494 0.99621992 -404.95647 0 1244600 -404.95647 -404.95647 -0.1164324 -0.24177527 -0.17851019 0.07098826 -404.95647 0 1244700 -404.95647 -404.95647 0.015403945 -0.018151865 0.0046499715 0.059713729 -404.95647 0 1244800 -404.95647 -404.95647 -0.0080331823 0.0003271623 0.0025355836 -0.026962293 -404.95647 0 1244900 -404.95647 -404.95647 -0.00028788344 0.011920524 -0.00328937 -0.0094948042 -404.95647 0 1245000 -404.95647 -404.95647 -8.2017332e-07 -8.2082974e-07 -7.3169462e-07 -9.079956e-07 -404.95647 0 1245100 -404.95647 -404.95647 -8.4876423e-09 -6.1416921e-09 -3.3198803e-08 1.3877568e-08 -404.95647 0 1245200 -404.95647 -404.95647 1.0299237e-08 1.3427246e-08 1.3478699e-08 3.991767e-09 -404.95647 0 1245299 -404.95647 -404.95647 -1.1298313e-09 4.9975944e-09 -3.5204152e-09 -4.8666729e-09 -404.95647 0 Loop time of 23.3182 on 1 procs for 1152 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.956362438 -404.956474957 -404.956474957 Force two-norm initial, final = 0.235152 7.0063e-12 Force max component initial, final = 0.166905 4.2677e-12 Final line search alpha, max atom move = 1 4.2677e-12 Iterations, force evaluations = 1152 2304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.025 | 21.025 | 21.025 | 0.0 | 90.16 Neigh | 0.20254 | 0.20254 | 0.20254 | 0.0 | 0.87 Comm | 0.61191 | 0.61191 | 0.61191 | 0.0 | 2.62 Output | 0.00053573 | 0.00053573 | 0.00053573 | 0.0 | 0.00 Modify | 0.0025911 | 0.0025911 | 0.0025911 | 0.0 | 0.01 Other | | 1.476 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43418 ave 43418 max 43418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43418 Ave neighs/atom = 374.293 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 : 1245299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245299 -404.95421 -404.95421 15.819137 1.2033904 12.225116 34.028905 -404.95421 0 1245300 -404.95421 -404.95421 -8.7445134 -11.050405 -7.8275041 -7.3556314 -404.95421 0 1245400 -404.95422 -404.95422 -1.1052918 0.069315076 -3.8199035 0.43471315 -404.95422 0 1245500 -404.95422 -404.95422 1.8262106 2.5800291 1.5661333 1.3324693 -404.95422 0 1245600 -404.95422 -404.95422 -0.95806058 -0.58342122 -1.000303 -1.2904575 -404.95422 0 1245693 -404.95422 -404.95422 -0.02848228 -0.086170564 -0.043176635 0.043900359 -404.95422 0 Loop time of 7.93356 on 1 procs for 394 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.954213284 -404.954223326 -404.954223326 Force two-norm initial, final = 0.0340702 0.000110821 Force max component initial, final = 0.029057 7.35812e-05 Final line search alpha, max atom move = 1 7.35812e-05 Iterations, force evaluations = 394 788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1661 | 7.1661 | 7.1661 | 0.0 | 90.33 Neigh | 0.028804 | 0.028804 | 0.028804 | 0.0 | 0.36 Comm | 0.13525 | 0.13525 | 0.13525 | 0.0 | 1.70 Output | 0.00017428 | 0.00017428 | 0.00017428 | 0.0 | 0.00 Modify | 0.00089455 | 0.00089455 | 0.00089455 | 0.0 | 0.01 Other | | 0.6024 | | | 7.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43438 ave 43438 max 43438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43438 Ave neighs/atom = 374.466 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 : 1245693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1245693 -404.97019 -404.97019 -40.80403 121.15378 -90.473756 -153.09212 -404.97019 0 1245700 -404.97024 -404.97024 5.7426107 1.5279825 19.140395 -3.4405455 -404.97024 0 1245800 -404.97027 -404.97027 3.6304748 1.1735808 0.37426559 9.3435779 -404.97027 0 1245900 -404.97027 -404.97027 0.047181784 -0.17125883 -0.50058821 0.81339239 -404.97027 0 1246000 -404.97027 -404.97027 0.062082298 0.4814758 0.20506493 -0.50029384 -404.97027 0 1246100 -404.97027 -404.97027 -0.14532394 -0.18277442 -0.14108875 -0.11210864 -404.97027 0 1246200 -404.97027 -404.97027 -0.0023643353 -0.031048949 0.016441116 0.0075148266 -404.97027 0 1246300 -404.97027 -404.97027 0.014478432 0.0009711697 0.0097797343 0.032684392 -404.97027 0 1246311 -404.97027 -404.97027 0.038104824 0.015929895 0.053849508 0.044535071 -404.97027 0 Loop time of 12.7428 on 1 procs for 618 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 = -404.97018941 -404.970270861 -404.970270861 Force two-norm initial, final = 0.189023 6.17444e-05 Force max component initial, final = 0.130726 4.59824e-05 Final line search alpha, max atom move = 1 4.59824e-05 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.259 | 11.259 | 11.259 | 0.0 | 88.36 Neigh | 0.21129 | 0.21129 | 0.21129 | 0.0 | 1.66 Comm | 0.31074 | 0.31074 | 0.31074 | 0.0 | 2.44 Output | 0.00034761 | 0.00034761 | 0.00034761 | 0.0 | 0.00 Modify | 0.00137 | 0.00137 | 0.00137 | 0.0 | 0.01 Other | | 0.9597 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7439 ave 7439 max 7439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43450 ave 43450 max 43450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43450 Ave neighs/atom = 374.569 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 : 1246311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246311 -405.00311 -405.00311 -73.400843 278.3812 -196.72243 -301.8613 -405.00311 0 1246400 -405.00341 -405.00341 1.6848974 13.293833 -7.228211 -1.0109297 -405.00341 0 1246500 -405.00341 -405.00341 0.14488779 -1.1878117 3.2736835 -1.6512084 -405.00341 0 1246600 -405.00341 -405.00341 0.38815931 1.0717083 1.7612968 -1.6685272 -405.00341 0 1246700 -405.00341 -405.00341 -0.27180383 0.023024684 -0.32003238 -0.51840379 -405.00341 0 1246800 -405.00341 -405.00341 -0.014732396 0.065122301 -0.093841948 -0.015477539 -405.00341 0 1246900 -405.00341 -405.00341 -0.0054320238 -0.0040722251 -0.0023416342 -0.0098822122 -405.00341 0 1246996 -405.00341 -405.00341 -0.001172181 0.0014951869 -0.0039080439 -0.0011036859 -405.00341 0 Loop time of 13.9277 on 1 procs for 685 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.003112037 -405.003413779 -405.003413779 Force two-norm initial, final = 0.397979 3.81732e-06 Force max component initial, final = 0.257752 3.33708e-06 Final line search alpha, max atom move = 1 3.33708e-06 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.356 | 12.356 | 12.356 | 0.0 | 88.71 Neigh | 0.2455 | 0.2455 | 0.2455 | 0.0 | 1.76 Comm | 0.33347 | 0.33347 | 0.33347 | 0.0 | 2.39 Output | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.00 Modify | 0.042277 | 0.042277 | 0.042277 | 0.0 | 0.30 Other | | 0.9506 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7440 ave 7440 max 7440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43468 ave 43468 max 43468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43468 Ave neighs/atom = 374.724 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 : 1246996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1246996 -405.05008 -405.05008 -96.73443 424.63246 -284.82238 -430.01338 -405.05008 0 1247000 -405.05044 -405.05044 255.27706 349.31973 85.245107 331.26633 -405.05044 0 1247100 -405.05069 -405.05069 -2.0882337 -6.2055415 -5.8664614 5.8073018 -405.05069 0 1247200 -405.05069 -405.05069 7.2877078 8.7491048 4.1549714 8.9590472 -405.05069 0 1247300 -405.05069 -405.05069 0.53735003 1.2166624 -0.5290099 0.92439759 -405.05069 0 1247400 -405.05069 -405.05069 -0.29044207 -0.65610924 -0.43097839 0.21576143 -405.05069 0 1247500 -405.05069 -405.05069 0.004860941 0.0060645658 0.0059638644 0.0025543929 -405.05069 0 1247600 -405.05069 -405.05069 2.1389371e-05 0.00010573443 0.00014926136 -0.00019082768 -405.05069 0 1247700 -405.05069 -405.05069 4.0754329e-08 1.042776e-06 -1.3625295e-06 4.4201653e-07 -405.05069 0 1247800 -405.05069 -405.05069 -1.1542959e-09 -1.9251406e-08 1.5989695e-08 -2.0117741e-10 -405.05069 0 1247834 -405.05069 -405.05069 -1.6193471e-08 5.4252839e-08 -3.6774557e-08 -6.6058695e-08 -405.05069 0 Loop time of 17.1754 on 1 procs for 838 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.050082401 -405.050692216 -405.050692216 Force two-norm initial, final = 0.582758 8.31688e-11 Force max component initial, final = 0.367156 5.64066e-11 Final line search alpha, max atom move = 1 5.64066e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.102 | 15.102 | 15.102 | 0.0 | 87.93 Neigh | 0.5297 | 0.5297 | 0.5297 | 0.0 | 3.08 Comm | 0.4711 | 0.4711 | 0.4711 | 0.0 | 2.74 Output | 0.00045085 | 0.00045085 | 0.00045085 | 0.0 | 0.00 Modify | 0.0018861 | 0.0018861 | 0.0018861 | 0.0 | 0.01 Other | | 1.07 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7442 ave 7442 max 7442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43500 ave 43500 max 43500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43500 Ave neighs/atom = 375 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1247834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1247834 -405.10675 -405.10675 -117.45469 541.37732 -380.98659 -512.7548 -405.10675 0 1247900 -405.10762 -405.10762 -6.6442063 -37.515592 -37.056299 54.639272 -405.10762 0 1248000 -405.10764 -405.10764 0.045294121 -4.679526 0.26271557 4.5526928 -405.10764 0 1248100 -405.10764 -405.10764 0.53996069 1.8479016 -0.25265553 0.024635979 -405.10764 0 1248200 -405.10764 -405.10764 0.45486525 0.47650331 0.37272944 0.51536298 -405.10764 0 1248300 -405.10764 -405.10764 -0.18139452 0.0035273035 -0.57099034 0.02327949 -405.10764 0 1248400 -405.10764 -405.10764 -0.015391722 -0.035118584 0.012755836 -0.023812418 -405.10764 0 1248500 -405.10764 -405.10764 0.008994575 0.049357688 0.0026709322 -0.025044895 -405.10764 0 1248600 -405.10764 -405.10764 -4.7581637e-06 -4.2679005e-06 3.0943129e-06 -1.3100903e-05 -405.10764 0 1248678 -405.10764 -405.10764 1.6461495e-08 1.6129438e-08 1.1156956e-08 2.209809e-08 -405.10764 0 Loop time of 17.3984 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 = -405.106749725 -405.107643233 -405.107643233 Force two-norm initial, final = 0.728984 2.98132e-11 Force max component initial, final = 0.462207 1.88681e-11 Final line search alpha, max atom move = 1 1.88681e-11 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.344 | 15.344 | 15.344 | 0.0 | 88.19 Neigh | 0.55676 | 0.55676 | 0.55676 | 0.0 | 3.20 Comm | 0.52941 | 0.52941 | 0.52941 | 0.0 | 3.04 Output | 0.00038719 | 0.00038719 | 0.00038719 | 0.0 | 0.00 Modify | 0.0019188 | 0.0019188 | 0.0019188 | 0.0 | 0.01 Other | | 0.966 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43528 ave 43528 max 43528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43528 Ave neighs/atom = 375.241 Neighbor list builds = 60 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1248678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1248678 -405.16733 -405.16733 -102.93991 658.31558 -445.68261 -521.45268 -405.16733 0 1248700 -405.1682 -405.1682 25.920249 15.657786 49.633762 12.469199 -405.1682 0 1248800 -405.16834 -405.16834 -0.20241899 -3.5899572 1.2392323 1.7434679 -405.16834 0 1248900 -405.16835 -405.16835 -3.6683133 -4.3188675 -5.6731178 -1.0129547 -405.16835 0 1249000 -405.16835 -405.16835 1.1015014 2.8291013 2.8149693 -2.3395664 -405.16835 0 1249100 -405.16835 -405.16835 -0.019580037 0.58105945 0.14961089 -0.78941044 -405.16835 0 1249200 -405.16835 -405.16835 0.0053392918 -0.017818737 -0.011398255 0.045234867 -405.16835 0 1249300 -405.16835 -405.16835 -0.022440713 -0.0072375326 -0.02908628 -0.030998325 -405.16835 0 1249400 -405.16835 -405.16835 6.3064432e-05 0.0014376144 -0.0013067202 5.8299093e-05 -405.16835 0 1249500 -405.16835 -405.16835 6.4628555e-08 1.2478289e-08 1.2975621e-07 5.1651165e-08 -405.16835 0 1249513 -405.16835 -405.16835 -1.1432536e-08 -1.1606479e-08 -1.115888e-08 -1.1532249e-08 -405.16835 0 Loop time of 17.3811 on 1 procs for 835 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.167326022 -405.168346261 -405.168346261 Force two-norm initial, final = 0.825351 2.42748e-11 Force max component initial, final = 0.561993 9.90401e-12 Final line search alpha, max atom move = 1 9.90401e-12 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.223 | 15.223 | 15.223 | 0.0 | 87.58 Neigh | 0.68278 | 0.68278 | 0.68278 | 0.0 | 3.93 Comm | 0.43597 | 0.43597 | 0.43597 | 0.0 | 2.51 Output | 0.0004437 | 0.0004437 | 0.0004437 | 0.0 | 0.00 Modify | 0.022267 | 0.022267 | 0.022267 | 0.0 | 0.13 Other | | 1.017 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43544 ave 43544 max 43544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43544 Ave neighs/atom = 375.379 Neighbor list builds = 74 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1249513 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1249513 -405.224 -405.224 -82.834926 713.28419 -513.95583 -447.83313 -405.224 0 1249600 -405.22492 -405.22492 34.280819 45.417275 44.149656 13.275525 -405.22492 0 1249700 -405.22493 -405.22493 -1.4714497 -0.99852093 -2.1096957 -1.3061326 -405.22493 0 1249800 -405.22493 -405.22493 2.1508661 2.1663142 2.5442889 1.7419954 -405.22493 0 1249900 -405.22493 -405.22493 -0.0089628305 1.4948805 0.10917403 -1.6309431 -405.22493 0 1250000 -405.22493 -405.22493 -0.45243429 -0.13011882 -0.76326552 -0.46391854 -405.22493 0 1250100 -405.22493 -405.22493 -0.034591223 -0.10773974 0.2112834 -0.20731733 -405.22493 0 1250188 -405.22493 -405.22493 -0.012653624 -0.024136986 -0.00023806793 -0.013585817 -405.22493 0 Loop time of 13.8783 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 = -405.224000901 -405.22493277 -405.22493277 Force two-norm initial, final = 0.853574 2.63394e-05 Force max component initial, final = 0.608863 2.0594e-05 Final line search alpha, max atom move = 1 2.0594e-05 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.218 | 12.218 | 12.218 | 0.0 | 88.03 Neigh | 0.35334 | 0.35334 | 0.35334 | 0.0 | 2.55 Comm | 0.33413 | 0.33413 | 0.33413 | 0.0 | 2.41 Output | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.00 Modify | 0.021889 | 0.021889 | 0.021889 | 0.0 | 0.16 Other | | 0.951 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7424 ave 7424 max 7424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43558 ave 43558 max 43558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43558 Ave neighs/atom = 375.5 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1250188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250188 -405.26759 -405.26759 -70.247396 720.11614 -571.22532 -359.63301 -405.26759 0 1250200 -405.26814 -405.26814 -20.208683 37.390211 8.7444151 -106.76067 -405.26814 0 1250300 -405.26824 -405.26824 1.7973688 3.3929405 4.7483206 -2.7491546 -405.26824 0 1250400 -405.26824 -405.26824 -1.1575052 -1.6958922 -1.4993723 -0.27725115 -405.26824 0 1250500 -405.26824 -405.26824 0.57153238 -0.0068342292 -0.1029576 1.824389 -405.26824 0 1250600 -405.26824 -405.26824 1.3034627 1.3133787 1.1446444 1.4523649 -405.26824 0 1250700 -405.26824 -405.26824 0.047442293 0.093781984 0.1532563 -0.10471141 -405.26824 0 1250775 -405.26824 -405.26824 0.018565091 0.012428995 0.0095362525 0.033730026 -405.26824 0 Loop time of 12.423 on 1 procs for 587 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.267592314 -405.268238407 -405.268238407 Force two-norm initial, final = 0.8493 3.25882e-05 Force max component initial, final = 0.614644 2.8792e-05 Final line search alpha, max atom move = 1 2.8792e-05 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.824 | 10.824 | 10.824 | 0.0 | 87.13 Neigh | 0.56752 | 0.56752 | 0.56752 | 0.0 | 4.57 Comm | 0.2684 | 0.2684 | 0.2684 | 0.0 | 2.16 Output | 0.00028658 | 0.00028658 | 0.00028658 | 0.0 | 0.00 Modify | 0.0012996 | 0.0012996 | 0.0012996 | 0.0 | 0.01 Other | | 0.7612 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7406 ave 7406 max 7406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43564 ave 43564 max 43564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43564 Ave neighs/atom = 375.552 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 : 1250775 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1250775 -405.28848 -405.28848 -46.190105 641.07738 -598.63184 -181.01585 -405.28848 0 1250800 -405.28876 -405.28876 9.7286733 60.396619 -31.874888 0.66428876 -405.28876 0 1250900 -405.28878 -405.28878 -0.90129571 -1.4763593 -4.3769801 3.1494522 -405.28878 0 1251000 -405.28878 -405.28878 2.2628731 0.96721483 2.5186907 3.3027138 -405.28878 0 1251100 -405.28878 -405.28878 -1.3124884 -3.2158154 0.11654849 -0.83819832 -405.28878 0 1251200 -405.28878 -405.28878 -0.015771079 -0.10116819 0.17739039 -0.12353544 -405.28878 0 1251300 -405.28878 -405.28878 -0.0018633431 -0.0014903611 -0.001908971 -0.0021906971 -405.28878 0 1251400 -405.28878 -405.28878 -5.3260638e-07 -1.5704057e-06 6.0810359e-07 -6.3551698e-07 -405.28878 0 1251429 -405.28878 -405.28878 3.7996577e-08 -8.4188256e-07 7.4293871e-07 2.1293358e-07 -405.28878 0 Loop time of 13.4537 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 = -405.288476637 -405.288782195 -405.288782195 Force two-norm initial, final = 0.766402 1.09448e-09 Force max component initial, final = 0.547153 7.18254e-10 Final line search alpha, max atom move = 1 7.18254e-10 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.89 | 11.89 | 11.89 | 0.0 | 88.38 Neigh | 0.20157 | 0.20157 | 0.20157 | 0.0 | 1.50 Comm | 0.35558 | 0.35558 | 0.35558 | 0.0 | 2.64 Output | 0.00039601 | 0.00039601 | 0.00039601 | 0.0 | 0.00 Modify | 0.0015216 | 0.0015216 | 0.0015216 | 0.0 | 0.01 Other | | 1.005 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7406 ave 7406 max 7406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43588 ave 43588 max 43588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43588 Ave neighs/atom = 375.759 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1251429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1251429 -405.27832 -405.27832 1.4693087 559.95592 -610.67194 55.123949 -405.27832 0 1251500 -405.27855 -405.27855 3.8370589 0.91139371 7.7655926 2.8341904 -405.27855 0 1251600 -405.27855 -405.27855 -0.16072265 0.68956329 -0.32697213 -0.84475912 -405.27855 0 1251700 -405.27855 -405.27855 -0.025525187 -0.099876052 -0.16451976 0.18782026 -405.27855 0 1251800 -405.27855 -405.27855 -0.092256367 -0.23069927 0.16518482 -0.21125465 -405.27855 0 1251900 -405.27855 -405.27855 -0.00022985246 0.002032527 0.0087280197 -0.011450104 -405.27855 0 1252000 -405.27855 -405.27855 -0.00096909738 0.0011300045 -0.0034660401 -0.00057125656 -405.27855 0 1252100 -405.27855 -405.27855 -0.0012266566 -0.0016979637 -0.00094392689 -0.0010380791 -405.27855 0 1252200 -405.27855 -405.27855 2.7824313e-07 -4.1190568e-06 4.6031588e-06 3.5062736e-07 -405.27855 0 1252300 -405.27855 -405.27855 1.3320584e-07 1.3570436e-07 1.8041356e-07 8.34996e-08 -405.27855 0 1252303 -405.27855 -405.27855 1.6636915e-08 -4.8190291e-08 9.781924e-08 2.8179761e-10 -405.27855 0 Loop time of 17.7134 on 1 procs for 874 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.278315169 -405.278549077 -405.278549077 Force two-norm initial, final = 0.709505 1.04784e-10 Force max component initial, final = 0.521184 8.35165e-11 Final line search alpha, max atom move = 1 8.35165e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.2 | 16.2 | 16.2 | 0.0 | 91.46 Neigh | 0.070994 | 0.070994 | 0.070994 | 0.0 | 0.40 Comm | 0.30988 | 0.30988 | 0.30988 | 0.0 | 1.75 Output | 0.020808 | 0.020808 | 0.020808 | 0.0 | 0.12 Modify | 0.0020092 | 0.0020092 | 0.0020092 | 0.0 | 0.01 Other | | 1.11 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7387 ave 7387 max 7387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43580 ave 43580 max 43580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43580 Ave neighs/atom = 375.69 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 : 1252303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1252303 -405.23108 -405.23108 76.232062 422.76357 -587.56948 393.50209 -405.23108 0 1252400 -405.23174 -405.23174 -7.2200594 -7.2323053 -16.459046 2.0311729 -405.23174 0 1252500 -405.23175 -405.23175 -0.35475282 -1.3870937 -0.28262314 0.60545843 -405.23175 0 1252600 -405.23175 -405.23175 -0.38595611 1.3028712 1.7404694 -4.2012089 -405.23175 0 1252700 -405.23175 -405.23175 -0.32614092 -0.40941132 -0.17364856 -0.39536288 -405.23175 0 1252800 -405.23175 -405.23175 0.015644539 0.23844656 -0.12159755 -0.069915388 -405.23175 0 1252900 -405.23175 -405.23175 -0.0019282221 0.003461409 0.0019224742 -0.011168549 -405.23175 0 1253000 -405.23175 -405.23175 -0.00050514522 0.00094910882 -0.00034037163 -0.0021241729 -405.23175 0 1253100 -405.23175 -405.23175 -1.6409685e-08 6.8685975e-08 -2.4567925e-08 -9.3347104e-08 -405.23175 0 1253200 -405.23175 -405.23175 -2.719125e-08 -1.5805933e-08 -5.5507851e-08 -1.0259965e-08 -405.23175 0 1253220 -405.23175 -405.23175 -1.005226e-08 3.2179316e-08 -1.9688357e-09 -6.036726e-08 -405.23175 0 Loop time of 19.1103 on 1 procs for 917 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.231075216 -405.23175012 -405.23175012 Force two-norm initial, final = 0.713527 5.96009e-11 Force max component initial, final = 0.501412 5.15113e-11 Final line search alpha, max atom move = 1 5.15113e-11 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.91 | 16.91 | 16.91 | 0.0 | 88.49 Neigh | 0.54156 | 0.54156 | 0.54156 | 0.0 | 2.83 Comm | 0.4137 | 0.4137 | 0.4137 | 0.0 | 2.16 Output | 0.00047398 | 0.00047398 | 0.00047398 | 0.0 | 0.00 Modify | 0.0020709 | 0.0020709 | 0.0020709 | 0.0 | 0.01 Other | | 1.243 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7396 ave 7396 max 7396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43569 ave 43569 max 43569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43569 Ave neighs/atom = 375.595 Neighbor list builds = 72 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 : 1253220 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1253220 -405.145 -405.145 167.18021 257.12421 -529.2428 773.6592 -405.145 0 1253300 -405.14689 -405.14689 29.73574 77.064995 23.404773 -11.262547 -405.14689 0 1253400 -405.14693 -405.14693 -3.0333114 0.052453043 -11.318957 2.1665699 -405.14693 0 1253500 -405.14693 -405.14693 0.53338709 1.3684603 -0.45076423 0.68246523 -405.14693 0 1253600 -405.14693 -405.14693 1.4419278 1.2821057 1.7462539 1.2974239 -405.14693 0 1253700 -405.14693 -405.14693 0.022258415 0.28364576 0.014650134 -0.23152065 -405.14693 0 1253800 -405.14693 -405.14693 0.13373115 0.047562322 0.0014120198 0.35221911 -405.14693 0 1253900 -405.14693 -405.14693 -0.074279664 -0.12765154 -0.070677751 -0.0245097 -405.14693 0 1254000 -405.14693 -405.14693 -0.0071991913 0.033521557 -0.0695623 0.014443169 -405.14693 0 1254003 -405.14693 -405.14693 0.042636047 -0.032600447 0.017340126 0.14316846 -405.14693 0 Loop time of 16.6942 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 = -405.144999952 -405.14693465 -405.14693465 Force two-norm initial, final = 0.858501 0.000130651 Force max component initial, final = 0.660255 0.000122164 Final line search alpha, max atom move = 1 0.000122164 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.855 | 13.855 | 13.855 | 0.0 | 82.99 Neigh | 0.88257 | 0.88257 | 0.88257 | 0.0 | 5.29 Comm | 0.51643 | 0.51643 | 0.51643 | 0.0 | 3.09 Output | 0.00038147 | 0.00038147 | 0.00038147 | 0.0 | 0.00 Modify | 0.0017788 | 0.0017788 | 0.0017788 | 0.0 | 0.01 Other | | 1.438 | | | 8.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7395 ave 7395 max 7395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43522 ave 43522 max 43522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43522 Ave neighs/atom = 375.19 Neighbor list builds = 102 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1254003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254003 -405.02311 -405.02311 236.46126 78.253843 -464.63121 1095.7611 -405.02311 0 1254100 -405.02686 -405.02686 42.030732 71.036752 -16.259086 71.31453 -405.02686 0 1254200 -405.0269 -405.0269 -0.052577496 7.2121682 -5.2903732 -2.0795274 -405.0269 0 1254300 -405.0269 -405.0269 2.4380939 -1.3917292 3.4208206 5.2851904 -405.0269 0 1254400 -405.0269 -405.0269 0.043782378 0.62547927 0.56667088 -1.060803 -405.0269 0 1254500 -405.0269 -405.0269 -0.1110863 0.32583151 -0.052908864 -0.60618154 -405.0269 0 1254600 -405.0269 -405.0269 -0.017193489 -0.019144753 0.097017859 -0.12945357 -405.0269 0 1254700 -405.0269 -405.0269 0.019523746 0.054636642 -0.0071660818 0.011100679 -405.0269 0 1254800 -405.0269 -405.0269 2.428567e-07 1.7079898e-06 -5.5727225e-07 -4.2214749e-07 -405.0269 0 1254880 -405.0269 -405.0269 1.5137484e-08 5.9955796e-08 1.1389922e-07 -1.2844257e-07 -405.0269 0 Loop time of 18.5837 on 1 procs for 877 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.023112638 -405.026902982 -405.026902982 Force two-norm initial, final = 1.06586 2.93034e-10 Force max component initial, final = 0.935261 1.09608e-10 Final line search alpha, max atom move = 1 1.09608e-10 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.205 | 16.205 | 16.205 | 0.0 | 87.20 Neigh | 0.85423 | 0.85423 | 0.85423 | 0.0 | 4.60 Comm | 0.59292 | 0.59292 | 0.59292 | 0.0 | 3.19 Output | 0.02079 | 0.02079 | 0.02079 | 0.0 | 0.11 Modify | 0.022475 | 0.022475 | 0.022475 | 0.0 | 0.12 Other | | 0.888 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7394 ave 7394 max 7394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43478 ave 43478 max 43478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43478 Ave neighs/atom = 374.81 Neighbor list builds = 106 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1254880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1254880 -404.87283 -404.87283 275.32178 -120.85431 -404.02066 1350.8403 -404.87283 0 1254900 -404.8779 -404.8779 -119.42317 -53.504267 -24.429633 -280.33562 -404.8779 0 1255000 -404.87851 -404.87851 -5.0239458 -12.598057 -4.7332494 2.259469 -404.87851 0 1255100 -404.87851 -404.87851 -1.909789 -5.5497524 -5.152884 4.9732695 -404.87851 0 1255200 -404.87851 -404.87851 1.1384784 3.3546726 0.66234943 -0.60158684 -404.87851 0 1255300 -404.87851 -404.87851 -1.3179868 -2.0924428 -1.7884599 -0.073057651 -404.87851 0 1255400 -404.87851 -404.87851 -0.20034032 -0.99358196 -0.40495222 0.79751321 -404.87851 0 1255500 -404.87851 -404.87851 0.043809408 0.011439753 0.016702259 0.10328621 -404.87851 0 1255600 -404.87851 -404.87851 -0.015926216 0.12687857 0.07963726 -0.25429448 -404.87851 0 1255700 -404.87851 -404.87851 -0.0031209691 -0.004114315 -0.003433872 -0.0018147205 -404.87851 0 1255800 -404.87851 -404.87851 -0.00014397697 0.00020012795 0.00069887083 -0.0013309297 -404.87851 0 1255847 -404.87851 -404.87851 0.0003969276 0.0013861765 -0.0027535847 0.002558191 -404.87851 0 Loop time of 20.1411 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 = -404.872829226 -404.878513408 -404.878513408 Force two-norm initial, final = 1.27069 3.77156e-06 Force max component initial, final = 1.15321 2.35155e-06 Final line search alpha, max atom move = 1 2.35155e-06 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.689 | 17.689 | 17.689 | 0.0 | 87.83 Neigh | 0.56822 | 0.56822 | 0.56822 | 0.0 | 2.82 Comm | 0.50787 | 0.50787 | 0.50787 | 0.0 | 2.52 Output | 0.00045371 | 0.00045371 | 0.00045371 | 0.0 | 0.00 Modify | 0.022559 | 0.022559 | 0.022559 | 0.0 | 0.11 Other | | 1.353 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7384 ave 7384 max 7384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43466 ave 43466 max 43466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43466 Ave neighs/atom = 374.707 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1255847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1255847 -404.70359 -404.70359 349.70337 -263.68668 -324.83857 1637.6353 -404.70359 0 1255900 -404.71089 -404.71089 3.7009694 35.575598 14.536643 -39.009333 -404.71089 0 1256000 -404.71106 -404.71106 3.1389927 -2.2460033 15.296972 -3.6339905 -404.71106 0 1256100 -404.71107 -404.71107 7.1581683 10.304872 -3.0709635 14.240597 -404.71107 0 1256200 -404.71107 -404.71107 -4.0781907 -8.0897925 4.7972752 -8.9420548 -404.71107 0 1256300 -404.71107 -404.71107 0.54696222 1.0092315 1.4328448 -0.80118969 -404.71107 0 1256400 -404.71107 -404.71107 0.60533557 0.57362355 0.59020939 0.65217378 -404.71107 0 1256500 -404.71107 -404.71107 0.13294387 -0.040489081 0.024367225 0.41495345 -404.71107 0 1256600 -404.71107 -404.71107 -0.01351562 -0.0016846296 0.017050061 -0.055912292 -404.71107 0 1256614 -404.71107 -404.71107 0.062891886 0.11268152 0.075280562 0.00071357096 -404.71107 0 Loop time of 16.7556 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 = -404.70359404 -404.711070944 -404.711070944 Force two-norm initial, final = 1.51252 0.000116281 Force max component initial, final = 1.39836 9.62628e-05 Final line search alpha, max atom move = 1 9.62628e-05 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.072 | 14.072 | 14.072 | 0.0 | 83.98 Neigh | 1.2645 | 1.2645 | 1.2645 | 0.0 | 7.55 Comm | 0.46417 | 0.46417 | 0.46417 | 0.0 | 2.77 Output | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 0.00 Modify | 0.0018306 | 0.0018306 | 0.0018306 | 0.0 | 0.01 Other | | 0.9527 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7384 ave 7384 max 7384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43458 ave 43458 max 43458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43458 Ave neighs/atom = 374.638 Neighbor list builds = 156 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1256614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1256614 -404.52588 -404.52588 365.32271 -385.78973 -269.71048 1751.4683 -404.52588 0 1256700 -404.53408 -404.53408 -12.623012 -68.027046 9.5490333 20.608978 -404.53408 0 1256800 -404.53419 -404.53419 -0.18582976 4.6189764 -4.7852102 -0.39125541 -404.53419 0 1256900 -404.53419 -404.53419 -1.5632862 -3.6194473 0.48719912 -1.5576104 -404.53419 0 1257000 -404.53419 -404.53419 0.92997867 1.056708 1.2033673 0.52986066 -404.53419 0 1257100 -404.53419 -404.53419 -0.93031166 -4.2461205 4.9953634 -3.5401779 -404.53419 0 1257200 -404.53419 -404.53419 -0.3206807 -0.076561939 -0.45790305 -0.42757713 -404.53419 0 1257300 -404.53419 -404.53419 0.11015323 0.09948845 0.098405991 0.13256525 -404.53419 0 1257381 -404.53419 -404.53419 -0.053540725 -0.026372378 -0.0056986848 -0.12855111 -404.53419 0 Loop time of 16.4739 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 = -404.525875118 -404.534190941 -404.534190941 Force two-norm initial, final = 1.62239 0.000140685 Force max component initial, final = 1.496 0.000109775 Final line search alpha, max atom move = 1 0.000109775 Iterations, force evaluations = 767 1534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.867 | 13.867 | 13.867 | 0.0 | 84.18 Neigh | 1.1965 | 1.1965 | 1.1965 | 0.0 | 7.26 Comm | 0.39456 | 0.39456 | 0.39456 | 0.0 | 2.40 Output | 0.00034142 | 0.00034142 | 0.00034142 | 0.0 | 0.00 Modify | 0.0017459 | 0.0017459 | 0.0017459 | 0.0 | 0.01 Other | | 1.013 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7393 ave 7393 max 7393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43423 ave 43423 max 43423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43423 Ave neighs/atom = 374.336 Neighbor list builds = 128 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1257381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1257381 -404.34836 -404.34836 354.31262 -491.47972 -213.19082 1767.6084 -404.34836 0 1257400 -404.35573 -404.35573 26.248949 72.249776 203.27272 -196.77565 -404.35573 0 1257500 -404.35667 -404.35667 -3.3161189 1.7734353 -6.3369276 -5.3848644 -404.35667 0 1257600 -404.35667 -404.35667 0.57215396 0.71283889 -1.1117239 2.1153468 -404.35667 0 1257700 -404.35667 -404.35667 1.0389799 -0.041579951 1.689555 1.4689647 -404.35667 0 1257800 -404.35667 -404.35667 -0.44254821 0.56934208 0.0064081456 -1.9033949 -404.35667 0 1257900 -404.35667 -404.35667 -1.0106047 0.36996108 -2.6887717 -0.71300344 -404.35667 0 1258000 -404.35667 -404.35667 0.032029133 0.11007435 0.40197305 -0.41596 -404.35667 0 1258100 -404.35667 -404.35667 0.038742978 0.68012056 0.079237731 -0.64312936 -404.35667 0 1258200 -404.35667 -404.35667 -0.66444701 -1.7879492 -0.79347542 0.58808357 -404.35667 0 1258300 -404.35667 -404.35667 0.25196691 0.4076412 0.27928976 0.068969781 -404.35667 0 1258400 -404.35667 -404.35667 0.32207902 0.42372243 0.43089483 0.11161981 -404.35667 0 1258500 -404.35667 -404.35667 0.10012791 0.14124567 0.1451585 0.01397955 -404.35667 0 1258600 -404.35667 -404.35667 -0.35868556 -0.31129074 -0.60462956 -0.16013636 -404.35667 0 1258700 -404.35667 -404.35667 -0.31804183 -0.38653785 -0.38895355 -0.17863407 -404.35667 0 1258800 -404.35667 -404.35667 0.13073705 0.26862503 0.2801812 -0.15659508 -404.35667 0 1258900 -404.35667 -404.35667 0.059218328 0.071375333 0.08917694 0.017102711 -404.35667 0 1258914 -404.35667 -404.35667 -0.078360434 -0.090369546 -0.10150214 -0.043209619 -404.35667 0 Loop time of 31.4379 on 1 procs for 1533 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.348356005 -404.356670404 -404.356670404 Force two-norm initial, final = 1.65128 0.000123605 Force max component initial, final = 1.51025 8.67489e-05 Final line search alpha, max atom move = 1 8.67489e-05 Iterations, force evaluations = 1533 3066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.816 | 27.816 | 27.816 | 0.0 | 88.48 Neigh | 0.59916 | 0.59916 | 0.59916 | 0.0 | 1.91 Comm | 0.79216 | 0.79216 | 0.79216 | 0.0 | 2.52 Output | 0.017055 | 0.017055 | 0.017055 | 0.0 | 0.05 Modify | 0.003535 | 0.003535 | 0.003535 | 0.0 | 0.01 Other | | 2.21 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7384 ave 7384 max 7384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43355 ave 43355 max 43355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43355 Ave neighs/atom = 373.75 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 : 1258914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1258914 -404.17843 -404.17843 343.3659 -527.10337 -166.8794 1724.0805 -404.17843 0 1259000 -404.18606 -404.18606 -6.015519 3.9638352 -0.79972389 -21.210668 -404.18606 0 1259100 -404.18612 -404.18612 -10.161345 -17.410401 -8.7285337 -4.3451007 -404.18612 0 1259200 -404.18613 -404.18613 -1.5386719 -2.1946929 -1.6679788 -0.75334402 -404.18613 0 1259300 -404.18613 -404.18613 -0.31814183 -0.11561513 -0.48492318 -0.35388718 -404.18613 0 1259400 -404.18613 -404.18613 -0.0053618955 0.482899 -0.60086989 0.1018852 -404.18613 0 1259500 -404.18613 -404.18613 0.015778456 0.54850212 -0.21594644 -0.28522031 -404.18613 0 1259600 -404.18613 -404.18613 -0.23807399 -0.00015453829 -0.20818419 -0.50588323 -404.18613 0 1259652 -404.18613 -404.18613 -0.11331069 -0.11051622 -0.01680989 -0.21260596 -404.18613 0 Loop time of 15.7836 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 = -404.178434797 -404.186130612 -404.186130612 Force two-norm initial, final = 1.61693 0.000205554 Force max component initial, final = 1.47353 0.000181673 Final line search alpha, max atom move = 1 0.000181673 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.578 | 13.578 | 13.578 | 0.0 | 86.03 Neigh | 0.88309 | 0.88309 | 0.88309 | 0.0 | 5.60 Comm | 0.39899 | 0.39899 | 0.39899 | 0.0 | 2.53 Output | 0.00034332 | 0.00034332 | 0.00034332 | 0.0 | 0.00 Modify | 0.0016553 | 0.0016553 | 0.0016553 | 0.0 | 0.01 Other | | 0.9216 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7393 ave 7393 max 7393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43330 ave 43330 max 43330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43330 Ave neighs/atom = 373.534 Neighbor list builds = 108 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1259652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1259652 -404.21643 -404.21643 -62.8685 3.7217583 110.36846 -302.69571 -404.21643 0 1259700 -404.21666 -404.21666 1.0810974 -1.7478052 -6.98436 11.975457 -404.21666 0 1259800 -404.21667 -404.21667 2.0939847 3.146766 3.0276019 0.10758621 -404.21667 0 1259900 -404.21667 -404.21667 -0.26401455 -0.82082266 -0.23953493 0.26831394 -404.21667 0 1260000 -404.21667 -404.21667 0.039335909 0.018723712 0.20082673 -0.10154272 -404.21667 0 1260100 -404.21667 -404.21667 -0.086061732 0.018412604 0.018130747 -0.29472855 -404.21667 0 1260200 -404.21667 -404.21667 -0.04724872 0.025889099 0.035284439 -0.2029197 -404.21667 0 1260300 -404.21667 -404.21667 -0.0032730838 -0.012722818 -0.013228556 0.016132122 -404.21667 0 1260400 -404.21667 -404.21667 0.0053725246 -0.003923719 0.0083063527 0.01173494 -404.21667 0 1260500 -404.21667 -404.21667 -0.016541731 -0.016366791 -0.014355468 -0.018902935 -404.21667 0 1260600 -404.21667 -404.21667 -9.9611043e-05 -0.0002289126 -0.00013678089 6.6860365e-05 -404.21667 0 1260700 -404.21667 -404.21667 -7.2504545e-08 1.1691286e-08 -1.6491961e-07 -6.4285311e-08 -404.21667 0 1260800 -404.21667 -404.21667 6.144792e-09 7.5659433e-09 2.5639403e-09 8.3044923e-09 -404.21667 0 1260885 -404.21667 -404.21667 -3.3348989e-09 -6.6811031e-09 -6.1255398e-09 2.8019461e-09 -404.21667 0 Loop time of 24.981 on 1 procs for 1233 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.216434083 -404.216672477 -404.216672477 Force two-norm initial, final = 0.286722 8.26507e-12 Force max component initial, final = 0.258793 5.71173e-12 Final line search alpha, max atom move = 1 5.71173e-12 Iterations, force evaluations = 1233 2466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.549 | 22.549 | 22.549 | 0.0 | 90.26 Neigh | 0.42224 | 0.42224 | 0.42224 | 0.0 | 1.69 Comm | 0.65743 | 0.65743 | 0.65743 | 0.0 | 2.63 Output | 0.00061989 | 0.00061989 | 0.00061989 | 0.0 | 0.00 Modify | 0.02308 | 0.02308 | 0.02308 | 0.0 | 0.09 Other | | 1.329 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7393 ave 7393 max 7393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43326 ave 43326 max 43326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43326 Ave neighs/atom = 373.5 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 : 1260885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1260885 -404.05532 -404.05532 325.44208 -525.33092 -90.572585 1592.2298 -404.05532 0 1260900 -404.06069 -404.06069 121.38822 199.03576 19.285934 145.84298 -404.06069 0 1261000 -404.06171 -404.06171 20.95618 61.507411 9.7531751 -8.3920464 -404.06171 0 1261100 -404.06175 -404.06175 -11.218908 -5.463586 -23.046958 -5.1461804 -404.06175 0 1261200 -404.06175 -404.06175 -0.44490082 -3.1491368 -2.5504687 4.3649031 -404.06175 0 1261300 -404.06175 -404.06175 0.75288034 2.0394317 0.65481166 -0.43560236 -404.06175 0 1261400 -404.06175 -404.06175 -0.13503049 -0.039319101 -0.22499112 -0.14078126 -404.06175 0 1261498 -404.06175 -404.06175 0.02073394 0.014725982 0.020476684 0.026999155 -404.06175 0 Loop time of 13.5485 on 1 procs for 613 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.055321907 -404.061751696 -404.061751696 Force two-norm initial, final = 1.49775 3.43161e-05 Force max component initial, final = 1.3612 2.3078e-05 Final line search alpha, max atom move = 1 2.3078e-05 Iterations, force evaluations = 613 1226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.145 | 11.145 | 11.145 | 0.0 | 82.26 Neigh | 1.0738 | 1.0738 | 1.0738 | 0.0 | 7.93 Comm | 0.32377 | 0.32377 | 0.32377 | 0.0 | 2.39 Output | 0.00030088 | 0.00030088 | 0.00030088 | 0.0 | 0.00 Modify | 0.0013883 | 0.0013883 | 0.0013883 | 0.0 | 0.01 Other | | 1.004 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7421 ave 7421 max 7421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 150 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 : 1261498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1261498 -403.91919 -403.91919 273.0113 -506.89964 -79.9455 1405.879 -403.91919 0 1261500 -403.91971 -403.91971 317.72025 521.01449 387.00309 45.143176 -403.91971 0 1261600 -403.92418 -403.92418 4.9308554 10.025913 11.816388 -7.0497351 -403.92418 0 1261700 -403.9242 -403.9242 0.028915273 -4.5621524 1.4288862 3.220012 -403.9242 0 1261800 -403.9242 -403.9242 -1.6182668 -3.6670427 1.0277427 -2.2155003 -403.9242 0 1261900 -403.9242 -403.9242 0.12524664 0.15200508 0.15209644 0.071638403 -403.9242 0 1262000 -403.9242 -403.9242 0.44119049 0.59899378 0.62568998 0.098887726 -403.9242 0 1262100 -403.9242 -403.9242 0.35960308 0.49321222 0.5216888 0.063908219 -403.9242 0 1262200 -403.9242 -403.9242 -0.018520351 -0.0037928672 -0.028868358 -0.022899828 -403.9242 0 1262300 -403.9242 -403.9242 -0.0019949266 -0.0022751075 -0.0017494912 -0.0019601812 -403.9242 0 1262335 -403.9242 -403.9242 7.9648431e-05 8.3621506e-05 7.6752036e-05 7.8571752e-05 -403.9242 0 Loop time of 17.4087 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 = -403.91918901 -403.924197884 -403.924197884 Force two-norm initial, final = 1.33475 1.30443e-07 Force max component initial, final = 1.20228 7.15446e-08 Final line search alpha, max atom move = 1 7.15446e-08 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.179 | 15.179 | 15.179 | 0.0 | 87.19 Neigh | 0.56254 | 0.56254 | 0.56254 | 0.0 | 3.23 Comm | 0.33517 | 0.33517 | 0.33517 | 0.0 | 1.93 Output | 0.00044918 | 0.00044918 | 0.00044918 | 0.0 | 0.00 Modify | 0.0019913 | 0.0019913 | 0.0019913 | 0.0 | 0.01 Other | | 1.33 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7422 ave 7422 max 7422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 Neighbor list builds = 72 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1262335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1262335 -403.80407 -403.80407 233.78666 -455.79753 -56.793154 1213.9507 -403.80407 0 1262400 -403.80764 -403.80764 -8.4398545 16.275575 -12.072736 -29.522403 -403.80764 0 1262500 -403.8077 -403.8077 2.7390936 3.9941099 6.7653412 -2.5421702 -403.8077 0 1262600 -403.8077 -403.8077 1.7931774 -0.57327061 2.2559802 3.6968225 -403.8077 0 1262700 -403.8077 -403.8077 -0.24946441 0.050979794 -0.12606749 -0.67330553 -403.8077 0 1262800 -403.8077 -403.8077 0.43577799 -2.0295755 -0.20232915 3.5392387 -403.8077 0 1262900 -403.8077 -403.8077 0.0050506435 -0.15225749 -0.06462406 0.23203348 -403.8077 0 1263000 -403.8077 -403.8077 -0.00027739337 -0.00085690041 -0.00011519636 0.00013991667 -403.8077 0 1263100 -403.8077 -403.8077 -1.1746668e-07 1.6283441e-06 -1.7868775e-06 -1.9386665e-07 -403.8077 0 1263173 -403.8077 -403.8077 1.2806946e-09 -5.0897861e-09 -4.1616271e-10 9.3480325e-09 -403.8077 0 Loop time of 17.7426 on 1 procs for 838 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.804074639 -403.807699286 -403.807699286 Force two-norm initial, final = 1.15585 1.43565e-11 Force max component initial, final = 1.03842 7.99553e-12 Final line search alpha, max atom move = 1 7.99553e-12 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.359 | 15.359 | 15.359 | 0.0 | 86.57 Neigh | 0.83878 | 0.83878 | 0.83878 | 0.0 | 4.73 Comm | 0.61996 | 0.61996 | 0.61996 | 0.0 | 3.49 Output | 0.00044107 | 0.00044107 | 0.00044107 | 0.0 | 0.00 Modify | 0.0020473 | 0.0020473 | 0.0020473 | 0.0 | 0.01 Other | | 0.9224 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 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 : 1263173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263173 -403.71223 -403.71223 180.47691 -369.10542 -44.504428 955.04057 -403.71223 0 1263200 -403.71435 -403.71435 10.726047 11.280137 9.3057673 11.592236 -403.71435 0 1263300 -403.71452 -403.71452 -1.238045 -4.0034679 -1.9310011 2.2203341 -403.71452 0 1263400 -403.71452 -403.71452 0.32229688 0.421888 -0.0030360249 0.54803866 -403.71452 0 1263500 -403.71452 -403.71452 -0.80244983 1.4654213 -1.6047579 -2.2680129 -403.71452 0 1263600 -403.71452 -403.71452 -0.038749474 -0.029888545 -0.060498495 -0.025861384 -403.71452 0 1263667 -403.71452 -403.71452 0.00019642952 0.051385809 -0.049019337 -0.0017771838 -403.71452 0 Loop time of 10.3923 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 = -403.712226753 -403.714518735 -403.714518735 Force two-norm initial, final = 0.913415 7.46749e-05 Force max component initial, final = 0.817134 4.39795e-05 Final line search alpha, max atom move = 1 4.39795e-05 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0206 | 9.0206 | 9.0206 | 0.0 | 86.80 Neigh | 0.52706 | 0.52706 | 0.52706 | 0.0 | 5.07 Comm | 0.3525 | 0.3525 | 0.3525 | 0.0 | 3.39 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.00 Modify | 0.0011153 | 0.0011153 | 0.0011153 | 0.0 | 0.01 Other | | 0.4908 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1263667 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1263667 -403.64514 -403.64514 135.69917 -270.79935 -27.736337 705.63321 -403.64514 0 1263700 -403.6463 -403.6463 21.028627 -9.533686 65.127594 7.491972 -403.6463 0 1263800 -403.64637 -403.64637 0.21251413 2.813475 7.2531289 -9.4290615 -403.64637 0 1263900 -403.64637 -403.64637 0.070633445 -1.3813685 -0.2351976 1.8284664 -403.64637 0 1264000 -403.64637 -403.64637 0.86609097 -1.3326582 0.59318143 3.3377497 -403.64637 0 1264100 -403.64637 -403.64637 -0.030756925 -0.061274623 -0.082291702 0.051295551 -403.64637 0 1264200 -403.64637 -403.64637 0.01880125 0.02543735 0.033679297 -0.0027128968 -403.64637 0 1264300 -403.64637 -403.64637 0.00029422762 -0.0006584203 -0.0010519016 0.0025930047 -403.64637 0 1264320 -403.64637 -403.64637 -0.0010787227 -0.0011753681 0.0020624672 -0.0041232671 -403.64637 0 Loop time of 14.0516 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 = -403.645141043 -403.646374347 -403.646374347 Force two-norm initial, final = 0.673743 4.65676e-06 Force max component initial, final = 0.60385 3.52832e-06 Final line search alpha, max atom move = 1 3.52832e-06 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12 | 12 | 12 | 0.0 | 85.40 Neigh | 0.7891 | 0.7891 | 0.7891 | 0.0 | 5.62 Comm | 0.29867 | 0.29867 | 0.29867 | 0.0 | 2.13 Output | 0.00033617 | 0.00033617 | 0.00033617 | 0.0 | 0.00 Modify | 0.0015373 | 0.0015373 | 0.0015373 | 0.0 | 0.01 Other | | 0.9619 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 100 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 : 1264320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1264320 -403.6038 -403.6038 85.863346 -165.60529 -15.127225 438.32255 -403.6038 0 1264400 -403.60427 -403.60427 0.52781938 2.4578111 8.2985548 -9.1729077 -403.60427 0 1264500 -403.60428 -403.60428 -0.28266613 0.019059191 0.91688983 -1.7839474 -403.60428 0 1264600 -403.60428 -403.60428 -2.1431286 -1.0639739 -2.1672376 -3.1981741 -403.60428 0 1264700 -403.60428 -403.60428 0.12782631 0.081915555 0.072457773 0.2291056 -403.60428 0 1264800 -403.60428 -403.60428 -0.012560268 -0.0091294262 -0.003166755 -0.025384622 -403.60428 0 1264900 -403.60428 -403.60428 -0.002146427 0.0064519504 -0.0031916013 -0.0096996302 -403.60428 0 1265000 -403.60428 -403.60428 0.0022388927 0.001387301 0.020059222 -0.014729845 -403.60428 0 1265100 -403.60428 -403.60428 5.2928972e-05 0.00010166927 3.0266913e-05 2.6850729e-05 -403.60428 0 1265200 -403.60428 -403.60428 7.9209728e-09 7.1591949e-09 1.9892188e-08 -3.2884642e-09 -403.60428 0 1265231 -403.60428 -403.60428 -1.1352211e-07 -1.0029833e-07 -1.1468533e-07 -1.2558266e-07 -403.60428 0 Loop time of 18.7823 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 = -403.603799182 -403.604278779 -403.604278779 Force two-norm initial, final = 0.417629 1.84685e-10 Force max component initial, final = 0.375149 1.07479e-10 Final line search alpha, max atom move = 1 1.07479e-10 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.732 | 16.732 | 16.732 | 0.0 | 89.08 Neigh | 0.41321 | 0.41321 | 0.41321 | 0.0 | 2.20 Comm | 0.48499 | 0.48499 | 0.48499 | 0.0 | 2.58 Output | 0.00043678 | 0.00043678 | 0.00043678 | 0.0 | 0.00 Modify | 0.0021141 | 0.0021141 | 0.0021141 | 0.0 | 0.01 Other | | 1.15 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 46 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1265231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265231 -403.58886 -403.58886 40.722451 -47.86497 -5.0507379 175.08306 -403.58886 0 1265300 -403.58894 -403.58894 3.6155967 12.420755 2.4501789 -4.0241437 -403.58894 0 1265400 -403.58894 -403.58894 -0.19696469 -1.217092 0.4268053 0.19939267 -403.58894 0 1265500 -403.58894 -403.58894 -0.12772396 -0.049732621 -0.014094323 -0.31934494 -403.58894 0 1265600 -403.58894 -403.58894 -0.017050476 -0.033753992 0.032181279 -0.049578714 -403.58894 0 1265700 -403.58894 -403.58894 -0.048501104 -0.11567646 -0.037564104 0.0077372519 -403.58894 0 1265800 -403.58894 -403.58894 -0.033864485 -0.039548096 -0.020567765 -0.041477596 -403.58894 0 1265900 -403.58894 -403.58894 -0.02452449 -0.029160478 -0.0082553167 -0.036157675 -403.58894 0 1265920 -403.58894 -403.58894 -0.014802353 0.0191786 -0.0033850314 -0.060200627 -403.58894 0 Loop time of 14.1767 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 = -403.588858736 -403.588937356 -403.588937356 Force two-norm initial, final = 0.162118 6.30844e-05 Force max component initial, final = 0.149862 5.15281e-05 Final line search alpha, max atom move = 1 5.15281e-05 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.586 | 12.586 | 12.586 | 0.0 | 88.78 Neigh | 0.23296 | 0.23296 | 0.23296 | 0.0 | 1.64 Comm | 0.36247 | 0.36247 | 0.36247 | 0.0 | 2.56 Output | 0.00033855 | 0.00033855 | 0.00033855 | 0.0 | 0.00 Modify | 0.0015707 | 0.0015707 | 0.0015707 | 0.0 | 0.01 Other | | 0.9929 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 Neighbor list builds = 28 Dangerous builds = 16 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1265920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1265920 -403.60054 -403.60054 -4.55311 71.370857 9.0210358 -94.051223 -403.60054 0 1266000 -403.60059 -403.60059 1.0142516 1.0511591 2.0298764 -0.038280818 -403.60059 0 1266100 -403.60059 -403.60059 -0.019018588 0.36848817 0.62134431 -1.0468883 -403.60059 0 1266200 -403.60059 -403.60059 -0.13704656 -0.10228051 -0.14523472 -0.16362445 -403.60059 0 1266300 -403.60059 -403.60059 -0.0028426164 0.00062810171 -0.010279216 0.0011232653 -403.60059 0 1266318 -403.60059 -403.60059 -0.0045485374 -0.0034148132 -0.004637738 -0.0055930609 -403.60059 0 Loop time of 8.06922 on 1 procs for 398 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.600540665 -403.600586945 -403.600586945 Force two-norm initial, final = 0.107924 9.47669e-06 Force max component initial, final = 0.080506 4.78763e-06 Final line search alpha, max atom move = 1 4.78763e-06 Iterations, force evaluations = 398 796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4505 | 7.4505 | 7.4505 | 0.0 | 92.33 Neigh | 0.053439 | 0.053439 | 0.053439 | 0.0 | 0.66 Comm | 0.13616 | 0.13616 | 0.13616 | 0.0 | 1.69 Output | 0.00020885 | 0.00020885 | 0.00020885 | 0.0 | 0.00 Modify | 0.00088573 | 0.00088573 | 0.00088573 | 0.0 | 0.01 Other | | 0.428 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43296 ave 43296 max 43296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43296 Ave neighs/atom = 373.241 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 : 1266318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1266318 -403.63892 -403.63892 -80.484885 142.57262 17.92335 -401.95062 -403.63892 0 1266400 -403.63932 -403.63932 9.5132718 24.249816 18.815728 -14.525729 -403.63932 0 1266500 -403.63933 -403.63933 -8.1389856 -11.108287 -9.7662479 -3.5424223 -403.63933 0 1266600 -403.63933 -403.63933 -0.1904958 -1.9019115 -2.3248582 3.6552823 -403.63933 0 1266700 -403.63933 -403.63933 -0.021077156 -0.29149715 0.3629713 -0.13470562 -403.63933 0 1266800 -403.63933 -403.63933 0.23727205 0.85932458 0.70110611 -0.84861453 -403.63933 0 1266900 -403.63933 -403.63933 -0.0036547719 -0.0048536356 0.020351855 -0.026462535 -403.63933 0 1267000 -403.63933 -403.63933 -0.0006964696 -0.023218772 0.0090343384 0.012095024 -403.63933 0 1267100 -403.63933 -403.63933 5.2754077e-05 -0.00022499096 0.000325564 5.7689189e-05 -403.63933 0 1267200 -403.63933 -403.63933 1.2185963e-07 6.9030071e-08 1.4443777e-07 1.5211105e-07 -403.63933 0 1267233 -403.63933 -403.63933 1.8513108e-09 -6.2117507e-11 3.109716e-09 2.506334e-09 -403.63933 0 Loop time of 20.2525 on 1 procs for 915 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.638922355 -403.639333935 -403.639333935 Force two-norm initial, final = 0.380149 5.43904e-12 Force max component initial, final = 0.344059 2.66166e-12 Final line search alpha, max atom move = 1 2.66166e-12 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.489 | 16.489 | 16.489 | 0.0 | 81.42 Neigh | 1.8195 | 1.8195 | 1.8195 | 0.0 | 8.98 Comm | 0.6504 | 0.6504 | 0.6504 | 0.0 | 3.21 Output | 0.00044394 | 0.00044394 | 0.00044394 | 0.0 | 0.00 Modify | 0.0021069 | 0.0021069 | 0.0021069 | 0.0 | 0.01 Other | | 1.291 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43308 ave 43308 max 43308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43308 Ave neighs/atom = 373.345 Neighbor list builds = 212 Dangerous builds = 138 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1267233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267233 -403.70339 -403.70339 -135.46098 243.80174 14.261104 -664.44578 -403.70339 0 1267300 -403.70446 -403.70446 -13.986476 -9.0801717 -67.112634 34.233379 -403.70446 0 1267400 -403.7045 -403.7045 -15.858635 -18.765964 -25.325117 -3.4848244 -403.7045 0 1267500 -403.70451 -403.70451 -3.6812393 -7.3181622 -5.6317753 1.9062195 -403.70451 0 1267600 -403.70451 -403.70451 0.022020497 0.3409072 -0.0020641714 -0.27278153 -403.70451 0 1267700 -403.70451 -403.70451 0.32706145 0.65992786 -0.0070608204 0.32831731 -403.70451 0 1267800 -403.70451 -403.70451 0.051360779 0.13746422 0.046859368 -0.030241252 -403.70451 0 1267900 -403.70451 -403.70451 0.013905282 0.014641266 0.0045150535 0.022559525 -403.70451 0 1267945 -403.70451 -403.70451 0.022619083 0.01765195 0.051760377 -0.0015550781 -403.70451 0 Loop time of 15.6309 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 = -403.703394934 -403.704509595 -403.704509595 Force two-norm initial, final = 0.630067 5.0956e-05 Force max component initial, final = 0.568701 4.42975e-05 Final line search alpha, max atom move = 1 4.42975e-05 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.001 | 13.001 | 13.001 | 0.0 | 83.18 Neigh | 1.1075 | 1.1075 | 1.1075 | 0.0 | 7.09 Comm | 0.54421 | 0.54421 | 0.54421 | 0.0 | 3.48 Output | 0.00034571 | 0.00034571 | 0.00034571 | 0.0 | 0.00 Modify | 0.0016832 | 0.0016832 | 0.0016832 | 0.0 | 0.01 Other | | 0.9759 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7442 ave 7442 max 7442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43304 ave 43304 max 43304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43304 Ave neighs/atom = 373.31 Neighbor list builds = 140 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 : 1267945 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1267945 -403.79284 -403.79284 -177.50152 338.97644 32.728491 -904.2095 -403.79284 0 1268000 -403.79485 -403.79485 -38.578406 -27.504464 -87.204063 -1.026692 -403.79485 0 1268100 -403.79494 -403.79494 -6.0774372 5.6128734 -7.8729508 -15.972234 -403.79494 0 1268200 -403.79495 -403.79495 1.8561254 -3.7888043 4.9729159 4.3842647 -403.79495 0 1268300 -403.79495 -403.79495 -0.33067457 -0.81150861 0.18832771 -0.36884281 -403.79495 0 1268400 -403.79495 -403.79495 -0.0047887219 -0.299226 0.80390017 -0.51904034 -403.79495 0 1268500 -403.79495 -403.79495 0.061766651 -0.40440315 0.44499237 0.14471074 -403.79495 0 1268600 -403.79495 -403.79495 0.010715437 -0.050613085 0.062225055 0.02053434 -403.79495 0 1268700 -403.79495 -403.79495 -0.0077548822 -0.0083573316 0.0010008945 -0.015908209 -403.79495 0 1268800 -403.79495 -403.79495 -0.0031005727 -0.0054084971 -0.012279543 0.0083863221 -403.79495 0 1268900 -403.79495 -403.79495 -0.02325953 -0.01625193 -0.015241787 -0.038284874 -403.79495 0 1269000 -403.79495 -403.79495 -1.8837461e-06 0.00080548095 0.00064018939 -0.0014513216 -403.79495 0 1269100 -403.79495 -403.79495 1.4852989e-06 3.624698e-05 -3.3873923e-05 2.08284e-06 -403.79495 0 1269145 -403.79495 -403.79495 2.382294e-07 2.6102025e-07 2.1712041e-07 2.3654755e-07 -403.79495 0 Loop time of 24.9003 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 = -403.79284405 -403.794949313 -403.794949313 Force two-norm initial, final = 0.860126 5.09843e-10 Force max component initial, final = 0.773808 2.23308e-10 Final line search alpha, max atom move = 1 2.23308e-10 Iterations, force evaluations = 1200 2400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.095 | 22.095 | 22.095 | 0.0 | 88.73 Neigh | 0.68671 | 0.68671 | 0.68671 | 0.0 | 2.76 Comm | 0.65161 | 0.65161 | 0.65161 | 0.0 | 2.62 Output | 0.00059628 | 0.00059628 | 0.00059628 | 0.0 | 0.00 Modify | 0.023182 | 0.023182 | 0.023182 | 0.0 | 0.09 Other | | 1.443 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7441 ave 7441 max 7441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43300 ave 43300 max 43300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43300 Ave neighs/atom = 373.276 Neighbor list builds = 84 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1269145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269145 -403.90566 -403.90566 -227.28835 407.48318 50.812378 -1140.1606 -403.90566 0 1269200 -403.90891 -403.90891 -25.881239 11.83548 -84.096693 -5.3825053 -403.90891 0 1269300 -403.90904 -403.90904 -4.0113539 0.99502687 -5.8758799 -7.1532088 -403.90904 0 1269400 -403.90904 -403.90904 -0.37126628 4.0738793 -0.65679713 -4.530881 -403.90904 0 1269500 -403.90904 -403.90904 -0.86912666 -2.6751476 -0.62174943 0.68951705 -403.90904 0 1269600 -403.90904 -403.90904 0.091370266 -0.086404883 0.25172409 0.10879159 -403.90904 0 1269700 -403.90904 -403.90904 -0.034890708 -0.016893842 -0.018533022 -0.06924526 -403.90904 0 1269800 -403.90904 -403.90904 0.011598091 0.0031240504 0.015649359 0.016020863 -403.90904 0 1269882 -403.90904 -403.90904 0.020026359 -0.02471931 0.011863242 0.072935146 -403.90904 0 Loop time of 15.6892 on 1 procs for 737 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.905660025 -403.90904366 -403.90904366 Force two-norm initial, final = 1.0784 6.76538e-05 Force max component initial, final = 0.975555 6.24115e-05 Final line search alpha, max atom move = 1 6.24115e-05 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.264 | 13.264 | 13.264 | 0.0 | 84.54 Neigh | 0.89465 | 0.89465 | 0.89465 | 0.0 | 5.70 Comm | 0.45913 | 0.45913 | 0.45913 | 0.0 | 2.93 Output | 0.020747 | 0.020747 | 0.020747 | 0.0 | 0.13 Modify | 0.0017064 | 0.0017064 | 0.0017064 | 0.0 | 0.01 Other | | 1.049 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7431 ave 7431 max 7431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43268 ave 43268 max 43268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43268 Ave neighs/atom = 373 Neighbor list builds = 93 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1269882 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1269882 -404.03993 -404.03993 -263.11263 460.11412 69.732512 -1319.1845 -404.03993 0 1269900 -404.04379 -404.04379 188.37837 -17.218417 292.70149 289.65202 -404.04379 0 1270000 -404.04459 -404.04459 -15.561666 -49.763206 -19.458606 22.536815 -404.04459 0 1270100 -404.04463 -404.04463 -4.6972553 -3.3253342 -10.634465 -0.13196645 -404.04463 0 1270200 -404.04463 -404.04463 -0.92452019 0.1423145 -2.0022176 -0.91365747 -404.04463 0 1270300 -404.04463 -404.04463 0.92721103 -1.5115854 1.2250064 3.068212 -404.04463 0 1270400 -404.04463 -404.04463 0.13491633 1.0298822 -1.6660664 1.0409331 -404.04463 0 1270500 -404.04463 -404.04463 0.1782394 -0.57151475 0.62157859 0.48465434 -404.04463 0 1270600 -404.04463 -404.04463 -0.0049009152 -0.009667192 0.00042073905 -0.0054562926 -404.04463 0 1270700 -404.04463 -404.04463 -2.0707773e-05 -2.7349905e-05 -2.6213766e-05 -8.5596468e-06 -404.04463 0 1270800 -404.04463 -404.04463 6.3269873e-09 4.1372314e-08 3.0833732e-08 -5.3225084e-08 -404.04463 0 1270812 -404.04463 -404.04463 -2.0922987e-07 1.3104522e-07 -2.6869754e-07 -4.9003731e-07 -404.04463 0 Loop time of 19.9918 on 1 procs for 930 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.039931833 -404.044630958 -404.044630958 Force two-norm initial, final = 1.24629 4.96019e-10 Force max component initial, final = 1.12847 4.19242e-10 Final line search alpha, max atom move = 1 4.19242e-10 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.131 | 17.131 | 17.131 | 0.0 | 85.69 Neigh | 1.1755 | 1.1755 | 1.1755 | 0.0 | 5.88 Comm | 0.58961 | 0.58961 | 0.58961 | 0.0 | 2.95 Output | 0.0004971 | 0.0004971 | 0.0004971 | 0.0 | 0.00 Modify | 0.0021188 | 0.0021188 | 0.0021188 | 0.0 | 0.01 Other | | 1.093 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7421 ave 7421 max 7421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43256 ave 43256 max 43256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43256 Ave neighs/atom = 372.897 Neighbor list builds = 134 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 : 1270812 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1270812 -404.19233 -404.19233 -300.70725 479.83753 94.134244 -1476.0935 -404.19233 0 1270900 -404.19814 -404.19814 14.809024 57.722207 22.772565 -36.067698 -404.19814 0 1271000 -404.19827 -404.19827 -4.793506 -9.9249213 -8.9165742 4.4609774 -404.19827 0 1271100 -404.19829 -404.19829 -2.9982228 0.88135088 -7.1583291 -2.7176902 -404.19829 0 1271200 -404.19829 -404.19829 0.45954829 0.36498583 0.98370589 0.029953172 -404.19829 0 1271300 -404.19829 -404.19829 -0.23207818 0.14689359 -0.0096544719 -0.83347365 -404.19829 0 1271400 -404.19829 -404.19829 -0.016155099 0.39896849 -0.025929409 -0.42150437 -404.19829 0 1271500 -404.19829 -404.19829 0.076037758 -0.14519783 0.18209835 0.19121275 -404.19829 0 1271600 -404.19829 -404.19829 -0.11412582 -0.12434025 -0.1228348 -0.095202422 -404.19829 0 1271700 -404.19829 -404.19829 -0.087592901 -0.095901523 -0.096528487 -0.070348693 -404.19829 0 1271800 -404.19829 -404.19829 -0.030086917 -0.043718249 -0.040517032 -0.0060254716 -404.19829 0 1271900 -404.19829 -404.19829 -0.0073091129 -0.003080305 -0.0027322652 -0.016114769 -404.19829 0 1272000 -404.19829 -404.19829 0.0050676016 0.0037227609 0.00327317 0.0082068739 -404.19829 0 1272004 -404.19829 -404.19829 0.010193671 0.0073832472 0.015537095 0.0076606718 -404.19829 0 Loop time of 27.5187 on 1 procs for 1192 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 = -404.192330698 -404.198290042 -404.198290042 Force two-norm initial, final = 1.38612 1.62202e-05 Force max component initial, final = 1.26234 1.32839e-05 Final line search alpha, max atom move = 0.5 6.64194e-06 Iterations, force evaluations = 1192 2384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.871 | 22.871 | 22.871 | 0.0 | 83.11 Neigh | 2.163 | 2.163 | 2.163 | 0.0 | 7.86 Comm | 0.70388 | 0.70388 | 0.70388 | 0.0 | 2.56 Output | 0.00062466 | 0.00062466 | 0.00062466 | 0.0 | 0.00 Modify | 0.0027843 | 0.0027843 | 0.0027843 | 0.0 | 0.01 Other | | 1.778 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7412 ave 7412 max 7412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43264 ave 43264 max 43264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43264 Ave neighs/atom = 372.966 Neighbor list builds = 250 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 : 1272004 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1272004 -404.35825 -404.35825 -310.06532 501.07639 132.58987 -1563.8622 -404.35825 0 1272100 -404.36506 -404.36506 4.8127976 3.4861602 60.508611 -49.556379 -404.36506 0 1272200 -404.36517 -404.36517 -5.9672072 -2.3051278 -4.3399315 -11.256562 -404.36517 0 1272300 -404.36517 -404.36517 -0.36358381 -0.24199038 -1.838036 0.98927492 -404.36517 0 1272400 -404.36517 -404.36517 0.12276567 -0.4916733 0.14435332 0.71561698 -404.36517 0 1272500 -404.36517 -404.36517 -0.26105705 -0.23187126 -0.2043608 -0.34693909 -404.36517 0 1272600 -404.36517 -404.36517 -0.47432954 -0.63114432 -0.6471729 -0.1446714 -404.36517 0 1272700 -404.36517 -404.36517 -0.34165382 -0.46065427 -0.47161514 -0.092692062 -404.36517 0 1272800 -404.36517 -404.36517 0.0068013678 0.026594924 0.028556044 -0.034746865 -404.36517 0 1272900 -404.36517 -404.36517 -0.021065138 0.043179964 -0.054494842 -0.051880537 -404.36517 0 1273000 -404.36517 -404.36517 0.00072367724 0.0015054218 0.0017970849 -0.001131475 -404.36517 0 1273100 -404.36517 -404.36517 -3.4697885e-05 5.6571626e-05 0.0011586804 -0.0013193457 -404.36517 0 1273200 -404.36517 -404.36517 -2.466323e-07 -3.8023134e-07 -1.1510621e-07 -2.4455936e-07 -404.36517 0 1273277 -404.36517 -404.36517 3.2645419e-08 4.4657898e-08 5.3971516e-08 -6.9315661e-10 -404.36517 0 Loop time of 28.4883 on 1 procs for 1273 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 = -404.358247067 -404.365174573 -404.365174573 Force two-norm initial, final = 1.47 6.01291e-11 Force max component initial, final = 1.33698 4.61295e-11 Final line search alpha, max atom move = 1 4.61295e-11 Iterations, force evaluations = 1273 2546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.955 | 24.955 | 24.955 | 0.0 | 87.60 Neigh | 1.0702 | 1.0702 | 1.0702 | 0.0 | 3.76 Comm | 0.86369 | 0.86369 | 0.86369 | 0.0 | 3.03 Output | 0.00057435 | 0.00057435 | 0.00057435 | 0.0 | 0.00 Modify | 0.0029619 | 0.0029619 | 0.0029619 | 0.0 | 0.01 Other | | 1.596 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7412 ave 7412 max 7412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43296 ave 43296 max 43296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43296 Ave neighs/atom = 373.241 Neighbor list builds = 132 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 : 1273277 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1273277 -404.53171 -404.53171 -320.4633 472.3456 173.41934 -1607.1548 -404.53171 0 1273300 -404.53808 -404.53808 -139.79009 -86.04447 -402.76971 69.443916 -404.53808 0 1273400 -404.5391 -404.5391 -3.6919934 10.551024 14.033738 -35.660742 -404.5391 0 1273500 -404.53921 -404.53921 0.90524056 4.8614093 -4.7282941 2.5826064 -404.53921 0 1273600 -404.53921 -404.53921 -0.89319068 0.44504547 -2.8281702 -0.2964473 -404.53921 0 1273700 -404.53921 -404.53921 0.05029664 1.9766163 -2.6563962 0.83066982 -404.53921 0 1273800 -404.53921 -404.53921 0.023785029 -0.063534145 0.54169413 -0.4068049 -404.53921 0 1273900 -404.53921 -404.53921 -0.041659231 -0.038361041 0.3201827 -0.40679935 -404.53921 0 1274000 -404.53921 -404.53921 0.13531635 0.17557571 -0.12432719 0.35470054 -404.53921 0 1274013 -404.53921 -404.53921 0.025148549 0.062829261 0.070544014 -0.057927629 -404.53921 0 Loop time of 17.1181 on 1 procs for 736 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 = -404.531712297 -404.539210865 -404.539210865 Force two-norm initial, final = 1.5037 9.60859e-05 Force max component initial, final = 1.37356 6.02747e-05 Final line search alpha, max atom move = 1 6.02747e-05 Iterations, force evaluations = 736 1472 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.566 | 14.566 | 14.566 | 0.0 | 85.09 Neigh | 1.1274 | 1.1274 | 1.1274 | 0.0 | 6.59 Comm | 0.55336 | 0.55336 | 0.55336 | 0.0 | 3.23 Output | 0.00039411 | 0.00039411 | 0.00039411 | 0.0 | 0.00 Modify | 0.0017023 | 0.0017023 | 0.0017023 | 0.0 | 0.01 Other | | 0.8692 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7403 ave 7403 max 7403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43336 ave 43336 max 43336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43336 Ave neighs/atom = 373.586 Neighbor list builds = 132 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1274013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274013 -404.70498 -404.70498 -313.00188 400.95718 224.26005 -1564.2229 -404.70498 0 1274100 -404.71225 -404.71225 15.088154 8.9415121 23.352989 12.969962 -404.71225 0 1274200 -404.71234 -404.71234 -8.0909386 -0.42519539 3.5327764 -27.380397 -404.71234 0 1274300 -404.71234 -404.71234 0.72448687 0.50192227 -2.4745959 4.1461343 -404.71234 0 1274400 -404.71234 -404.71234 -0.3784423 -0.52123176 1.6939101 -2.3080052 -404.71234 0 1274500 -404.71234 -404.71234 0.042739379 0.12154325 -0.030669654 0.037344545 -404.71234 0 1274600 -404.71234 -404.71234 0.22441452 0.33552385 0.31310641 0.02461332 -404.71234 0 1274700 -404.71234 -404.71234 0.0079429003 0.010604534 0.012595412 0.00062875446 -404.71234 0 1274800 -404.71234 -404.71234 1.8688341e-05 -0.00029395911 0.00012220121 0.00022782293 -404.71234 0 1274900 -404.71234 -404.71234 1.9507778e-08 4.6758337e-08 1.0908992e-08 8.5600368e-10 -404.71234 0 1274924 -404.71234 -404.71234 -1.9944613e-08 -2.5345058e-08 -2.718344e-08 -7.3053418e-09 -404.71234 0 Loop time of 20.53 on 1 procs for 911 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 = -404.704982158 -404.712343906 -404.712343906 Force two-norm initial, final = 1.45788 5.81445e-11 Force max component initial, final = 1.33647 2.32183e-11 Final line search alpha, max atom move = 1 2.32183e-11 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.047 | 18.047 | 18.047 | 0.0 | 87.91 Neigh | 0.89558 | 0.89558 | 0.89558 | 0.0 | 4.36 Comm | 0.48225 | 0.48225 | 0.48225 | 0.0 | 2.35 Output | 0.00043488 | 0.00043488 | 0.00043488 | 0.0 | 0.00 Modify | 0.0022316 | 0.0022316 | 0.0022316 | 0.0 | 0.01 Other | | 1.102 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7394 ave 7394 max 7394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43356 ave 43356 max 43356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43356 Ave neighs/atom = 373.759 Neighbor list builds = 96 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1274924 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1274924 -404.86889 -404.86889 -317.32886 262.99348 270.04859 -1485.0287 -404.86889 0 1275000 -404.87529 -404.87529 120.60271 92.032155 112.51792 157.25807 -404.87529 0 1275100 -404.87553 -404.87553 -19.181417 -23.296133 -31.454675 -2.7934439 -404.87553 0 1275200 -404.87553 -404.87553 3.6778886 2.1881994 5.2592852 3.5861813 -404.87553 0 1275300 -404.87553 -404.87553 -2.5141753 -6.0891304 1.892258 -3.3456537 -404.87553 0 1275400 -404.87553 -404.87553 -0.89432885 -0.7553824 -1.3074228 -0.62018133 -404.87553 0 1275500 -404.87553 -404.87553 0.010043684 0.25516855 -0.25481691 0.029779415 -404.87553 0 1275600 -404.87553 -404.87553 -0.013804301 0.044114018 -0.011453343 -0.074073578 -404.87553 0 1275700 -404.87553 -404.87553 -0.0012321383 0.00033922427 0.00068156044 -0.0047171997 -404.87553 0 1275800 -404.87553 -404.87553 0.0011690237 0.0020066014 -0.0008683839 0.0023688536 -404.87553 0 1275893 -404.87553 -404.87553 -2.8021808e-06 -6.4060223e-06 -1.0288407e-05 8.2878868e-06 -404.87553 0 Loop time of 22.0978 on 1 procs for 969 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 = -404.86888988 -404.875532454 -404.875532454 Force two-norm initial, final = 1.36994 1.37059e-08 Force max component initial, final = 1.26842 8.78488e-09 Final line search alpha, max atom move = 1 8.78488e-09 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.083 | 19.083 | 19.083 | 0.0 | 86.36 Neigh | 1.3107 | 1.3107 | 1.3107 | 0.0 | 5.93 Comm | 0.50495 | 0.50495 | 0.50495 | 0.0 | 2.29 Output | 0.00047255 | 0.00047255 | 0.00047255 | 0.0 | 0.00 Modify | 0.0023212 | 0.0023212 | 0.0023212 | 0.0 | 0.01 Other | | 1.197 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7395 ave 7395 max 7395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43376 ave 43376 max 43376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43376 Ave neighs/atom = 373.931 Neighbor list builds = 140 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1275893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1275893 -405.01405 -405.01405 -262.80863 134.98998 340.52474 -1263.9406 -405.01405 0 1275900 -405.01735 -405.01735 -36.333011 268.65407 -337.39242 -40.260683 -405.01735 0 1276000 -405.01907 -405.01907 -1.5152706 -7.9045967 18.694964 -15.336179 -405.01907 0 1276100 -405.01911 -405.01911 -5.7644049 -3.9803994 -6.5152612 -6.7975541 -405.01911 0 1276200 -405.01911 -405.01911 0.11055522 4.3202419 2.1565859 -6.1451621 -405.01911 0 1276300 -405.01911 -405.01911 -0.95479442 -1.1944037 -1.2187444 -0.4512351 -405.01911 0 1276400 -405.01911 -405.01911 -0.042841405 -0.033041211 -0.30111226 0.20562925 -405.01911 0 1276500 -405.01911 -405.01911 -0.21383902 -0.32404053 -0.10299375 -0.21448278 -405.01911 0 1276600 -405.01911 -405.01911 -0.00709476 0.011692433 -0.021983047 -0.010993666 -405.01911 0 1276700 -405.01911 -405.01911 0.017793752 -0.0065088865 0.031876113 0.028014031 -405.01911 0 1276800 -405.01911 -405.01911 -0.003725378 -0.0051173187 -0.00334 -0.0027188154 -405.01911 0 1276858 -405.01911 -405.01911 -0.0029387565 -0.0036908762 -0.001454906 -0.0036704874 -405.01911 0 Loop time of 22.1483 on 1 procs for 965 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 = -405.014047704 -405.019114769 -405.019114769 Force two-norm initial, final = 1.1785 4.78237e-06 Force max component initial, final = 1.07928 3.15056e-06 Final line search alpha, max atom move = 1 3.15056e-06 Iterations, force evaluations = 965 1930 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.89 | 18.89 | 18.89 | 0.0 | 85.29 Neigh | 1.1345 | 1.1345 | 1.1345 | 0.0 | 5.12 Comm | 0.55909 | 0.55909 | 0.55909 | 0.0 | 2.52 Output | 0.00046372 | 0.00046372 | 0.00046372 | 0.0 | 0.00 Modify | 0.018603 | 0.018603 | 0.018603 | 0.0 | 0.08 Other | | 1.545 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7387 ave 7387 max 7387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43368 ave 43368 max 43368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43368 Ave neighs/atom = 373.862 Neighbor list builds = 136 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 : 1276858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1276858 -405.13073 -405.13073 -223.18218 -50.210143 402.07794 -1021.4143 -405.13073 0 1276900 -405.13374 -405.13374 -124.21084 -144.08309 -145.85637 -82.693055 -405.13374 0 1277000 -405.13403 -405.13403 -17.162343 -30.538983 -4.8356522 -16.112394 -405.13403 0 1277100 -405.13406 -405.13406 6.705073 6.2345407 7.8307626 6.0499157 -405.13406 0 1277200 -405.13406 -405.13406 -2.3755296 -4.1485464 -3.3192293 0.34118701 -405.13406 0 1277300 -405.13407 -405.13407 0.62072753 1.0841689 -0.33653903 1.1145527 -405.13407 0 1277400 -405.13407 -405.13407 0.16872816 0.080024166 -0.18037244 0.60653274 -405.13407 0 1277500 -405.13407 -405.13407 -0.087215126 -0.15431266 -0.17899127 0.071658542 -405.13407 0 1277600 -405.13407 -405.13407 0.020318501 -0.037012044 0.020551732 0.077415814 -405.13407 0 1277700 -405.13407 -405.13407 0.0046749434 0.014997696 -0.013713843 0.012740977 -405.13407 0 1277800 -405.13407 -405.13407 0.028497684 0.011472606 0.033517397 0.04050305 -405.13407 0 1277900 -405.13407 -405.13407 0.012555499 0.049439378 -0.0044972635 -0.0072756181 -405.13407 0 1278000 -405.13407 -405.13407 0.00077573281 -0.016716159 0.0076529027 0.011390454 -405.13407 0 1278012 -405.13407 -405.13407 0.010216892 0.019268342 0.0043825928 0.0069997402 -405.13407 0 Loop time of 26.094 on 1 procs for 1154 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 = -405.130734525 -405.134065463 -405.134065463 Force two-norm initial, final = 0.980505 1.80147e-05 Force max component initial, final = 0.871992 1.64462e-05 Final line search alpha, max atom move = 1 1.64462e-05 Iterations, force evaluations = 1154 2308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.022 | 23.022 | 23.022 | 0.0 | 88.23 Neigh | 1.0792 | 1.0792 | 1.0792 | 0.0 | 4.14 Comm | 0.69422 | 0.69422 | 0.69422 | 0.0 | 2.66 Output | 0.00056481 | 0.00056481 | 0.00056481 | 0.0 | 0.00 Modify | 0.039376 | 0.039376 | 0.039376 | 0.0 | 0.15 Other | | 1.259 | | | 4.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7398 ave 7398 max 7398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43396 ave 43396 max 43396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43396 Ave neighs/atom = 374.103 Neighbor list builds = 128 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 : 1278012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278012 -405.21203 -405.21203 -150.13262 -245.81417 457.31641 -661.90011 -405.21203 0 1278100 -405.21362 -405.21362 12.849554 9.5271402 33.760218 -4.7386978 -405.21362 0 1278200 -405.21364 -405.21364 -1.2697704 -0.13730185 -6.2727594 2.6007501 -405.21364 0 1278300 -405.21364 -405.21364 -0.59197662 -3.1320296 -1.12821 2.4843097 -405.21364 0 1278400 -405.21364 -405.21364 1.53981 1.7396572 1.5740298 1.305743 -405.21364 0 1278500 -405.21364 -405.21364 -0.056373087 0.23933523 0.35668264 -0.76513713 -405.21364 0 1278600 -405.21364 -405.21364 0.00039657882 0.077221066 0.047198149 -0.12322948 -405.21364 0 1278621 -405.21364 -405.21364 0.060340339 0.050478612 0.038673014 0.09186939 -405.21364 0 Loop time of 13.9733 on 1 procs for 609 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 = -405.212028113 -405.213643649 -405.213643649 Force two-norm initial, final = 0.74497 9.67818e-05 Force max component initial, final = 0.564966 7.84251e-05 Final line search alpha, max atom move = 1 7.84251e-05 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.874 | 11.874 | 11.874 | 0.0 | 84.98 Neigh | 0.86385 | 0.86385 | 0.86385 | 0.0 | 6.18 Comm | 0.48133 | 0.48133 | 0.48133 | 0.0 | 3.44 Output | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.00 Modify | 0.001895 | 0.001895 | 0.001895 | 0.0 | 0.01 Other | | 0.7515 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7388 ave 7388 max 7388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43424 ave 43424 max 43424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43424 Ave neighs/atom = 374.345 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 : 1278621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1278621 -405.25436 -405.25436 -64.642681 -402.77806 529.20509 -320.35508 -405.25436 0 1278700 -405.25487 -405.25487 10.396567 6.0071022 11.629821 13.552777 -405.25487 0 1278800 -405.25488 -405.25488 0.34157699 0.12312556 2.5137587 -1.6121533 -405.25488 0 1278900 -405.25488 -405.25488 0.35006592 0.49072659 -2.755932 3.3154032 -405.25488 0 1279000 -405.25488 -405.25488 -0.26595806 -0.29808981 -0.19073612 -0.30904826 -405.25488 0 1279100 -405.25488 -405.25488 0.027480889 0.030113124 0.02734232 0.024987221 -405.25488 0 1279200 -405.25488 -405.25488 0.0055386426 0.00057003843 0.018376735 -0.0023308456 -405.25488 0 1279300 -405.25488 -405.25488 -0.00044490398 0.0017838859 -0.00033191429 -0.0027866836 -405.25488 0 1279400 -405.25488 -405.25488 2.1573102e-08 7.5745584e-08 -2.1055337e-08 1.0029058e-08 -405.25488 0 1279444 -405.25488 -405.25488 1.0375896e-09 -1.231171e-09 2.3409346e-09 2.003005e-09 -405.25488 0 Loop time of 18.317 on 1 procs for 823 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 = -405.254359721 -405.254880821 -405.254880821 Force two-norm initial, final = 0.638617 5.67662e-12 Force max component initial, final = 0.451648 1.99715e-12 Final line search alpha, max atom move = 1 1.99715e-12 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.237 | 16.237 | 16.237 | 0.0 | 88.64 Neigh | 0.55808 | 0.55808 | 0.55808 | 0.0 | 3.05 Comm | 0.41496 | 0.41496 | 0.41496 | 0.0 | 2.27 Output | 0.00044441 | 0.00044441 | 0.00044441 | 0.0 | 0.00 Modify | 0.0020022 | 0.0020022 | 0.0020022 | 0.0 | 0.01 Other | | 1.105 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7388 ave 7388 max 7388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43395 ave 43395 max 43395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43395 Ave neighs/atom = 374.095 Neighbor list builds = 68 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1279444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279444 -405.25944 -405.25944 15.096975 -521.71072 562.63764 4.364011 -405.25944 0 1279500 -405.25963 -405.25963 -1.7414484 0.91166354 -1.5132103 -4.6227985 -405.25963 0 1279600 -405.25963 -405.25963 1.2550997 1.5059698 1.4628827 0.79644646 -405.25963 0 1279700 -405.25963 -405.25963 -0.22920684 -0.32825217 -0.12254734 -0.23682101 -405.25963 0 1279800 -405.25963 -405.25963 -0.0087439106 0.03907602 0.04211948 -0.10742723 -405.25963 0 1279808 -405.25963 -405.25963 -0.0048846385 -0.0048014139 -0.0067884469 -0.0030640547 -405.25963 0 Loop time of 7.79827 on 1 procs for 364 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 = -405.259437552 -405.25962863 -405.25962863 Force two-norm initial, final = 0.655324 2.15931e-05 Force max component initial, final = 0.480147 5.7912e-06 Final line search alpha, max atom move = 1 5.7912e-06 Iterations, force evaluations = 364 728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2476 | 7.2476 | 7.2476 | 0.0 | 92.94 Neigh | 0.045164 | 0.045164 | 0.045164 | 0.0 | 0.58 Comm | 0.13013 | 0.13013 | 0.13013 | 0.0 | 1.67 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.00 Modify | 0.00086045 | 0.00086045 | 0.00086045 | 0.0 | 0.01 Other | | 0.3743 | | | 4.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7397 ave 7397 max 7397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43396 ave 43396 max 43396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43396 Ave neighs/atom = 374.103 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 : 1279808 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1279808 -405.23344 -405.23344 63.052526 -620.61053 570.37141 239.39671 -405.23344 0 1279900 -405.23379 -405.23379 2.3113554 9.7001958 -0.85614179 -1.9099878 -405.23379 0 1280000 -405.2338 -405.2338 -1.3400477 0.73094482 -4.3964082 -0.35467976 -405.2338 0 1280100 -405.2338 -405.2338 0.10539941 -0.18597892 1.7511725 -1.2489954 -405.2338 0 1280200 -405.2338 -405.2338 -0.49342371 -0.35566308 -0.39445767 -0.73015036 -405.2338 0 1280300 -405.2338 -405.2338 0.00061944586 0.00049070171 -0.0041220377 0.0054896736 -405.2338 0 1280400 -405.2338 -405.2338 -0.0038915887 0.0040395268 -0.011088364 -0.0046259288 -405.2338 0 1280500 -405.2338 -405.2338 -0.0001754266 -0.00077548545 7.9458859e-05 0.00016974679 -405.2338 0 1280600 -405.2338 -405.2338 -2.6574077e-07 -2.2927992e-07 -5.8136299e-07 1.3420618e-08 -405.2338 0 1280700 -405.2338 -405.2338 3.980248e-09 2.9607877e-09 5.9268138e-09 3.0531424e-09 -405.2338 0 1280780 -405.2338 -405.2338 -7.5033499e-09 -6.8551757e-09 -1.0579963e-08 -5.0749113e-09 -405.2338 0 Loop time of 21.1983 on 1 procs for 972 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 = -405.233437037 -405.233798023 -405.233798023 Force two-norm initial, final = 0.751187 1.25216e-11 Force max component initial, final = 0.529685 9.02752e-12 Final line search alpha, max atom move = 1 9.02752e-12 Iterations, force evaluations = 972 1944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.964 | 18.964 | 18.964 | 0.0 | 89.46 Neigh | 0.31334 | 0.31334 | 0.31334 | 0.0 | 1.48 Comm | 0.37036 | 0.37036 | 0.37036 | 0.0 | 1.75 Output | 0.00044799 | 0.00044799 | 0.00044799 | 0.0 | 0.00 Modify | 0.022985 | 0.022985 | 0.022985 | 0.0 | 0.11 Other | | 1.527 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7397 ave 7397 max 7397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1280780 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1280780 -405.18481 -405.18481 78.451828 -713.56892 551.78887 397.13554 -405.18481 0 1280800 -405.18549 -405.18549 -2.403084 14.830537 1.191919 -23.231709 -405.18549 0 1280900 -405.18557 -405.18557 -1.7735783 -4.7269518 0.75291918 -1.3467023 -405.18557 0 1281000 -405.18557 -405.18557 0.18907895 2.0168998 -0.49042831 -0.95923466 -405.18557 0 1281100 -405.18558 -405.18558 -0.33895283 -0.32176594 -1.4351365 0.7400439 -405.18558 0 1281200 -405.18558 -405.18558 -0.040558599 -0.44975743 -0.29408248 0.62216411 -405.18558 0 1281300 -405.18558 -405.18558 0.080454096 -0.027405241 0.1648895 0.10387803 -405.18558 0 1281400 -405.18558 -405.18558 -0.0026497149 -0.004261144 -0.0030757651 -0.00061223557 -405.18558 0 1281500 -405.18558 -405.18558 1.705891e-06 -7.0961058e-05 7.5361083e-05 7.1764794e-07 -405.18558 0 1281600 -405.18558 -405.18558 -9.357806e-09 -6.251152e-09 -1.4175674e-08 -7.6465915e-09 -405.18558 0 1281686 -405.18558 -405.18558 -3.1778334e-09 -5.3077847e-09 -2.8485013e-09 -1.3772143e-09 -405.18558 0 Loop time of 19.7901 on 1 procs for 906 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 = -405.184805196 -405.185575126 -405.185575126 Force two-norm initial, final = 0.850368 6.72071e-12 Force max component initial, final = 0.609052 4.53241e-12 Final line search alpha, max atom move = 1 4.53241e-12 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.787 | 17.787 | 17.787 | 0.0 | 89.88 Neigh | 0.40327 | 0.40327 | 0.40327 | 0.0 | 2.04 Comm | 0.50864 | 0.50864 | 0.50864 | 0.0 | 2.57 Output | 0.00046372 | 0.00046372 | 0.00046372 | 0.0 | 0.00 Modify | 0.0027318 | 0.0027318 | 0.0027318 | 0.0 | 0.01 Other | | 1.087 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7424 ave 7424 max 7424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43386 ave 43386 max 43386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43386 Ave neighs/atom = 374.017 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 : 1281686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1281686 -405.12303 -405.12303 105.12418 -711.81961 510.92278 516.26936 -405.12303 0 1281700 -405.12397 -405.12397 -4.7470438 -178.91238 145.33054 19.340702 -405.12397 0 1281800 -405.12412 -405.12412 -2.581585 6.4431227 -17.216943 3.0290653 -405.12412 0 1281900 -405.12413 -405.12413 2.1173418 1.2726215 0.9155195 4.1638845 -405.12413 0 1282000 -405.12413 -405.12413 -1.2475549 -1.1289001 -1.0738723 -1.5398923 -405.12413 0 1282100 -405.12413 -405.12413 -0.13859028 -0.01940498 -1.1330418 0.73667592 -405.12413 0 1282200 -405.12413 -405.12413 0.025921014 0.027962261 0.071233214 -0.021432434 -405.12413 0 1282300 -405.12413 -405.12413 0.0047577153 0.00072058331 0.0029195508 0.010633012 -405.12413 0 1282400 -405.12413 -405.12413 5.7746088e-08 -1.2358774e-07 -9.9460154e-07 1.2914275e-06 -405.12413 0 1282500 -405.12413 -405.12413 1.1202891e-09 -2.3036714e-09 4.5064662e-08 -3.9400123e-08 -405.12413 0 1282576 -405.12413 -405.12413 -1.4259732e-09 -4.4103108e-09 -6.2567042e-10 7.5806163e-10 -405.12413 0 Loop time of 19.8171 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 = -405.123029617 -405.124130912 -405.124130912 Force two-norm initial, final = 0.882198 6.32415e-12 Force max component initial, final = 0.607602 3.76633e-12 Final line search alpha, max atom move = 1 3.76633e-12 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.407 | 17.407 | 17.407 | 0.0 | 87.84 Neigh | 0.60448 | 0.60448 | 0.60448 | 0.0 | 3.05 Comm | 0.55056 | 0.55056 | 0.55056 | 0.0 | 2.78 Output | 0.00043941 | 0.00043941 | 0.00043941 | 0.0 | 0.00 Modify | 0.002105 | 0.002105 | 0.002105 | 0.0 | 0.01 Other | | 1.253 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 72 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1282576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1282576 -405.0573 -405.0573 114.58353 -659.96359 448.34926 555.36492 -405.0573 0 1282600 -405.0584 -405.0584 42.041358 -48.225976 88.432734 85.917318 -405.0584 0 1282700 -405.0585 -405.0585 0.83624253 4.5503238 -0.034017329 -2.0075789 -405.0585 0 1282800 -405.0585 -405.0585 0.14029201 0.77080491 -0.6702862 0.32035732 -405.0585 0 1282900 -405.0585 -405.0585 -0.03585492 -0.16807416 -0.46102173 0.52153112 -405.0585 0 1283000 -405.0585 -405.0585 0.12289583 0.093267945 0.17141183 0.10400772 -405.0585 0 1283100 -405.0585 -405.0585 -0.017982723 -0.10822926 -0.082621972 0.13690306 -405.0585 0 1283200 -405.0585 -405.0585 0.0007927773 -0.0011999417 8.7679949e-05 0.0034905937 -405.0585 0 1283300 -405.0585 -405.0585 5.1910868e-05 3.2688048e-05 7.009381e-05 5.2950744e-05 -405.0585 0 1283331 -405.0585 -405.0585 4.8765634e-07 -9.3213802e-07 2.0946858e-06 3.004213e-07 -405.0585 0 Loop time of 16.6593 on 1 procs for 755 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 = -405.057302913 -405.058498285 -405.058498285 Force two-norm initial, final = 0.846528 6.79585e-09 Force max component initial, final = 0.56339 1.78795e-09 Final line search alpha, max atom move = 1 1.78795e-09 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.352 | 14.352 | 14.352 | 0.0 | 86.15 Neigh | 0.64491 | 0.64491 | 0.64491 | 0.0 | 3.87 Comm | 0.36506 | 0.36506 | 0.36506 | 0.0 | 2.19 Output | 0.00038958 | 0.00038958 | 0.00038958 | 0.0 | 0.00 Modify | 0.0018332 | 0.0018332 | 0.0018332 | 0.0 | 0.01 Other | | 1.295 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43390 ave 43390 max 43390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43390 Ave neighs/atom = 374.052 Neighbor list builds = 58 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1283331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1283331 -404.9956 -404.9956 123.47173 -569.65052 369.44943 570.61628 -404.9956 0 1283400 -404.9966 -404.9966 7.9970591 44.033994 -16.869127 -3.1736893 -404.9966 0 1283500 -404.99664 -404.99664 -5.286409 -6.7752627 -12.731989 3.6480246 -404.99664 0 1283600 -404.99664 -404.99664 -0.36001421 -1.2470752 -0.062208542 0.22924112 -404.99664 0 1283700 -404.99664 -404.99664 0.93790083 1.6302191 0.57438099 0.60910242 -404.99664 0 1283800 -404.99664 -404.99664 0.20257918 0.16617754 0.24223814 0.19932186 -404.99664 0 1283900 -404.99664 -404.99664 0.070050252 0.023177705 0.11058566 0.076387393 -404.99664 0 1284000 -404.99664 -404.99664 0.095875982 0.11503352 0.11164121 0.060953213 -404.99664 0 1284100 -404.99664 -404.99664 -0.011625311 0.0046137523 0.039502447 -0.078992132 -404.99664 0 1284200 -404.99664 -404.99664 0.018507944 0.020055226 0.0099672126 0.025501392 -404.99664 0 1284300 -404.99664 -404.99664 -0.0075157758 -0.016532719 0.013748855 -0.019763464 -404.99664 0 1284400 -404.99664 -404.99664 -2.5365618e-05 -0.0005957109 0.00011539372 0.00040422032 -404.99664 0 1284500 -404.99664 -404.99664 -1.5027562e-06 -3.494629e-05 2.6328554e-05 4.1094673e-06 -404.99664 0 1284579 -404.99664 -404.99664 -3.7466281e-07 -1.8549519e-07 -4.0001723e-07 -5.38476e-07 -404.99664 0 Loop time of 27.3136 on 1 procs for 1248 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 = -404.995597567 -404.996637338 -404.996637338 Force two-norm initial, final = 0.773522 6.01723e-10 Force max component initial, final = 0.487166 4.59682e-10 Final line search alpha, max atom move = 1 4.59682e-10 Iterations, force evaluations = 1248 2496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.746 | 23.746 | 23.746 | 0.0 | 86.94 Neigh | 0.65629 | 0.65629 | 0.65629 | 0.0 | 2.40 Comm | 0.67611 | 0.67611 | 0.67611 | 0.0 | 2.48 Output | 0.00058436 | 0.00058436 | 0.00058436 | 0.0 | 0.00 Modify | 0.043727 | 0.043727 | 0.043727 | 0.0 | 0.16 Other | | 2.19 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 76 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 : 1284579 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1284579 -404.94397 -404.94397 95.581661 -461.83373 282.7366 465.84211 -404.94397 0 1284600 -404.94461 -404.94461 25.600911 -15.26809 21.135001 70.935823 -404.94461 0 1284700 -404.94467 -404.94467 1.7441809 -4.6136015 6.4334717 3.4126726 -404.94467 0 1284800 -404.94467 -404.94467 1.2816493 1.3317776 4.7996717 -2.2865014 -404.94467 0 1284900 -404.94467 -404.94467 0.81345682 0.55749989 1.0947734 0.78809717 -404.94467 0 1285000 -404.94467 -404.94467 0.00010735159 0.015060338 -0.022540451 0.0078021678 -404.94467 0 1285072 -404.94467 -404.94467 -0.019859543 -0.029168275 -0.026723629 -0.0036867239 -404.94467 0 Loop time of 10.9295 on 1 procs for 493 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 = -404.943965448 -404.944671122 -404.944671122 Force two-norm initial, final = 0.62401 5.20274e-05 Force max component initial, final = 0.397753 2.49121e-05 Final line search alpha, max atom move = 1 2.49121e-05 Iterations, force evaluations = 493 986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.658 | 9.658 | 9.658 | 0.0 | 88.37 Neigh | 0.31384 | 0.31384 | 0.31384 | 0.0 | 2.87 Comm | 0.21465 | 0.21465 | 0.21465 | 0.0 | 1.96 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.00 Modify | 0.0011408 | 0.0011408 | 0.0011408 | 0.0 | 0.01 Other | | 0.7417 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43406 ave 43406 max 43406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43406 Ave neighs/atom = 374.19 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 : 1285072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285072 -404.9067 -404.9067 77.362511 -307.18077 188.72057 350.54774 -404.9067 0 1285100 -404.90705 -404.90705 -8.7863207 10.875622 -12.747503 -24.487081 -404.90705 0 1285200 -404.90708 -404.90708 3.129367 -1.513279 4.9782045 5.9231755 -404.90708 0 1285300 -404.90708 -404.90708 0.21690858 0.55339823 -0.73569095 0.83301847 -404.90708 0 1285400 -404.90708 -404.90708 1.0973035 1.0311692 1.649697 0.61104443 -404.90708 0 1285500 -404.90708 -404.90708 -0.13774197 -0.12929731 0.0080662232 -0.29199483 -404.90708 0 1285600 -404.90708 -404.90708 0.037714696 0.036948395 0.01786189 0.058333805 -404.90708 0 1285700 -404.90708 -404.90708 -0.016051002 -0.017436077 -0.0086679693 -0.022048961 -404.90708 0 1285714 -404.90708 -404.90708 0.00088918131 0.0023383194 0.0036069813 -0.0032777568 -404.90708 0 Loop time of 13.9598 on 1 procs for 642 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 = -404.906703527 -404.90708002 -404.90708002 Force two-norm initial, final = 0.439917 6.87444e-06 Force max component initial, final = 0.299333 3.07993e-06 Final line search alpha, max atom move = 1 3.07993e-06 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.335 | 12.335 | 12.335 | 0.0 | 88.36 Neigh | 0.34991 | 0.34991 | 0.34991 | 0.0 | 2.51 Comm | 0.42753 | 0.42753 | 0.42753 | 0.0 | 3.06 Output | 0.00035596 | 0.00035596 | 0.00035596 | 0.0 | 0.00 Modify | 0.0015593 | 0.0015593 | 0.0015593 | 0.0 | 0.01 Other | | 0.8451 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 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 : 1285714 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1285714 -404.88671 -404.88671 53.255612 -146.47982 111.73442 194.51224 -404.88671 0 1285800 -404.88682 -404.88682 -0.36805588 5.8089193 -3.3427258 -3.5703612 -404.88682 0 1285900 -404.88682 -404.88682 -0.21095627 0.46721907 0.82752458 -1.9276124 -404.88682 0 1286000 -404.88682 -404.88682 0.21990997 0.16475673 0.049100476 0.4458727 -404.88682 0 1286100 -404.88682 -404.88682 0.00058346004 0.0012901161 -0.0014637835 0.0019240475 -404.88682 0 1286200 -404.88682 -404.88682 -0.0094637584 -0.009035861 -0.0077905045 -0.01156491 -404.88682 0 1286300 -404.88682 -404.88682 0.017517354 -0.0039054124 0.0072201563 0.049237318 -404.88682 0 1286354 -404.88682 -404.88682 -0.0092411373 -0.0031498083 -0.0034103028 -0.021163301 -404.88682 0 Loop time of 13.9662 on 1 procs for 640 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 = -404.886705731 -404.88681773 -404.88681773 Force two-norm initial, final = 0.234681 2.0099e-05 Force max component initial, final = 0.166104 1.80721e-05 Final line search alpha, max atom move = 1 1.80721e-05 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.48 | 12.48 | 12.48 | 0.0 | 89.36 Neigh | 0.2654 | 0.2654 | 0.2654 | 0.0 | 1.90 Comm | 0.36763 | 0.36763 | 0.36763 | 0.0 | 2.63 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.00 Modify | 0.0015585 | 0.0015585 | 0.0015585 | 0.0 | 0.01 Other | | 0.851 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1286354 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286354 -404.88522 -404.88522 14.541364 7.605278 7.9209453 28.097867 -404.88522 0 1286400 -404.88523 -404.88523 -4.561472 -1.9163565 -10.090429 -1.6776303 -404.88523 0 1286500 -404.88523 -404.88523 -0.47364513 -1.8331372 -0.94822795 1.3604298 -404.88523 0 1286600 -404.88523 -404.88523 -0.20160362 -0.68987864 -0.12742174 0.21248954 -404.88523 0 1286700 -404.88523 -404.88523 0.033673986 0.072461239 -0.0097372804 0.038298 -404.88523 0 1286800 -404.88523 -404.88523 -0.014768869 -0.0153726 -0.021555011 -0.007378997 -404.88523 0 1286805 -404.88523 -404.88523 0.012135121 0.017193827 0.011614739 0.0075967984 -404.88523 0 Loop time of 9.72308 on 1 procs for 451 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 = -404.885217531 -404.885227855 -404.885227855 Force two-norm initial, final = 0.0296962 2.05886e-05 Force max component initial, final = 0.0239952 1.46834e-05 Final line search alpha, max atom move = 1 1.46834e-05 Iterations, force evaluations = 451 902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7076 | 8.7076 | 8.7076 | 0.0 | 89.56 Neigh | 0.073576 | 0.073576 | 0.073576 | 0.0 | 0.76 Comm | 0.2906 | 0.2906 | 0.2906 | 0.0 | 2.99 Output | 0.00023437 | 0.00023437 | 0.00023437 | 0.0 | 0.00 Modify | 0.0010369 | 0.0010369 | 0.0010369 | 0.0 | 0.01 Other | | 0.65 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43454 ave 43454 max 43454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43454 Ave neighs/atom = 374.603 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 : 1286805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1286805 -404.90246 -404.90246 -49.372532 127.32356 -108.11592 -167.32523 -404.90246 0 1286900 -404.90256 -404.90256 -5.5939191 -4.4516128 -3.4014218 -8.9287227 -404.90256 0 1287000 -404.90256 -404.90256 -1.9877558 -2.4900303 -3.1808846 -0.29235263 -404.90256 0 1287100 -404.90256 -404.90256 -0.40921303 -1.5110754 0.70148462 -0.41804828 -404.90256 0 1287200 -404.90256 -404.90256 0.16528481 0.39826444 0.52488495 -0.42729496 -404.90256 0 1287300 -404.90256 -404.90256 -0.0020608744 -0.0040621078 0.0042699707 -0.0063904862 -404.90256 0 1287400 -404.90256 -404.90256 -0.00066931628 -8.1153412e-05 -0.00086320971 -0.0010635857 -404.90256 0 1287500 -404.90256 -404.90256 -4.5281557e-05 -0.00015586302 6.5521501e-05 -4.5503146e-05 -404.90256 0 1287600 -404.90256 -404.90256 -2.1001086e-08 -1.5967373e-08 -2.6357149e-08 -2.0678737e-08 -404.90256 0 1287700 -404.90256 -404.90256 -1.6221641e-09 -8.8659643e-09 2.4636909e-08 -2.0637437e-08 -404.90256 0 1287793 -404.90256 -404.90256 -5.5331254e-09 -5.6139811e-09 -1.346463e-08 2.4792351e-09 -404.90256 0 Loop time of 21.3344 on 1 procs for 988 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 = -404.902463608 -404.902559016 -404.902559016 Force two-norm initial, final = 0.207573 1.30254e-11 Force max component initial, final = 0.142895 1.14988e-11 Final line search alpha, max atom move = 1 1.14988e-11 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.194 | 19.194 | 19.194 | 0.0 | 89.97 Neigh | 0.27747 | 0.27747 | 0.27747 | 0.0 | 1.30 Comm | 0.47401 | 0.47401 | 0.47401 | 0.0 | 2.22 Output | 0.00044703 | 0.00044703 | 0.00044703 | 0.0 | 0.00 Modify | 0.022719 | 0.022719 | 0.022719 | 0.0 | 0.11 Other | | 1.366 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43446 ave 43446 max 43446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43446 Ave neighs/atom = 374.534 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 : 1287793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1287793 -404.93727 -404.93727 -80.136619 276.75759 -194.72295 -322.4445 -404.93727 0 1287800 -404.9375 -404.9375 11.594394 3.5509102 37.093934 -5.8616631 -404.9375 0 1287900 -404.93761 -404.93761 -0.64470797 1.3032102 -0.47810332 -2.7592307 -404.93761 0 1288000 -404.93761 -404.93761 -0.18693241 -0.73828426 0.66799435 -0.49050731 -404.93761 0 1288100 -404.93761 -404.93761 -0.65255594 -0.3641217 -0.5229518 -1.0705943 -404.93761 0 1288200 -404.93761 -404.93761 -0.013939523 -0.095956457 -0.033367782 0.087505671 -404.93761 0 1288300 -404.93761 -404.93761 0.00051338163 -0.0077374247 -0.00075268825 0.010030258 -404.93761 0 1288400 -404.93761 -404.93761 -0.00076035064 -7.0215817e-05 -0.00086860006 -0.0013422361 -404.93761 0 1288500 -404.93761 -404.93761 -0.00022162341 -0.00022911569 -0.00021970911 -0.00021604544 -404.93761 0 1288600 -404.93761 -404.93761 -7.3741008e-09 1.6737395e-08 -2.2291562e-08 -1.6568136e-08 -404.93761 0 1288682 -404.93761 -404.93761 -5.0998955e-09 -6.611275e-09 -2.9491032e-09 -5.7393082e-09 -404.93761 0 Loop time of 19.0937 on 1 procs for 889 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 = -404.937273295 -404.937610062 -404.937610062 Force two-norm initial, final = 0.409279 8.79163e-12 Force max component initial, final = 0.275356 5.6447e-12 Final line search alpha, max atom move = 1 5.6447e-12 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.096 | 17.096 | 17.096 | 0.0 | 89.54 Neigh | 0.29859 | 0.29859 | 0.29859 | 0.0 | 1.56 Comm | 0.45947 | 0.45947 | 0.45947 | 0.0 | 2.41 Output | 0.00042725 | 0.00042725 | 0.00042725 | 0.0 | 0.00 Modify | 0.002074 | 0.002074 | 0.002074 | 0.0 | 0.01 Other | | 1.237 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43460 ave 43460 max 43460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43460 Ave neighs/atom = 374.655 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 : 1288682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1288682 -404.98687 -404.98687 -101.84295 419.76657 -268.15703 -457.1384 -404.98687 0 1288700 -404.98744 -404.98744 1.0247985 -31.812955 56.878249 -21.990899 -404.98744 0 1288800 -404.98754 -404.98754 -8.4426646 -22.362109 -6.1019979 3.1361132 -404.98754 0 1288900 -404.98754 -404.98754 -0.16529691 -2.0105951 2.1047372 -0.59003286 -404.98754 0 1289000 -404.98754 -404.98754 0.30867418 0.51010923 0.95867397 -0.54276067 -404.98754 0 1289100 -404.98754 -404.98754 -0.29860049 -0.032273251 -0.13380038 -0.72972785 -404.98754 0 1289200 -404.98754 -404.98754 -0.07082168 -0.042631949 -0.033757794 -0.1360753 -404.98754 0 1289300 -404.98754 -404.98754 -0.025727473 0.019300853 -0.0022515811 -0.09423169 -404.98754 0 1289400 -404.98754 -404.98754 -0.0003657376 -0.0027817288 -0.0024564102 0.0041409261 -404.98754 0 1289439 -404.98754 -404.98754 0.0001339679 -0.00065209428 -0.00027869525 0.0013326932 -404.98754 0 Loop time of 16.6403 on 1 procs for 757 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 = -404.986867618 -404.987540724 -404.987540724 Force two-norm initial, final = 0.590969 2.0096e-06 Force max component initial, final = 0.390355 1.13808e-06 Final line search alpha, max atom move = 1 1.13808e-06 Iterations, force evaluations = 757 1514 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.564 | 14.564 | 14.564 | 0.0 | 87.52 Neigh | 0.45158 | 0.45158 | 0.45158 | 0.0 | 2.71 Comm | 0.47889 | 0.47889 | 0.47889 | 0.0 | 2.88 Output | 0.00043416 | 0.00043416 | 0.00043416 | 0.0 | 0.00 Modify | 0.0017819 | 0.0017819 | 0.0017819 | 0.0 | 0.01 Other | | 1.143 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43480 ave 43480 max 43480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43480 Ave neighs/atom = 374.828 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 : 1289439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1289439 -405.04687 -405.04687 -108.27934 554.0451 -348.64181 -530.24131 -405.04687 0 1289500 -405.0478 -405.0478 38.680509 34.630568 41.350538 40.06042 -405.0478 0 1289600 -405.04784 -405.04784 -1.2478264 3.2025093 -0.28729088 -6.6586975 -405.04784 0 1289700 -405.04784 -405.04784 -2.9211503 -1.6268402 -1.1053482 -6.0312625 -405.04784 0 1289800 -405.04784 -405.04784 -0.1562988 -0.00063526882 0.08920739 -0.55746853 -405.04784 0 1289900 -405.04784 -405.04784 -0.35278965 0.10326749 -0.015838139 -1.1457983 -405.04784 0 1290000 -405.04784 -405.04784 -0.088201328 -0.019420071 -0.096254184 -0.14892973 -405.04784 0 1290100 -405.04784 -405.04784 -0.12727588 -0.14490378 -0.055591225 -0.18133263 -405.04784 0 1290200 -405.04784 -405.04784 -0.0024847359 -0.0062690235 -0.003083047 0.0018978629 -405.04784 0 1290300 -405.04784 -405.04784 4.2743421e-05 -1.4590029e-05 -0.00017088299 0.00031370329 -405.04784 0 1290394 -405.04784 -405.04784 3.614761e-06 1.7746975e-06 5.7649146e-06 3.304671e-06 -405.04784 0 Loop time of 21.1265 on 1 procs for 955 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 = -405.046869402 -405.047841574 -405.047841574 Force two-norm initial, final = 0.734943 8.40077e-09 Force max component initial, final = 0.473066 4.92271e-09 Final line search alpha, max atom move = 1 4.92271e-09 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.384 | 18.384 | 18.384 | 0.0 | 87.02 Neigh | 0.87858 | 0.87858 | 0.87858 | 0.0 | 4.16 Comm | 0.58566 | 0.58566 | 0.58566 | 0.0 | 2.77 Output | 0.00043511 | 0.00043511 | 0.00043511 | 0.0 | 0.00 Modify | 0.022723 | 0.022723 | 0.022723 | 0.0 | 0.11 Other | | 1.255 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43516 ave 43516 max 43516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43516 Ave neighs/atom = 375.138 Neighbor list builds = 96 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1290394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1290394 -405.11174 -405.11174 -117.16261 640.56964 -422.65715 -569.40032 -405.11174 0 1290400 -405.11252 -405.11252 -97.582178 -134.9083 -23.437151 -134.40109 -405.11252 0 1290500 -405.11287 -405.11287 -17.492483 -15.319799 -23.116467 -14.041182 -405.11287 0 1290600 -405.11288 -405.11288 0.51634261 -2.6919129 5.4976321 -1.2566914 -405.11288 0 1290700 -405.11289 -405.11289 -0.31214208 1.0167211 -2.1201974 0.16705002 -405.11289 0 1290800 -405.11289 -405.11289 -1.1853675 -1.3288634 -1.9679485 -0.2592907 -405.11289 0 1290900 -405.11289 -405.11289 -0.37697324 -0.95402342 -0.56183338 0.38493709 -405.11289 0 1291000 -405.11289 -405.11289 -0.0082219214 0.0045315815 -0.00065882689 -0.028538519 -405.11289 0 1291100 -405.11289 -405.11289 0.0047382009 0.0055815178 0.0057515472 0.0028815378 -405.11289 0 1291200 -405.11289 -405.11289 1.67305e-06 2.7842619e-05 2.9207243e-05 -5.2030712e-05 -405.11289 0 1291300 -405.11289 -405.11289 1.3288262e-07 1.5176683e-07 1.0803736e-07 1.3884367e-07 -405.11289 0 1291306 -405.11289 -405.11289 1.4634689e-07 2.1125971e-07 7.4402951e-08 1.53378e-07 -405.11289 0 Loop time of 20.652 on 1 procs for 912 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 = -405.111737281 -405.112885864 -405.112885864 Force two-norm initial, final = 0.831658 2.4561e-10 Force max component initial, final = 0.546893 1.80289e-10 Final line search alpha, max atom move = 1 1.80289e-10 Iterations, force evaluations = 912 1824 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.906 | 17.906 | 17.906 | 0.0 | 86.70 Neigh | 1.0431 | 1.0431 | 1.0431 | 0.0 | 5.05 Comm | 0.49361 | 0.49361 | 0.49361 | 0.0 | 2.39 Output | 0.00050879 | 0.00050879 | 0.00050879 | 0.0 | 0.00 Modify | 0.002141 | 0.002141 | 0.002141 | 0.0 | 0.01 Other | | 1.207 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43536 ave 43536 max 43536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43536 Ave neighs/atom = 375.31 Neighbor list builds = 132 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1291306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1291306 -405.17369 -405.17369 -101.65705 697.8044 -486.01128 -516.76426 -405.17369 0 1291400 -405.17476 -405.17476 -0.5562727 6.7121542 -18.460566 10.079594 -405.17476 0 1291500 -405.17478 -405.17478 1.3190331 -5.2962099 2.026098 7.2272111 -405.17478 0 1291600 -405.17478 -405.17478 0.121957 0.46853052 1.6081283 -1.7107878 -405.17478 0 1291700 -405.17478 -405.17478 0.15578134 -0.098839749 -0.70457525 1.270759 -405.17478 0 1291800 -405.17478 -405.17478 -0.055728315 -0.10169907 -0.32012774 0.25464187 -405.17478 0 1291900 -405.17478 -405.17478 0.013093006 -0.072464578 0.11762947 -0.0058858706 -405.17478 0 1292000 -405.17478 -405.17478 -0.17589046 0.050893591 -0.26873676 -0.30982823 -405.17478 0 1292100 -405.17478 -405.17478 0.014121973 0.013197733 0.018166567 0.011001621 -405.17478 0 1292200 -405.17478 -405.17478 0.0017864088 -0.0033950926 -0.00062362544 0.0093779445 -405.17478 0 1292300 -405.17478 -405.17478 -0.0075821148 -0.008462828 -0.010694661 -0.0035888557 -405.17478 0 1292400 -405.17478 -405.17478 0.00018507723 0.00016374495 0.00024553903 0.00014594771 -405.17478 0 1292500 -405.17478 -405.17478 6.6800053e-08 1.6639994e-07 5.4354821e-09 2.8564734e-08 -405.17478 0 1292505 -405.17478 -405.17478 -2.5345123e-09 -1.3780012e-08 1.0343497e-08 -4.1670222e-09 -405.17478 0 Loop time of 26.3479 on 1 procs for 1199 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 = -405.173694243 -405.174779001 -405.174779001 Force two-norm initial, final = 0.863107 9.64643e-11 Force max component initial, final = 0.5957 1.91342e-11 Final line search alpha, max atom move = 1 1.91342e-11 Iterations, force evaluations = 1199 2398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.226 | 23.226 | 23.226 | 0.0 | 88.15 Neigh | 0.76303 | 0.76303 | 0.76303 | 0.0 | 2.90 Comm | 0.6824 | 0.6824 | 0.6824 | 0.0 | 2.59 Output | 0.00056863 | 0.00056863 | 0.00056863 | 0.0 | 0.00 Modify | 0.023698 | 0.023698 | 0.023698 | 0.0 | 0.09 Other | | 1.652 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7424 ave 7424 max 7424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43540 ave 43540 max 43540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43540 Ave neighs/atom = 375.345 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 : 1292505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1292505 -405.22375 -405.22375 -85.020189 694.10407 -533.26956 -415.89507 -405.22375 0 1292600 -405.22454 -405.22454 -0.29182931 -9.5997146 5.1736454 3.5505813 -405.22454 0 1292700 -405.22454 -405.22454 -4.597176 -7.9673805 -3.5427341 -2.2814134 -405.22454 0 1292800 -405.22454 -405.22454 0.020548987 -1.7481093 2.0750116 -0.26525527 -405.22454 0 1292900 -405.22454 -405.22454 -0.94410437 -0.38671188 -0.65119231 -1.7944089 -405.22454 0 1293000 -405.22454 -405.22454 0.77680682 1.3119096 0.027317453 0.99119345 -405.22454 0 1293100 -405.22454 -405.22454 -0.28333368 0.011902621 -0.37786625 -0.4840374 -405.22454 0 1293200 -405.22454 -405.22454 -0.010761954 0.01748007 0.049956771 -0.099722703 -405.22454 0 1293297 -405.22454 -405.22454 0.022708955 0.029972677 0.0054507963 0.032703392 -405.22454 0 Loop time of 17.2046 on 1 procs for 792 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 = -405.223748982 -405.224539519 -405.224539519 Force two-norm initial, final = 0.836535 4.31564e-05 Force max component initial, final = 0.59249 2.79182e-05 Final line search alpha, max atom move = 1 2.79182e-05 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.378 | 15.378 | 15.378 | 0.0 | 89.38 Neigh | 0.38562 | 0.38562 | 0.38562 | 0.0 | 2.24 Comm | 0.33336 | 0.33336 | 0.33336 | 0.0 | 1.94 Output | 0.041276 | 0.041276 | 0.041276 | 0.0 | 0.24 Modify | 0.043189 | 0.043189 | 0.043189 | 0.0 | 0.25 Other | | 1.024 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7406 ave 7406 max 7406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43552 ave 43552 max 43552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43552 Ave neighs/atom = 375.448 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 : 1293297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1293297 -405.25227 -405.25227 -66.239628 632.67396 -567.91427 -263.47858 -405.25227 0 1293300 -405.25246 -405.25246 8.853263 77.755374 99.920766 -151.11635 -405.25246 0 1293400 -405.25266 -405.25266 1.7337468 3.570751 -6.7283858 8.3588752 -405.25266 0 1293500 -405.25266 -405.25266 0.77635422 0.78308015 -1.7295517 3.2755342 -405.25266 0 1293600 -405.25266 -405.25266 0.5910618 0.84173469 -2.0555874 2.9870381 -405.25266 0 1293700 -405.25266 -405.25266 -0.082803326 0.13167673 0.20777947 -0.58786618 -405.25266 0 1293800 -405.25266 -405.25266 -0.10765139 -0.14413445 -0.16173444 -0.017085282 -405.25266 0 1293900 -405.25266 -405.25266 -0.14578528 -0.04350421 -0.20940117 -0.18445046 -405.25266 0 1294000 -405.25266 -405.25266 0.0900147 0.13926681 0.054790122 0.075987171 -405.25266 0 1294100 -405.25266 -405.25266 4.5924644e-06 1.3371411e-05 1.3329127e-05 -1.2923144e-05 -405.25266 0 1294200 -405.25266 -405.25266 6.2176005e-08 -2.6924201e-07 1.6878469e-07 2.8698534e-07 -405.25266 0 1294300 -405.25266 -405.25266 -5.459779e-09 -9.2336023e-09 -7.0142486e-10 -6.4443098e-09 -405.25266 0 1294333 -405.25266 -405.25266 -2.2468593e-09 -2.7294685e-09 -1.8707908e-09 -2.1403187e-09 -405.25266 0 Loop time of 22.6732 on 1 procs for 1036 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 = -405.252267576 -405.252662657 -405.252662657 Force two-norm initial, final = 0.763296 5.88078e-12 Force max component initial, final = 0.540013 2.32876e-12 Final line search alpha, max atom move = 1 2.32876e-12 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.285 | 20.285 | 20.285 | 0.0 | 89.47 Neigh | 0.45072 | 0.45072 | 0.45072 | 0.0 | 1.99 Comm | 0.63983 | 0.63983 | 0.63983 | 0.0 | 2.82 Output | 0.00055933 | 0.00055933 | 0.00055933 | 0.0 | 0.00 Modify | 0.022942 | 0.022942 | 0.022942 | 0.0 | 0.10 Other | | 1.274 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7406 ave 7406 max 7406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43580 ave 43580 max 43580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43580 Ave neighs/atom = 375.69 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 : 1294333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294333 -405.25055 -405.25055 -16.823615 539.21004 -570.28751 -19.393381 -405.25055 0 1294400 -405.25077 -405.25077 -4.3804541 -0.25855493 -4.7627204 -8.120087 -405.25077 0 1294500 -405.25077 -405.25077 0.24635134 1.5248723 -0.15450527 -0.63131304 -405.25077 0 1294600 -405.25077 -405.25077 -0.075487499 -0.52148852 -0.15475882 0.44978485 -405.25077 0 1294700 -405.25077 -405.25077 -0.30323492 -0.26298336 -0.77148092 0.12475951 -405.25077 0 1294800 -405.25077 -405.25077 -0.016070547 -0.056324562 -0.022682425 0.030795345 -405.25077 0 1294900 -405.25077 -405.25077 0.02345338 0.038480279 0.0043432713 0.027536589 -405.25077 0 1294931 -405.25077 -405.25077 -0.0050848299 -0.00568756 -0.0087905052 -0.00077642437 -405.25077 0 Loop time of 12.9864 on 1 procs for 598 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 = -405.250547955 -405.250768473 -405.250768473 Force two-norm initial, final = 0.670503 1.13104e-05 Force max component initial, final = 0.48674 7.50519e-06 Final line search alpha, max atom move = 1 7.50519e-06 Iterations, force evaluations = 598 1196 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.54 | 11.54 | 11.54 | 0.0 | 88.86 Neigh | 0.079021 | 0.079021 | 0.079021 | 0.0 | 0.61 Comm | 0.3024 | 0.3024 | 0.3024 | 0.0 | 2.33 Output | 0.00035334 | 0.00035334 | 0.00035334 | 0.0 | 0.00 Modify | 0.001405 | 0.001405 | 0.001405 | 0.0 | 0.01 Other | | 1.063 | | | 8.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7387 ave 7387 max 7387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43568 ave 43568 max 43568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43568 Ave neighs/atom = 375.586 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 : 1294931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1294931 -405.21234 -405.21234 87.190762 417.656 -536.68842 380.60471 -405.21234 0 1295000 -405.21284 -405.21284 -3.5662034 -4.0723981 -10.650083 4.0238706 -405.21284 0 1295100 -405.21285 -405.21285 1.96711 5.3108338 -1.0954496 1.6859459 -405.21285 0 1295200 -405.21285 -405.21285 0.99789231 -0.53368189 1.0265095 2.5008493 -405.21285 0 1295300 -405.21285 -405.21285 -0.080377437 0.17481957 -0.20729615 -0.20865573 -405.21285 0 1295347 -405.21285 -405.21285 -0.029663572 -0.099249121 0.032398805 -0.022140399 -405.21285 0 Loop time of 8.79284 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 = energy tolerance Energy initial, next-to-last, final = -405.212339004 -405.212851993 -405.212851993 Force two-norm initial, final = 0.672653 0.000114539 Force max component initial, final = 0.458003 8.46855e-05 Final line search alpha, max atom move = 1 8.46855e-05 Iterations, force evaluations = 416 832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7013 | 7.7013 | 7.7013 | 0.0 | 87.59 Neigh | 0.40705 | 0.40705 | 0.40705 | 0.0 | 4.63 Comm | 0.09166 | 0.09166 | 0.09166 | 0.0 | 1.04 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.00 Modify | 0.00092053 | 0.00092053 | 0.00092053 | 0.0 | 0.01 Other | | 0.5917 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7396 ave 7396 max 7396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43575 ave 43575 max 43575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43575 Ave neighs/atom = 375.647 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 : 1295347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1295347 -405.13521 -405.13521 144.26708 245.07293 -491.70131 679.42963 -405.13521 0 1295400 -405.13669 -405.13669 26.171451 32.495119 21.660213 24.359023 -405.13669 0 1295500 -405.13675 -405.13675 3.3588965 10.025625 -9.0787898 9.1298548 -405.13675 0 1295600 -405.13676 -405.13676 -1.669739 -1.0302443 0.95467546 -4.9336482 -405.13676 0 1295700 -405.13676 -405.13676 0.91105664 1.0226877 0.89353121 0.81695098 -405.13676 0 1295800 -405.13676 -405.13676 0.28508863 -0.52509921 1.4716159 -0.091250804 -405.13676 0 1295900 -405.13676 -405.13676 0.22350225 -0.27670535 1.1712092 -0.22399711 -405.13676 0 1296000 -405.13676 -405.13676 -0.055974698 -0.00064059769 0.017611934 -0.18489543 -405.13676 0 1296100 -405.13676 -405.13676 0.0012406972 0.00084244833 -0.0027233495 0.0056029929 -405.13676 0 1296200 -405.13676 -405.13676 -0.001292118 0.0034870625 -0.0016229631 -0.0057404534 -405.13676 0 1296300 -405.13676 -405.13676 0.0011977868 0.0019224464 0.00069253403 0.00097838007 -405.13676 0 1296400 -405.13676 -405.13676 -7.3796513e-06 1.8627772e-05 -2.5306305e-05 -1.5460421e-05 -405.13676 0 1296500 -405.13676 -405.13676 1.3340567e-08 2.8822979e-09 1.0036393e-08 2.710301e-08 -405.13676 0 1296526 -405.13676 -405.13676 9.8311238e-08 1.4998208e-07 6.2000813e-08 8.2950816e-08 -405.13676 0 Loop time of 24.8483 on 1 procs for 1179 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.135212745 -405.136756771 -405.136756771 Force two-norm initial, final = 0.771596 1.58021e-10 Force max component initial, final = 0.579856 1.28003e-10 Final line search alpha, max atom move = 1 1.28003e-10 Iterations, force evaluations = 1179 2358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.833 | 21.833 | 21.833 | 0.0 | 87.86 Neigh | 0.9207 | 0.9207 | 0.9207 | 0.0 | 3.71 Comm | 0.73805 | 0.73805 | 0.73805 | 0.0 | 2.97 Output | 0.00062871 | 0.00062871 | 0.00062871 | 0.0 | 0.00 Modify | 0.0027308 | 0.0027308 | 0.0027308 | 0.0 | 0.01 Other | | 1.353 | | | 5.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7395 ave 7395 max 7395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43526 ave 43526 max 43526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43526 Ave neighs/atom = 375.224 Neighbor list builds = 110 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1296526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1296526 -405.02181 -405.02181 225.76553 71.323269 -433.64324 1039.6165 -405.02181 0 1296600 -405.02504 -405.02504 5.6127023 -0.79087208 65.409696 -47.780717 -405.02504 0 1296700 -405.02511 -405.02511 -1.4930408 3.3068959 -10.104636 2.3186176 -405.02511 0 1296800 -405.02511 -405.02511 -1.3986412 -1.9415744 -3.6895947 1.4352454 -405.02511 0 1296900 -405.02511 -405.02511 0.16445882 0.35953325 -0.29322825 0.42707145 -405.02511 0 1297000 -405.02511 -405.02511 -0.01708336 0.075368087 -0.0094255001 -0.11719267 -405.02511 0 1297100 -405.02511 -405.02511 0.015472283 0.020535062 0.070850931 -0.044969145 -405.02511 0 1297200 -405.02511 -405.02511 0.0085965372 0.014010597 0.041981192 -0.030202177 -405.02511 0 1297300 -405.02511 -405.02511 5.0937519e-06 -3.3906625e-06 -2.5851935e-05 4.4523853e-05 -405.02511 0 1297400 -405.02511 -405.02511 3.9776424e-08 8.1307045e-09 5.5426516e-08 5.577205e-08 -405.02511 0 1297449 -405.02511 -405.02511 6.1225455e-09 1.4866786e-08 -4.7700519e-09 8.2709022e-09 -405.02511 0 Loop time of 19.489 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 = -405.021810335 -405.025110314 -405.025110314 Force two-norm initial, final = 1.00731 2.96246e-11 Force max component initial, final = 0.887358 1.26918e-11 Final line search alpha, max atom move = 1 1.26918e-11 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.615 | 16.615 | 16.615 | 0.0 | 85.25 Neigh | 0.83755 | 0.83755 | 0.83755 | 0.0 | 4.30 Comm | 0.74744 | 0.74744 | 0.74744 | 0.0 | 3.84 Output | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 0.00 Modify | 0.0021088 | 0.0021088 | 0.0021088 | 0.0 | 0.01 Other | | 1.287 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7394 ave 7394 max 7394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43490 ave 43490 max 43490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43490 Ave neighs/atom = 374.914 Neighbor list builds = 94 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1297449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1297449 -404.87878 -404.87878 279.40499 -104.66665 -361.86426 1304.7459 -404.87878 0 1297500 -404.88368 -404.88368 -86.991821 -87.969728 -44.326327 -128.67941 -404.88368 0 1297600 -404.88399 -404.88399 -20.134921 25.490997 -50.261321 -35.63444 -404.88399 0 1297700 -404.884 -404.884 -0.047701193 -2.0944363 0.38600717 1.5653255 -404.884 0 1297800 -404.884 -404.884 0.23810601 0.45932674 0.34833094 -0.093339665 -404.884 0 1297900 -404.884 -404.884 1.6351242 2.6181175 1.2372243 1.0500309 -404.884 0 1298000 -404.884 -404.884 -0.27422157 -0.52559473 -0.4675698 0.17049981 -404.884 0 1298100 -404.884 -404.884 -0.29967549 -0.15455893 -0.19697336 -0.54749419 -404.884 0 1298200 -404.884 -404.884 -0.0076755219 0.0029726393 -0.0021269406 -0.023872265 -404.884 0 1298300 -404.884 -404.884 0.0017897915 0.0020183741 -0.0033231239 0.0066741243 -404.884 0 1298400 -404.884 -404.884 -0.0021127662 -0.005258022 0.0038939445 -0.0049742211 -404.884 0 1298500 -404.884 -404.884 0.00079173454 0.0017840743 -0.00096959487 0.0015607242 -404.884 0 1298600 -404.884 -404.884 5.1713049e-08 1.3308083e-06 -6.3299635e-07 -5.4267284e-07 -404.884 0 1298700 -404.884 -404.884 1.1104834e-08 2.672332e-08 -5.0212698e-09 1.1612452e-08 -404.884 0 1298765 -404.884 -404.884 -2.5976719e-09 1.7223229e-10 -5.4525787e-09 -2.5126693e-09 -404.884 0 Loop time of 27.4139 on 1 procs for 1316 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.878784855 -404.884004099 -404.884004099 Force two-norm initial, final = 1.21852 9.50468e-12 Force max component initial, final = 1.11386 4.65642e-12 Final line search alpha, max atom move = 1 4.65642e-12 Iterations, force evaluations = 1316 2632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.27 | 24.27 | 24.27 | 0.0 | 88.53 Neigh | 0.78623 | 0.78623 | 0.78623 | 0.0 | 2.87 Comm | 0.53657 | 0.53657 | 0.53657 | 0.0 | 1.96 Output | 0.00061679 | 0.00061679 | 0.00061679 | 0.0 | 0.00 Modify | 0.019354 | 0.019354 | 0.019354 | 0.0 | 0.07 Other | | 1.802 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7384 ave 7384 max 7384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43458 ave 43458 max 43458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43458 Ave neighs/atom = 374.638 Neighbor list builds = 108 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1298765 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1298765 -404.71582 -404.71582 337.04801 -262.51473 -291.23195 1564.8907 -404.71582 0 1298800 -404.72231 -404.72231 -33.352363 67.05684 -119.94007 -47.173862 -404.72231 0 1298900 -404.72271 -404.72271 11.578816 13.181747 19.223074 2.3316283 -404.72271 0 1299000 -404.72271 -404.72271 -0.012631529 -0.3788491 -1.7357143 2.0766688 -404.72271 0 1299100 -404.72271 -404.72271 -1.2794853 -1.4963494 -1.8561206 -0.48598586 -404.72271 0 1299200 -404.72271 -404.72271 -1.1064723 -1.0743713 -0.73259235 -1.5124534 -404.72271 0 1299299 -404.72271 -404.72271 -0.043072069 0.017808361 -0.10204754 -0.044977027 -404.72271 0 Loop time of 11.573 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 = -404.715818559 -404.722713441 -404.722713441 Force two-norm initial, final = 1.44458 0.000114437 Force max component initial, final = 1.33625 8.71659e-05 Final line search alpha, max atom move = 1 8.71659e-05 Iterations, force evaluations = 534 1068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5717 | 9.5717 | 9.5717 | 0.0 | 82.71 Neigh | 0.77618 | 0.77618 | 0.77618 | 0.0 | 6.71 Comm | 0.4257 | 0.4257 | 0.4257 | 0.0 | 3.68 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.00 Modify | 0.0012612 | 0.0012612 | 0.0012612 | 0.0 | 0.01 Other | | 0.798 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7384 ave 7384 max 7384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 Neighbor list builds = 98 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1299299 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1299299 -404.5431 -404.5431 345.20753 -404.93184 -241.58336 1682.1378 -404.5431 0 1299300 -404.54378 -404.54378 -182.96479 -250.61104 -192.83479 -105.44853 -404.54378 0 1299400 -404.55088 -404.55088 74.156131 111.67962 121.87626 -11.087482 -404.55088 0 1299500 -404.55093 -404.55093 -0.59390786 0.17533356 -1.8479988 -0.1090583 -404.55093 0 1299600 -404.55093 -404.55093 -1.3190697 -0.48359001 -1.8411979 -1.6324213 -404.55093 0 1299700 -404.55093 -404.55093 -0.64013894 -0.081242894 0.46654639 -2.3057203 -404.55093 0 1299800 -404.55093 -404.55093 1.5974002 4.2559264 -0.017751796 0.554026 -404.55093 0 1299900 -404.55093 -404.55093 0.023562896 -0.15660079 0.73211762 -0.50482814 -404.55093 0 1300000 -404.55093 -404.55093 0.038098322 0.02729107 0.034527455 0.05247644 -404.55093 0 1300100 -404.55093 -404.55093 0.0019470897 0.0082933655 0.012336096 -0.014788193 -404.55093 0 1300200 -404.55093 -404.55093 -0.0045939482 -0.0047057952 -0.0040480688 -0.0050279805 -404.55093 0 1300300 -404.55093 -404.55093 -7.225914e-05 -0.00084023499 -0.00091817786 0.0015416354 -404.55093 0 1300400 -404.55093 -404.55093 -2.7409749e-06 0.00010011744 -0.00010680396 -1.5364016e-06 -404.55093 0 1300431 -404.55093 -404.55093 4.9789802e-06 9.1139565e-06 8.1111906e-07 5.0118651e-06 -404.55093 0 Loop time of 23.6109 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 = -404.543103298 -404.550928477 -404.550928477 Force two-norm initial, final = 1.56351 9.42666e-09 Force max component initial, final = 1.43676 7.78854e-09 Final line search alpha, max atom move = 1 7.78854e-09 Iterations, force evaluations = 1132 2264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.555 | 20.555 | 20.555 | 0.0 | 87.06 Neigh | 0.75984 | 0.75984 | 0.75984 | 0.0 | 3.22 Comm | 0.70361 | 0.70361 | 0.70361 | 0.0 | 2.98 Output | 0.016973 | 0.016973 | 0.016973 | 0.0 | 0.07 Modify | 0.022942 | 0.022942 | 0.022942 | 0.0 | 0.10 Other | | 1.553 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7393 ave 7393 max 7393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43416 ave 43416 max 43416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43416 Ave neighs/atom = 374.276 Neighbor list builds = 97 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1300431 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1300431 -404.36966 -404.36966 345.25854 -496.54149 -189.65647 1721.9736 -404.36966 0 1300500 -404.37744 -404.37744 12.34928 14.854335 26.81704 -4.6235372 -404.37744 0 1300600 -404.37758 -404.37758 7.0693797 2.5735939 8.2743011 10.360244 -404.37758 0 1300700 -404.37758 -404.37758 -1.5587621 -2.4579757 -0.83589198 -1.3824187 -404.37758 0 1300800 -404.37758 -404.37758 -0.38011245 0.018873484 -0.26603534 -0.89317549 -404.37758 0 1300900 -404.37758 -404.37758 -0.53351466 -0.86073686 -0.84039545 0.10058834 -404.37758 0 1301000 -404.37758 -404.37758 -0.18459041 -0.60579845 0.30409463 -0.25206741 -404.37758 0 1301100 -404.37758 -404.37758 0.16106991 -0.093895664 0.086305344 0.49080005 -404.37758 0 1301200 -404.37758 -404.37758 0.085934479 0.14393274 0.16350774 -0.049637038 -404.37758 0 1301300 -404.37758 -404.37758 0.089177925 0.16542789 -0.07891148 0.18101736 -404.37758 0 1301400 -404.37758 -404.37758 0.040001722 0.048719785 0.050397815 0.020887566 -404.37758 0 1301500 -404.37758 -404.37758 0.037843768 0.050719666 0.051895711 0.010915927 -404.37758 0 1301600 -404.37758 -404.37758 0.028464732 0.033257755 0.033672641 0.018463801 -404.37758 0 1301700 -404.37758 -404.37758 0.040600403 0.0043119303 0.00081368968 0.11667559 -404.37758 0 1301800 -404.37758 -404.37758 -0.67342173 -0.71941708 -0.72075651 -0.58009161 -404.37758 0 1301900 -404.37758 -404.37758 -0.21229972 -0.06920921 0.031992705 -0.59968264 -404.37758 0 1302000 -404.37758 -404.37758 -0.22376273 -0.062300179 -0.018952172 -0.59003584 -404.37758 0 1302100 -404.37758 -404.37758 -0.14204602 0.010203985 0.02695355 -0.46329559 -404.37758 0 1302200 -404.37758 -404.37758 -0.046629151 -0.057766832 -0.047341263 -0.034779359 -404.37758 0 1302300 -404.37758 -404.37758 -0.0098080267 -0.0097333116 -0.0097568994 -0.009933869 -404.37758 0 1302357 -404.37758 -404.37758 0.03995223 -0.019560078 -0.026218724 0.16563549 -404.37758 0 Loop time of 39.3212 on 1 procs for 1926 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.369656098 -404.377584241 -404.377584241 Force two-norm initial, final = 1.61104 0.000144806 Force max component initial, final = 1.47122 0.000141484 Final line search alpha, max atom move = 1 0.000141484 Iterations, force evaluations = 1926 3852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.264 | 35.264 | 35.264 | 0.0 | 89.68 Neigh | 0.62394 | 0.62394 | 0.62394 | 0.0 | 1.59 Comm | 1.0778 | 1.0778 | 1.0778 | 0.0 | 2.74 Output | 0.00093365 | 0.00093365 | 0.00093365 | 0.0 | 0.00 Modify | 0.0043786 | 0.0043786 | 0.0043786 | 0.0 | 0.01 Other | | 2.35 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7384 ave 7384 max 7384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43363 ave 43363 max 43363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43363 Ave neighs/atom = 373.819 Neighbor list builds = 84 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1302357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1302357 -404.20314 -404.20314 341.64346 -529.67897 -135.69532 1690.3047 -404.20314 0 1302400 -404.2103 -404.2103 -9.2032894 11.287622 -36.162658 -2.7348328 -404.2103 0 1302500 -404.21054 -404.21054 -18.449825 -35.740849 -21.817221 2.2085952 -404.21054 0 1302600 -404.21055 -404.21055 3.6478038 1.8606522 5.6675235 3.4152355 -404.21055 0 1302700 -404.21055 -404.21055 -0.24520802 -0.37728186 -0.060833732 -0.29750846 -404.21055 0 1302800 -404.21055 -404.21055 -0.27523556 -0.41120807 -0.42622719 0.011728571 -404.21055 0 1302900 -404.21055 -404.21055 -0.29580135 -0.45273941 -0.45699018 0.022325534 -404.21055 0 1303000 -404.21055 -404.21055 -0.19384566 -0.31822322 -0.33424467 0.07093091 -404.21055 0 1303100 -404.21055 -404.21055 -0.029175514 0.02888495 -0.0037341431 -0.11267735 -404.21055 0 1303200 -404.21055 -404.21055 -0.030987445 -0.025264253 -0.026709101 -0.040988983 -404.21055 0 1303300 -404.21055 -404.21055 -0.00047995197 -0.0026584333 -0.0019259375 0.0031445149 -404.21055 0 1303400 -404.21055 -404.21055 -0.00013624055 -2.5505888e-05 -0.00024417414 -0.00013904161 -404.21055 0 1303500 -404.21055 -404.21055 -6.2951297e-07 -6.0153874e-07 -7.279254e-07 -5.5907478e-07 -404.21055 0 1303600 -404.21055 -404.21055 5.644671e-09 -7.8557217e-10 1.5156779e-08 2.5628058e-09 -404.21055 0 1303687 -404.21055 -404.21055 1.5536029e-09 1.0049048e-09 -3.0561611e-09 6.712065e-09 -404.21055 0 Loop time of 27.3667 on 1 procs for 1330 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.203138089 -404.210546245 -404.210546245 Force two-norm initial, final = 1.58625 7.91948e-12 Force max component initial, final = 1.4446 5.73527e-12 Final line search alpha, max atom move = 1 5.73527e-12 Iterations, force evaluations = 1330 2660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.151 | 24.151 | 24.151 | 0.0 | 88.25 Neigh | 0.70921 | 0.70921 | 0.70921 | 0.0 | 2.59 Comm | 0.83016 | 0.83016 | 0.83016 | 0.0 | 3.03 Output | 0.00065422 | 0.00065422 | 0.00065422 | 0.0 | 0.00 Modify | 0.023404 | 0.023404 | 0.023404 | 0.0 | 0.09 Other | | 1.652 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7393 ave 7393 max 7393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43326 ave 43326 max 43326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43326 Ave neighs/atom = 373.5 Neighbor list builds = 84 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1303687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1303687 -404.24797 -404.24797 -67.366234 8.3741935 150.68462 -361.15751 -404.24797 0 1303700 -404.24826 -404.24826 -17.330191 21.534713 -49.582196 -23.943091 -404.24826 0 1303800 -404.24832 -404.24832 0.61592344 2.20531 0.79503302 -1.1525727 -404.24832 0 1303900 -404.24833 -404.24833 0.6984176 1.0402512 1.1861456 -0.13114399 -404.24833 0 1304000 -404.24833 -404.24833 -0.037989431 0.070834183 0.1202922 -0.30509468 -404.24833 0 1304100 -404.24833 -404.24833 -0.038565204 -0.051254138 -0.051068218 -0.013373257 -404.24833 0 1304200 -404.24833 -404.24833 -0.022800913 -0.034095402 -0.034901796 0.00059446048 -404.24833 0 1304300 -404.24833 -404.24833 0.011089155 0.0058090785 0.0054201785 0.022038209 -404.24833 0 1304400 -404.24833 -404.24833 0.00021410185 -0.00058238817 -0.00095503197 0.0021797257 -404.24833 0 1304435 -404.24833 -404.24833 -1.2866032e-06 -7.4640706e-07 -3.3025447e-06 1.891423e-07 -404.24833 0 Loop time of 15.351 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 = -404.247969983 -404.248325464 -404.248325464 Force two-norm initial, final = 0.348657 1.18142e-07 Force max component initial, final = 0.308761 3.07015e-08 Final line search alpha, max atom move = 1 3.07015e-08 Iterations, force evaluations = 748 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.546 | 13.546 | 13.546 | 0.0 | 88.24 Neigh | 0.37388 | 0.37388 | 0.37388 | 0.0 | 2.44 Comm | 0.46476 | 0.46476 | 0.46476 | 0.0 | 3.03 Output | 0.00036883 | 0.00036883 | 0.00036883 | 0.0 | 0.00 Modify | 0.062912 | 0.062912 | 0.062912 | 0.0 | 0.41 Other | | 0.9033 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43326 ave 43326 max 43326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43326 Ave neighs/atom = 373.5 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 : 1304435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1304435 -404.09057 -404.09057 296.30914 -546.50167 -91.595236 1527.0243 -404.09057 0 1304500 -404.09656 -404.09656 -66.044806 -78.058165 -70.211038 -49.865215 -404.09656 0 1304600 -404.09662 -404.09662 -0.39949503 -12.925968 1.0044585 10.723025 -404.09662 0 1304700 -404.09663 -404.09663 -4.1714075 -4.4574692 -7.2320038 -0.82474964 -404.09663 0 1304800 -404.09663 -404.09663 0.22028648 0.26544403 0.57462299 -0.17920758 -404.09663 0 1304900 -404.09663 -404.09663 -0.21543237 0.2559232 0.034448917 -0.93666922 -404.09663 0 1305000 -404.09663 -404.09663 -0.16733233 -0.0080892573 -0.010996604 -0.48291111 -404.09663 0 1305100 -404.09663 -404.09663 -0.17033546 -0.026491072 -0.0055358957 -0.4789794 -404.09663 0 1305200 -404.09663 -404.09663 -0.005637187 0.025664018 0.064099993 -0.10667557 -404.09663 0 1305205 -404.09663 -404.09663 0.076855595 0.038102343 0.063396993 0.12906745 -404.09663 0 Loop time of 15.9974 on 1 procs for 770 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.090570167 -404.09662839 -404.09662839 Force two-norm initial, final = 1.44978 0.000136656 Force max component initial, final = 1.30539 0.000110315 Final line search alpha, max atom move = 1 0.000110315 Iterations, force evaluations = 770 1540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.08 | 14.08 | 14.08 | 0.0 | 88.01 Neigh | 0.46452 | 0.46452 | 0.46452 | 0.0 | 2.90 Comm | 0.40836 | 0.40836 | 0.40836 | 0.0 | 2.55 Output | 0.00038719 | 0.00038719 | 0.00038719 | 0.0 | 0.00 Modify | 0.0017841 | 0.0017841 | 0.0017841 | 0.0 | 0.01 Other | | 1.042 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 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 : 1305205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305205 -403.95676 -403.95676 279.5621 -499.22824 -53.637687 1391.5522 -403.95676 0 1305300 -403.96161 -403.96161 -17.040465 -19.901333 -17.422154 -13.797907 -403.96161 0 1305400 -403.96164 -403.96164 -3.7434982 -9.60122 5.121205 -6.7504796 -403.96164 0 1305500 -403.96164 -403.96164 -1.0619654 -0.20749122 -4.3984516 1.4200466 -403.96164 0 1305600 -403.96164 -403.96164 -0.069059198 0.096867839 -0.99428799 0.69024255 -403.96164 0 1305700 -403.96164 -403.96164 0.011972487 0.702393 0.13315628 -0.79963182 -403.96164 0 1305800 -403.96164 -403.96164 -8.0925668e-05 -0.16142122 -0.015948662 0.1771271 -403.96164 0 1305900 -403.96164 -403.96164 0.0048901688 -0.0047550832 -0.008300863 0.027726453 -403.96164 0 1305940 -403.96164 -403.96164 -0.0012336764 -0.0049051767 -0.0035283751 0.0047325227 -403.96164 0 Loop time of 15.4784 on 1 procs for 735 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.956763425 -403.961638141 -403.961638141 Force two-norm initial, final = 1.31852 1.71861e-05 Force max component initial, final = 1.18993 4.19643e-06 Final line search alpha, max atom move = 1 4.19643e-06 Iterations, force evaluations = 735 1470 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.507 | 13.507 | 13.507 | 0.0 | 87.26 Neigh | 0.68468 | 0.68468 | 0.68468 | 0.0 | 4.42 Comm | 0.39564 | 0.39564 | 0.39564 | 0.0 | 2.56 Output | 0.00038433 | 0.00038433 | 0.00038433 | 0.0 | 0.00 Modify | 0.0016601 | 0.0016601 | 0.0016601 | 0.0 | 0.01 Other | | 0.8889 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 Neighbor list builds = 90 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1305940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1305940 -403.84367 -403.84367 223.06365 -456.50916 -45.605192 1171.3053 -403.84367 0 1306000 -403.84705 -403.84705 -22.320998 -0.71413022 -48.132161 -18.116704 -403.84705 0 1306100 -403.84714 -403.84714 -6.0022316 -2.7885827 -9.970681 -5.2474311 -403.84714 0 1306200 -403.84714 -403.84714 1.6944785 4.2528131 -0.18426228 1.0148847 -403.84714 0 1306300 -403.84715 -403.84715 0.056746349 -0.5656212 -0.26036869 0.99622894 -403.84715 0 1306400 -403.84715 -403.84715 -0.067982484 0.30449666 -0.57781027 0.069366162 -403.84715 0 1306500 -403.84715 -403.84715 -0.30627493 -0.24078239 -0.28743297 -0.39060941 -403.84715 0 1306600 -403.84715 -403.84715 0.031494544 0.072437876 -0.031633686 0.053679443 -403.84715 0 1306700 -403.84715 -403.84715 -0.00025465516 -0.00069754147 0.00017133024 -0.00023775424 -403.84715 0 1306800 -403.84715 -403.84715 3.4451606e-07 4.3810603e-07 3.8996598e-07 2.0547619e-07 -403.84715 0 1306900 -403.84715 -403.84715 2.4211105e-08 -3.9703147e-08 3.0838383e-08 8.149808e-08 -403.84715 0 1306952 -403.84715 -403.84715 6.2586943e-09 -8.0200882e-09 1.2038987e-08 1.4757184e-08 -403.84715 0 Loop time of 20.941 on 1 procs for 1012 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.843666745 -403.847145467 -403.847145467 Force two-norm initial, final = 1.12097 1.97492e-11 Force max component initial, final = 1.00186 1.26211e-11 Final line search alpha, max atom move = 1 1.26211e-11 Iterations, force evaluations = 1012 2024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.668 | 18.668 | 18.668 | 0.0 | 89.15 Neigh | 0.50299 | 0.50299 | 0.50299 | 0.0 | 2.40 Comm | 0.46964 | 0.46964 | 0.46964 | 0.0 | 2.24 Output | 0.020859 | 0.020859 | 0.020859 | 0.0 | 0.10 Modify | 0.022603 | 0.022603 | 0.022603 | 0.0 | 0.11 Other | | 1.257 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 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 : 1306952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1306952 -403.7536 -403.7536 182.20029 -368.79599 -27.679305 943.07618 -403.7536 0 1307000 -403.7557 -403.7557 -52.848663 -43.183128 -87.873973 -27.488887 -403.7557 0 1307100 -403.75582 -403.75582 -6.3955994 -20.894225 4.073057 -2.3656306 -403.75582 0 1307200 -403.75582 -403.75582 -0.21166056 -1.5509807 -0.43849645 1.3544955 -403.75582 0 1307300 -403.75582 -403.75582 -0.53823185 -0.75789601 0.28234831 -1.1391478 -403.75582 0 1307400 -403.75582 -403.75582 -0.025333777 -0.071130134 -0.095984368 0.091113172 -403.75582 0 1307500 -403.75582 -403.75582 -0.0022036259 0.030944519 -0.015487737 -0.02206766 -403.75582 0 1307542 -403.75582 -403.75582 -0.0075099349 0.0019513017 -0.013927879 -0.010553228 -403.75582 0 Loop time of 12.479 on 1 procs for 590 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.753604662 -403.755818253 -403.755818253 Force two-norm initial, final = 0.902287 1.86461e-05 Force max component initial, final = 0.80683 1.19172e-05 Final line search alpha, max atom move = 1 1.19172e-05 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.727 | 10.727 | 10.727 | 0.0 | 85.96 Neigh | 0.66912 | 0.66912 | 0.66912 | 0.0 | 5.36 Comm | 0.23568 | 0.23568 | 0.23568 | 0.0 | 1.89 Output | 0.00028324 | 0.00028324 | 0.00028324 | 0.0 | 0.00 Modify | 0.0013669 | 0.0013669 | 0.0013669 | 0.0 | 0.01 Other | | 0.8451 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 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 : 1307542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1307542 -403.68801 -403.68801 135.29238 -268.31336 -18.298027 692.48852 -403.68801 0 1307600 -403.68917 -403.68917 -5.9251348 -11.874267 6.5679858 -12.469124 -403.68917 0 1307700 -403.6892 -403.6892 -0.25969744 0.13236968 -0.063392394 -0.84806962 -403.6892 0 1307800 -403.6892 -403.6892 -1.2760182 -2.0078739 -1.8029287 -0.01725199 -403.6892 0 1307900 -403.6892 -403.6892 0.10604784 0.074405792 0.80144575 -0.55770803 -403.6892 0 1308000 -403.6892 -403.6892 0.0083596213 0.030890887 -0.031733612 0.025921588 -403.6892 0 1308100 -403.6892 -403.6892 0.018528153 0.024174846 0.012588088 0.018821525 -403.6892 0 1308200 -403.6892 -403.6892 0.0080087658 -0.00033954364 -0.038982973 0.063348814 -403.6892 0 1308300 -403.6892 -403.6892 -0.00019052513 0.0035008023 0.001695023 -0.0057674007 -403.6892 0 1308400 -403.6892 -403.6892 9.9100398e-08 9.3175773e-08 1.1286108e-07 9.1264341e-08 -403.6892 0 1308409 -403.6892 -403.6892 3.8186688e-08 6.2366855e-08 4.2659253e-08 9.533957e-09 -403.6892 0 Loop time of 17.9604 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 = -403.68801207 -403.68919792 -403.68919792 Force two-norm initial, final = 0.661417 1.4198e-10 Force max component initial, final = 0.592551 5.33784e-11 Final line search alpha, max atom move = 1 5.33784e-11 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.636 | 15.636 | 15.636 | 0.0 | 87.06 Neigh | 0.66509 | 0.66509 | 0.66509 | 0.0 | 3.70 Comm | 0.45687 | 0.45687 | 0.45687 | 0.0 | 2.54 Output | 0.00047064 | 0.00047064 | 0.00047064 | 0.0 | 0.00 Modify | 0.038596 | 0.038596 | 0.038596 | 0.0 | 0.21 Other | | 1.163 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 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 : 1308409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1308409 -403.64795 -403.64795 83.00717 -163.60872 -10.3779 423.00813 -403.64795 0 1308500 -403.6484 -403.6484 -3.5531111 4.5198537 -5.1175605 -10.061626 -403.6484 0 1308600 -403.64841 -403.64841 0.96646973 4.4886679 0.89232541 -2.4815841 -403.64841 0 1308700 -403.64841 -403.64841 2.1612431 2.1559333 3.6748305 0.65296541 -403.64841 0 1308800 -403.64841 -403.64841 -0.13862584 -0.13918503 -0.57854327 0.30185078 -403.64841 0 1308900 -403.64841 -403.64841 0.058903827 0.18424541 0.2237922 -0.23132613 -403.64841 0 1309000 -403.64841 -403.64841 0.0078608742 0.00092541192 0.014613625 0.0080435854 -403.64841 0 1309100 -403.64841 -403.64841 0.010617759 0.013757787 0.0064014733 0.011694017 -403.64841 0 1309186 -403.64841 -403.64841 0.00054137053 8.4439067e-05 0.00010085026 0.0014388223 -403.64841 0 Loop time of 15.9686 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 = energy tolerance Energy initial, next-to-last, final = -403.64795404 -403.648407444 -403.648407444 Force two-norm initial, final = 0.404121 1.24129e-06 Force max component initial, final = 0.36201 1.2313e-06 Final line search alpha, max atom move = 1 1.2313e-06 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.448 | 14.448 | 14.448 | 0.0 | 90.48 Neigh | 0.22876 | 0.22876 | 0.22876 | 0.0 | 1.43 Comm | 0.38212 | 0.38212 | 0.38212 | 0.0 | 2.39 Output | 0.00035024 | 0.00035024 | 0.00035024 | 0.0 | 0.00 Modify | 0.0018022 | 0.0018022 | 0.0018022 | 0.0 | 0.01 Other | | 0.9071 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1309186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1309186 -403.63413 -403.63413 35.273548 -47.886602 -3.4740921 157.18134 -403.63413 0 1309200 -403.63418 -403.63418 7.391303 10.991385 8.1195066 3.0630171 -403.63418 0 1309300 -403.6342 -403.6342 2.1746921 3.0399599 5.657244 -2.1731275 -403.6342 0 1309400 -403.6342 -403.6342 1.2435708 3.030312 -2.4784752 3.1788756 -403.6342 0 1309500 -403.6342 -403.6342 0.34223769 0.022921603 -0.097338673 1.1011301 -403.6342 0 1309600 -403.6342 -403.6342 -0.087350306 -0.14577594 -0.35692471 0.24064972 -403.6342 0 1309700 -403.6342 -403.6342 -0.16272241 -0.22502195 -0.19293153 -0.070213748 -403.6342 0 1309800 -403.6342 -403.6342 0.0048984243 0.0019781178 0.00388414 0.0088330152 -403.6342 0 1309900 -403.6342 -403.6342 9.8436074e-06 0.0029274471 -0.0015281965 -0.0013697198 -403.6342 0 1310000 -403.6342 -403.6342 6.4115201e-08 5.4993176e-07 -7.5823816e-08 -2.8176234e-07 -403.6342 0 1310100 -403.6342 -403.6342 1.4463706e-07 2.4022838e-07 1.5598465e-07 3.769816e-08 -403.6342 0 1310200 -403.6342 -403.6342 7.4539483e-09 6.6966451e-09 7.7200449e-09 7.9451547e-09 -403.6342 0 1310251 -403.6342 -403.6342 -6.164509e-09 -4.1757398e-09 -5.9867318e-09 -8.3310555e-09 -403.6342 0 Loop time of 21.5867 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 = -403.634129536 -403.634197902 -403.634197902 Force two-norm initial, final = 0.147169 1.34061e-11 Force max component initial, final = 0.134527 7.13025e-12 Final line search alpha, max atom move = 1 7.13025e-12 Iterations, force evaluations = 1065 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.611 | 19.611 | 19.611 | 0.0 | 90.85 Neigh | 0.20893 | 0.20893 | 0.20893 | 0.0 | 0.97 Comm | 0.46863 | 0.46863 | 0.46863 | 0.0 | 2.17 Output | 0.00054407 | 0.00054407 | 0.00054407 | 0.0 | 0.00 Modify | 0.0022957 | 0.0022957 | 0.0022957 | 0.0 | 0.01 Other | | 1.296 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 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 : 1310251 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1310251 -403.64667 -403.64667 -6.0809926 75.792058 2.9722414 -97.007277 -403.64667 0 1310300 -403.64672 -403.64672 1.1225316 -0.25292688 5.4445014 -1.8239797 -403.64672 0 1310400 -403.64672 -403.64672 2.7837087 1.1560076 3.2156699 3.9794487 -403.64672 0 1310500 -403.64672 -403.64672 -0.047963244 -0.54408341 0.10813853 0.29205514 -403.64672 0 1310600 -403.64672 -403.64672 -0.19087213 -0.14080174 -0.2658918 -0.16592284 -403.64672 0 1310700 -403.64672 -403.64672 0.006062956 0.014377603 -0.011871252 0.015682517 -403.64672 0 1310800 -403.64672 -403.64672 0.00090838695 0.0010873003 0.001757313 -0.00011945243 -403.64672 0 1310900 -403.64672 -403.64672 5.4796394e-05 7.6527027e-06 0.00010917004 4.7566438e-05 -403.64672 0 1311000 -403.64672 -403.64672 1.2333133e-06 1.6781112e-05 -1.482444e-05 1.7432678e-06 -403.64672 0 1311035 -403.64672 -403.64672 -9.7195198e-09 -3.6811325e-08 1.1888162e-08 -4.2353966e-09 -403.64672 0 Loop time of 15.8114 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 = -403.646672143 -403.646722194 -403.646722194 Force two-norm initial, final = 0.11231 5.33404e-11 Force max component initial, final = 0.0830286 3.15056e-11 Final line search alpha, max atom move = 1 3.15056e-11 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.367 | 14.367 | 14.367 | 0.0 | 90.87 Neigh | 0.10665 | 0.10665 | 0.10665 | 0.0 | 0.67 Comm | 0.34683 | 0.34683 | 0.34683 | 0.0 | 2.19 Output | 0.00038838 | 0.00038838 | 0.00038838 | 0.0 | 0.00 Modify | 0.022113 | 0.022113 | 0.022113 | 0.0 | 0.14 Other | | 0.9682 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43316 ave 43316 max 43316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43316 Ave neighs/atom = 373.414 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 : 1311035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311035 -403.68567 -403.68567 -87.421883 145.54338 10.225458 -418.03449 -403.68567 0 1311100 -403.68609 -403.68609 1.1490528 -15.719769 12.185121 6.9818061 -403.68609 0 1311200 -403.6861 -403.6861 3.7559956 6.2648327 4.693762 0.30939199 -403.6861 0 1311300 -403.6861 -403.6861 3.0233453 6.4285329 1.0742418 1.5672611 -403.6861 0 1311400 -403.6861 -403.6861 0.37987715 -0.2524038 0.58983578 0.80219947 -403.6861 0 1311500 -403.6861 -403.6861 0.078076015 0.13027117 0.033984045 0.069972829 -403.6861 0 1311600 -403.6861 -403.6861 0.0089642233 0.0087906994 0.015206879 0.0028950911 -403.6861 0 1311700 -403.6861 -403.6861 0.0024836381 0.0075732115 0.0036162331 -0.0037385304 -403.6861 0 1311800 -403.6861 -403.6861 0.00026700804 -0.0028057473 0.0035767157 3.0055707e-05 -403.6861 0 1311900 -403.6861 -403.6861 2.4229095e-07 6.2422373e-07 5.7834675e-08 4.4814447e-08 -403.6861 0 1311901 -403.6861 -403.6861 -8.0099575e-07 -4.7113681e-05 -7.0157092e-06 5.1726402e-05 -403.6861 0 Loop time of 18.134 on 1 procs for 866 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.685669706 -403.686102588 -403.686102588 Force two-norm initial, final = 0.393788 6.03793e-08 Force max component initial, final = 0.357792 4.42734e-08 Final line search alpha, max atom move = 1 4.42734e-08 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.81 | 15.81 | 15.81 | 0.0 | 87.18 Neigh | 0.89452 | 0.89452 | 0.89452 | 0.0 | 4.93 Comm | 0.35274 | 0.35274 | 0.35274 | 0.0 | 1.95 Output | 0.020862 | 0.020862 | 0.020862 | 0.0 | 0.12 Modify | 0.0020096 | 0.0020096 | 0.0020096 | 0.0 | 0.01 Other | | 1.054 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43328 ave 43328 max 43328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43328 Ave neighs/atom = 373.517 Neighbor list builds = 86 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1311901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1311901 -403.75053 -403.75053 -120.29129 259.37838 24.062119 -644.31438 -403.75053 0 1312000 -403.75162 -403.75162 -21.725492 -43.769686 -20.382656 -1.0241342 -403.75162 0 1312100 -403.75164 -403.75164 -0.063304028 -3.2948034 -6.5996 9.7044913 -403.75164 0 1312200 -403.75164 -403.75164 2.620706 -1.0588193 3.4469601 5.4739773 -403.75164 0 1312300 -403.75164 -403.75164 0.46898488 0.076795819 0.96665669 0.36350213 -403.75164 0 1312400 -403.75164 -403.75164 -0.15078447 -0.14148641 -0.12303328 -0.18783372 -403.75164 0 1312454 -403.75164 -403.75164 -0.061709864 -0.046566312 -0.13485451 -0.003708766 -403.75164 0 Loop time of 11.8197 on 1 procs for 553 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.75052848 -403.751638887 -403.751638887 Force two-norm initial, final = 0.619425 0.000122738 Force max component initial, final = 0.551415 0.0001154 Final line search alpha, max atom move = 1 0.0001154 Iterations, force evaluations = 553 1106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8526 | 9.8526 | 9.8526 | 0.0 | 83.36 Neigh | 0.90368 | 0.90368 | 0.90368 | 0.0 | 7.65 Comm | 0.34761 | 0.34761 | 0.34761 | 0.0 | 2.94 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.00 Modify | 0.021606 | 0.021606 | 0.021606 | 0.0 | 0.18 Other | | 0.694 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43304 ave 43304 max 43304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43304 Ave neighs/atom = 373.31 Neighbor list builds = 83 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 : 1312454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1312454 -403.84005 -403.84005 -180.29042 344.71762 21.20802 -906.7969 -403.84005 0 1312500 -403.84206 -403.84206 -10.071252 1.5986487 -10.727608 -21.084796 -403.84206 0 1312600 -403.84216 -403.84216 5.3317126 -15.285534 12.419327 18.861345 -403.84216 0 1312700 -403.84216 -403.84216 -3.3334877 -2.0829619 -2.3135412 -5.6039599 -403.84216 0 1312800 -403.84216 -403.84216 1.2760297 0.61853171 1.6762763 1.5332812 -403.84216 0 1312900 -403.84216 -403.84216 1.5420508 3.1543825 2.5504922 -1.0787222 -403.84216 0 1313000 -403.84216 -403.84216 -4.6862986e-05 -0.0034976428 -0.016403328 0.019760381 -403.84216 0 1313100 -403.84216 -403.84216 0.0092698622 -0.038173769 -0.01272863 0.078711985 -403.84216 0 1313200 -403.84216 -403.84216 2.9719369e-05 3.9765765e-05 2.9496287e-05 1.9896055e-05 -403.84216 0 1313300 -403.84216 -403.84216 1.6870806e-07 2.1239982e-06 1.7895362e-06 -3.4074102e-06 -403.84216 0 1313400 -403.84216 -403.84216 1.9031652e-08 -4.4699886e-08 6.2665201e-08 3.9129642e-08 -403.84216 0 1313432 -403.84216 -403.84216 2.2930043e-09 1.1975484e-09 1.2386991e-09 4.4427655e-09 -403.84216 0 Loop time of 20.3159 on 1 procs for 978 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.840047738 -403.842163821 -403.842163821 Force two-norm initial, final = 0.863413 5.08067e-12 Force max component initial, final = 0.775951 3.80198e-12 Final line search alpha, max atom move = 1 3.80198e-12 Iterations, force evaluations = 978 1956 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.943 | 17.943 | 17.943 | 0.0 | 88.32 Neigh | 0.64226 | 0.64226 | 0.64226 | 0.0 | 3.16 Comm | 0.50318 | 0.50318 | 0.50318 | 0.0 | 2.48 Output | 0.00047994 | 0.00047994 | 0.00047994 | 0.0 | 0.00 Modify | 0.022654 | 0.022654 | 0.022654 | 0.0 | 0.11 Other | | 1.205 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43312 ave 43312 max 43312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43312 Ave neighs/atom = 373.379 Neighbor list builds = 74 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1313432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1313432 -403.95254 -403.95254 -223.05232 420.91599 41.051616 -1131.1246 -403.95254 0 1313500 -403.95582 -403.95582 -3.2106395 4.3127829 5.2774439 -19.222145 -403.95582 0 1313600 -403.95587 -403.95587 6.1125394 -1.5532048 17.858489 2.0323343 -403.95587 0 1313700 -403.95588 -403.95588 -1.174642 -2.316226 -3.514068 2.3063681 -403.95588 0 1313800 -403.95588 -403.95588 -0.66053765 -0.34553596 -0.6369445 -0.99913249 -403.95588 0 1313900 -403.95588 -403.95588 -0.16589633 0.96281882 -0.25681672 -1.2036911 -403.95588 0 1314000 -403.95588 -403.95588 0.31002266 -0.024318596 -0.056871285 1.0112579 -403.95588 0 1314100 -403.95588 -403.95588 0.35464227 0.08251146 0.055504026 0.92591132 -403.95588 0 1314200 -403.95588 -403.95588 0.072663309 0.055185747 0.024600737 0.13820344 -403.95588 0 1314300 -403.95588 -403.95588 -0.011679336 -0.018506226 0.00071581969 -0.0172476 -403.95588 0 1314400 -403.95588 -403.95588 0.00020574389 -0.0049563661 0.0068701954 -0.0012965977 -403.95588 0 1314500 -403.95588 -403.95588 -4.943755e-05 -4.8892783e-05 -4.9934856e-05 -4.9485011e-05 -403.95588 0 1314511 -403.95588 -403.95588 -0.00039790514 -0.00085293791 5.1643748e-05 -0.00039242127 -403.95588 0 Loop time of 22.507 on 1 procs for 1079 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.952543372 -403.955880641 -403.955880641 Force two-norm initial, final = 1.07436 8.60378e-07 Force max component initial, final = 0.967733 7.29445e-07 Final line search alpha, max atom move = 1 7.29445e-07 Iterations, force evaluations = 1079 2158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.779 | 19.779 | 19.779 | 0.0 | 87.88 Neigh | 0.78093 | 0.78093 | 0.78093 | 0.0 | 3.47 Comm | 0.57022 | 0.57022 | 0.57022 | 0.0 | 2.53 Output | 0.00063467 | 0.00063467 | 0.00063467 | 0.0 | 0.00 Modify | 0.0024989 | 0.0024989 | 0.0024989 | 0.0 | 0.01 Other | | 1.374 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43276 ave 43276 max 43276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43276 Ave neighs/atom = 373.069 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 : 1314511 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1314511 -404.08569 -404.08569 -263.32493 465.10192 54.606906 -1309.6836 -404.08569 0 1314600 -404.09016 -404.09016 -25.965035 40.037957 -53.689489 -64.243573 -404.09016 0 1314700 -404.0903 -404.0903 -5.1186618 -2.2314171 -13.613737 0.48916859 -404.0903 0 1314800 -404.09031 -404.09031 -0.18755721 -0.99185425 0.13514904 0.29403359 -404.09031 0 1314900 -404.09031 -404.09031 -0.56712103 0.53918818 -0.5425628 -1.6979885 -404.09031 0 1315000 -404.09031 -404.09031 0.23038711 2.386085 1.031015 -2.7259387 -404.09031 0 1315100 -404.09031 -404.09031 0.24247486 0.77903928 0.22871625 -0.28033095 -404.09031 0 1315200 -404.09031 -404.09031 -0.70863983 -1.0309112 -0.96556785 -0.1294404 -404.09031 0 1315300 -404.09031 -404.09031 0.083863782 -0.073402183 -0.06895473 0.39394826 -404.09031 0 1315400 -404.09031 -404.09031 -0.049144788 -0.029970495 -0.014117005 -0.10334686 -404.09031 0 1315500 -404.09031 -404.09031 -0.023583435 -0.030515178 -0.053790312 0.013555184 -404.09031 0 1315600 -404.09031 -404.09031 -0.012158212 -0.011211113 -0.010353052 -0.014910471 -404.09031 0 1315700 -404.09031 -404.09031 -6.8713442e-07 -2.9523365e-06 -5.4331344e-06 6.3240676e-06 -404.09031 0 1315800 -404.09031 -404.09031 -1.015101e-08 -1.4203953e-08 7.9614799e-09 -2.4210558e-08 -404.09031 0 1315807 -404.09031 -404.09031 8.355145e-09 -8.1647863e-09 6.2544378e-09 2.6975783e-08 -404.09031 0 Loop time of 27.1324 on 1 procs for 1296 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.085690397 -404.090308342 -404.090308342 Force two-norm initial, final = 1.23879 2.69823e-11 Force max component initial, final = 1.12024 2.30766e-11 Final line search alpha, max atom move = 1 2.30766e-11 Iterations, force evaluations = 1296 2592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.799 | 23.799 | 23.799 | 0.0 | 87.71 Neigh | 1.0719 | 1.0719 | 1.0719 | 0.0 | 3.95 Comm | 0.68963 | 0.68963 | 0.68963 | 0.0 | 2.54 Output | 0.00064707 | 0.00064707 | 0.00064707 | 0.0 | 0.00 Modify | 0.0029407 | 0.0029407 | 0.0029407 | 0.0 | 0.01 Other | | 1.569 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43260 ave 43260 max 43260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43260 Ave neighs/atom = 372.931 Neighbor list builds = 115 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 : 1315807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1315807 -404.23608 -404.23608 -286.87244 501.67377 78.572317 -1440.8634 -404.23608 0 1315900 -404.24172 -404.24172 19.395493 39.503149 -40.957282 59.640613 -404.24172 0 1316000 -404.24184 -404.24184 16.48213 18.760214 -6.5933993 37.279576 -404.24184 0 1316100 -404.24185 -404.24185 1.9609915 2.3675632 0.67887062 2.8365406 -404.24185 0 1316200 -404.24185 -404.24185 0.034142574 0.021291653 0.22116486 -0.14002879 -404.24185 0 1316300 -404.24185 -404.24185 0.046770364 0.11615544 0.3295242 -0.30536855 -404.24185 0 1316400 -404.24185 -404.24185 -0.078433052 0.0066033907 -0.083163155 -0.15873939 -404.24185 0 1316430 -404.24185 -404.24185 0.097592007 0.052991899 0.0024526289 0.23733149 -404.24185 0 Loop time of 14.3892 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 = -404.236076836 -404.241853585 -404.241853585 Force two-norm initial, final = 1.36198 0.000210199 Force max component initial, final = 1.23211 0.00020298 Final line search alpha, max atom move = 1 0.00020298 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.365 | 11.365 | 11.365 | 0.0 | 78.98 Neigh | 1.6844 | 1.6844 | 1.6844 | 0.0 | 11.71 Comm | 0.36658 | 0.36658 | 0.36658 | 0.0 | 2.55 Output | 0.00028467 | 0.00028467 | 0.00028467 | 0.0 | 0.00 Modify | 0.021858 | 0.021858 | 0.021858 | 0.0 | 0.15 Other | | 0.9515 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7236 ave 7236 max 7236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43292 ave 43292 max 43292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43292 Ave neighs/atom = 373.207 Neighbor list builds = 208 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1316430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1316430 -404.39869 -404.39869 -315.25274 478.99031 109.12546 -1533.874 -404.39869 0 1316500 -404.40512 -404.40512 12.316115 12.521212 50.63409 -26.206955 -404.40512 0 1316600 -404.40536 -404.40536 3.9308035 2.1552046 2.3547154 7.2824904 -404.40536 0 1316700 -404.40537 -404.40537 -0.96579835 -0.34685667 -0.32008851 -2.2304499 -404.40537 0 1316800 -404.40537 -404.40537 0.0058331066 -0.18472795 2.0692794 -1.8670521 -404.40537 0 1316900 -404.40537 -404.40537 -0.072187857 0.078228359 0.11047943 -0.40527136 -404.40537 0 1317000 -404.40537 -404.40537 -0.14540079 0.039834976 0.054287059 -0.5303244 -404.40537 0 1317100 -404.40537 -404.40537 -0.12066242 0.023635758 0.038338305 -0.42396132 -404.40537 0 1317200 -404.40537 -404.40537 -0.086624335 -0.088190087 -0.088331043 -0.083351873 -404.40537 0 1317300 -404.40537 -404.40537 0.14633858 0.15539054 0.15033925 0.13328596 -404.40537 0 1317400 -404.40537 -404.40537 0.012323844 0.012073689 0.010437236 0.014460606 -404.40537 0 1317500 -404.40537 -404.40537 -0.0049537102 -0.0065450798 -0.0066398942 -0.0016761568 -404.40537 0 1317562 -404.40537 -404.40537 -4.4738413e-08 2.8557419e-07 -4.6658836e-07 4.6798933e-08 -404.40537 0 Loop time of 23.6216 on 1 procs for 1132 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.398690384 -404.405366392 -404.405366392 Force two-norm initial, final = 1.43741 6.07981e-10 Force max component initial, final = 1.31125 3.98769e-10 Final line search alpha, max atom move = 1 3.98769e-10 Iterations, force evaluations = 1132 2264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.748 | 20.748 | 20.748 | 0.0 | 87.83 Neigh | 0.85433 | 0.85433 | 0.85433 | 0.0 | 3.62 Comm | 0.70579 | 0.70579 | 0.70579 | 0.0 | 2.99 Output | 0.016795 | 0.016795 | 0.016795 | 0.0 | 0.07 Modify | 0.0026376 | 0.0026376 | 0.0026376 | 0.0 | 0.01 Other | | 1.295 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7236 ave 7236 max 7236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43316 ave 43316 max 43316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43316 Ave neighs/atom = 373.414 Neighbor list builds = 100 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1317562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1317562 -404.56741 -404.56741 -320.24212 459.68928 148.38819 -1568.8038 -404.56741 0 1317600 -404.57386 -404.57386 61.680253 99.659628 135.98263 -50.601495 -404.57386 0 1317700 -404.57449 -404.57449 2.0267918 -2.4776957 -0.27964577 8.8377169 -404.57449 0 1317800 -404.57453 -404.57453 7.2269782 8.7536771 5.2664052 7.6608524 -404.57453 0 1317900 -404.57453 -404.57453 -2.0514959 -4.1438083 -3.4363045 1.425625 -404.57453 0 1318000 -404.57453 -404.57453 -1.8327166 -4.166324 -2.3639603 1.0321346 -404.57453 0 1318100 -404.57453 -404.57453 -0.14712801 -1.1889508 1.7397091 -0.99214235 -404.57453 0 1318200 -404.57453 -404.57453 0.51848755 0.68139072 0.74692984 0.12714208 -404.57453 0 1318300 -404.57453 -404.57453 0.35599064 0.47092676 0.48574557 0.11129958 -404.57453 0 1318400 -404.57453 -404.57453 0.16320504 0.38655674 -0.33264165 0.43570004 -404.57453 0 1318500 -404.57453 -404.57453 -0.010780276 -0.012848206 -0.0075686662 -0.011923956 -404.57453 0 1318600 -404.57453 -404.57453 -0.0040845406 -0.0095373904 -0.0049517004 0.0022354689 -404.57453 0 1318700 -404.57453 -404.57453 7.0093103e-07 4.6500881e-05 -4.2113967e-05 -2.2841212e-06 -404.57453 0 1318800 -404.57453 -404.57453 -5.583218e-08 -8.135156e-08 -3.3261226e-08 -5.2883754e-08 -404.57453 0 1318877 -404.57453 -404.57453 1.9970373e-08 -3.0340682e-09 3.6708471e-09 5.9274339e-08 -404.57453 0 Loop time of 27.641 on 1 procs for 1315 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.56741149 -404.574533235 -404.574533235 Force two-norm initial, final = 1.46531 5.25534e-11 Force max component initial, final = 1.3407 5.0667e-11 Final line search alpha, max atom move = 1 5.0667e-11 Iterations, force evaluations = 1315 2630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.111 | 24.111 | 24.111 | 0.0 | 87.23 Neigh | 1.0317 | 1.0317 | 1.0317 | 0.0 | 3.73 Comm | 0.68224 | 0.68224 | 0.68224 | 0.0 | 2.47 Output | 0.0006032 | 0.0006032 | 0.0006032 | 0.0 | 0.00 Modify | 0.0029647 | 0.0029647 | 0.0029647 | 0.0 | 0.01 Other | | 1.813 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43348 ave 43348 max 43348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43348 Ave neighs/atom = 373.69 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 : 1318877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1318877 -404.73409 -404.73409 -303.50949 398.71779 192.0373 -1501.2836 -404.73409 0 1318900 -404.73984 -404.73984 -169.01111 -201.52687 -57.071004 -248.43547 -404.73984 0 1319000 -404.74089 -404.74089 -20.060147 -17.657184 26.882042 -69.405297 -404.74089 0 1319100 -404.74093 -404.74093 -1.6891555 -6.7261165 7.2223086 -5.5636587 -404.74093 0 1319200 -404.74093 -404.74093 -0.12004044 -0.82954862 -1.600145 2.0695723 -404.74093 0 1319300 -404.74093 -404.74093 2.0463258 1.6578097 4.2266206 0.2545473 -404.74093 0 1319400 -404.74093 -404.74093 -0.026183691 0.38820723 -0.27990327 -0.18685504 -404.74093 0 1319500 -404.74093 -404.74093 0.75416424 0.69552485 0.9831631 0.58380477 -404.74093 0 1319600 -404.74093 -404.74093 -0.051141147 -0.043295233 -0.068129656 -0.041998553 -404.74093 0 1319700 -404.74093 -404.74093 0.0058267698 0.013636043 0.010394779 -0.0065505127 -404.74093 0 1319800 -404.74093 -404.74093 0.0011048789 0.00033162505 0.00068351772 0.002299494 -404.74093 0 1319900 -404.74093 -404.74093 -0.0007053384 -0.00094586269 -0.00062524873 -0.00054490379 -404.74093 0 1320000 -404.74093 -404.74093 8.9688236e-09 1.2779959e-08 4.9380787e-09 9.1884329e-09 -404.74093 0 1320100 -404.74093 -404.74093 1.9157014e-09 5.2376336e-09 1.1218996e-09 -6.1242891e-10 -404.74093 0 1320105 -404.74093 -404.74093 5.8630574e-10 3.0215749e-10 -4.2616383e-10 1.8829235e-09 -404.74093 0 Loop time of 25.8371 on 1 procs for 1228 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.734090006 -404.740932921 -404.740932921 Force two-norm initial, final = 1.39976 4.16346e-12 Force max component initial, final = 1.28259 1.60899e-12 Final line search alpha, max atom move = 1 1.60899e-12 Iterations, force evaluations = 1228 2456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.413 | 22.413 | 22.413 | 0.0 | 86.75 Neigh | 1.1402 | 1.1402 | 1.1402 | 0.0 | 4.41 Comm | 0.68703 | 0.68703 | 0.68703 | 0.0 | 2.66 Output | 0.00065899 | 0.00065899 | 0.00065899 | 0.0 | 0.00 Modify | 0.0029402 | 0.0029402 | 0.0029402 | 0.0 | 0.01 Other | | 1.593 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43360 ave 43360 max 43360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43360 Ave neighs/atom = 373.793 Neighbor list builds = 120 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1320105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1320105 -404.88939 -404.88939 -286.07279 267.96797 252.53302 -1378.7194 -404.88939 0 1320200 -404.8951 -404.8951 45.657173 14.604033 65.558106 56.809382 -404.8951 0 1320300 -404.89528 -404.89528 -3.5048309 -3.460434 -5.8746279 -1.1794308 -404.89528 0 1320400 -404.89528 -404.89528 1.4359676 -1.4107892 3.3956681 2.3230237 -404.89528 0 1320500 -404.89529 -404.89529 0.66111439 0.48653351 0.82574158 0.67106806 -404.89529 0 1320600 -404.89529 -404.89529 0.64226854 0.19027162 0.29508184 1.4414522 -404.89529 0 1320700 -404.89529 -404.89529 -0.0058130567 0.039349619 0.031076268 -0.087865057 -404.89529 0 1320800 -404.89529 -404.89529 -0.0044794713 -0.0019074779 0.0040307963 -0.015561732 -404.89529 0 1320900 -404.89529 -404.89529 -2.0168227e-06 -4.3025667e-06 2.6743954e-07 -2.0153411e-06 -404.89529 0 1321000 -404.89529 -404.89529 -4.5372266e-09 -4.1202514e-08 3.0324239e-08 -2.7334039e-09 -404.89529 0 1321100 -404.89529 -404.89529 -1.8280521e-08 -3.028427e-08 -1.49094e-08 -9.6478928e-09 -404.89529 0 1321197 -404.89529 -404.89529 2.7027697e-09 4.2249581e-09 -5.4746923e-09 9.3580433e-09 -404.89529 0 Loop time of 23.273 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 = -404.889386594 -404.895285675 -404.895285675 Force two-norm initial, final = 1.27762 1.04687e-11 Force max component initial, final = 1.17755 7.99438e-12 Final line search alpha, max atom move = 1 7.99438e-12 Iterations, force evaluations = 1092 2184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.17 | 20.17 | 20.17 | 0.0 | 86.67 Neigh | 1.2029 | 1.2029 | 1.2029 | 0.0 | 5.17 Comm | 0.35045 | 0.35045 | 0.35045 | 0.0 | 1.51 Output | 0.016851 | 0.016851 | 0.016851 | 0.0 | 0.07 Modify | 0.0024312 | 0.0024312 | 0.0024312 | 0.0 | 0.01 Other | | 1.531 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43400 ave 43400 max 43400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43400 Ave neighs/atom = 374.138 Neighbor list builds = 138 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 : 1321197 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1321197 -405.02362 -405.02362 -246.34107 126.71711 306.93173 -1172.672 -405.02362 0 1321200 -405.02602 -405.02602 -709.75687 -179.67157 -1244.0301 -705.56898 -405.02602 0 1321300 -405.02793 -405.02793 -12.536441 -28.944925 -5.9993694 -2.6650297 -405.02793 0 1321400 -405.02797 -405.02797 -5.9627751 -9.9547591 -3.5983589 -4.3352075 -405.02797 0 1321500 -405.02797 -405.02797 -3.8137322 -5.4704643 -6.1991612 0.22842893 -405.02797 0 1321600 -405.02797 -405.02797 -0.38079791 -0.30370331 -0.75883117 -0.079859267 -405.02797 0 1321700 -405.02797 -405.02797 -0.051257279 -0.045675908 -0.084569554 -0.023526376 -405.02797 0 1321800 -405.02797 -405.02797 0.0051678301 0.012870408 -0.019193969 0.021827051 -405.02797 0 1321900 -405.02797 -405.02797 -6.2576769e-05 -0.0003686549 -2.0176321e-06 0.00018294222 -405.02797 0 1322000 -405.02797 -405.02797 -7.298276e-08 -6.4637838e-08 1.4812225e-09 -1.5579166e-07 -405.02797 0 1322038 -405.02797 -405.02797 4.2759126e-08 -6.7286351e-09 7.1287842e-08 6.3718171e-08 -405.02797 0 Loop time of 17.8353 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 = -405.023617527 -405.027969406 -405.027969406 Force two-norm initial, final = 1.09149 8.20163e-11 Force max component initial, final = 1.00131 6.08525e-11 Final line search alpha, max atom move = 1 6.08525e-11 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.257 | 15.257 | 15.257 | 0.0 | 85.54 Neigh | 0.8675 | 0.8675 | 0.8675 | 0.0 | 4.86 Comm | 0.52245 | 0.52245 | 0.52245 | 0.0 | 2.93 Output | 0.020864 | 0.020864 | 0.020864 | 0.0 | 0.12 Modify | 0.0019677 | 0.0019677 | 0.0019677 | 0.0 | 0.01 Other | | 1.165 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43392 ave 43392 max 43392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43392 Ave neighs/atom = 374.069 Neighbor list builds = 100 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 : 1322038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322038 -405.12764 -405.12764 -203.70279 -60.466996 362.74146 -913.38283 -405.12764 0 1322100 -405.13013 -405.13013 22.061317 5.0172337 43.11041 18.056307 -405.13013 0 1322200 -405.13029 -405.13029 -1.3535567 8.023698 1.7478708 -13.832239 -405.13029 0 1322300 -405.1303 -405.1303 1.0119102 0.76550942 1.14343 1.1267911 -405.1303 0 1322400 -405.1303 -405.1303 -2.3428558 -0.80117532 -3.2524038 -2.9749884 -405.1303 0 1322500 -405.1303 -405.1303 -0.0068386897 0.1419055 -0.014424783 -0.14799678 -405.1303 0 1322600 -405.1303 -405.1303 -0.18073857 -0.050160834 -0.33275392 -0.15930096 -405.1303 0 1322700 -405.1303 -405.1303 0.050818854 0.058710455 0.051058857 0.042687251 -405.1303 0 1322800 -405.1303 -405.1303 0.00063260805 0.00089314505 0.00073879336 0.00026588573 -405.1303 0 1322900 -405.1303 -405.1303 2.1118979e-08 7.0496538e-07 -4.40945e-07 -2.0066344e-07 -405.1303 0 1322969 -405.1303 -405.1303 4.6586536e-08 1.1466409e-07 -1.4668641e-08 3.9764162e-08 -405.1303 0 Loop time of 19.8516 on 1 procs for 931 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.127640073 -405.130296371 -405.130296371 Force two-norm initial, final = 0.878436 1.05289e-10 Force max component initial, final = 0.779752 9.78713e-11 Final line search alpha, max atom move = 1 9.78713e-11 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.237 | 17.237 | 17.237 | 0.0 | 86.83 Neigh | 0.96555 | 0.96555 | 0.96555 | 0.0 | 4.86 Comm | 0.45486 | 0.45486 | 0.45486 | 0.0 | 2.29 Output | 0.00046206 | 0.00046206 | 0.00046206 | 0.0 | 0.00 Modify | 0.0021513 | 0.0021513 | 0.0021513 | 0.0 | 0.01 Other | | 1.192 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43408 ave 43408 max 43408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43408 Ave neighs/atom = 374.207 Neighbor list builds = 125 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1322969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1322969 -405.1952 -405.1952 -122.95568 -244.24611 433.59385 -558.21477 -405.1952 0 1323000 -405.19619 -405.19619 -46.006778 -54.911782 -48.062632 -35.045918 -405.19619 0 1323100 -405.19632 -405.19632 -1.917294 -0.67736409 -10.494556 5.4200382 -405.19632 0 1323200 -405.19633 -405.19633 -1.403017 -2.9328629 -0.17392654 -1.1022616 -405.19633 0 1323300 -405.19633 -405.19633 -1.11028 -1.7520089 -1.4452534 -0.13357767 -405.19633 0 1323400 -405.19633 -405.19633 0.29237417 1.0119727 0.63623393 -0.77108412 -405.19633 0 1323500 -405.19633 -405.19633 -0.071678156 -0.050928518 -0.056950895 -0.10715506 -405.19633 0 1323600 -405.19633 -405.19633 0.034141088 0.018453003 0.065802758 0.018167502 -405.19633 0 1323700 -405.19633 -405.19633 0.00033400114 -7.2863766e-05 -0.00020674462 0.0012816118 -405.19633 0 1323800 -405.19633 -405.19633 4.6047271e-06 4.4130634e-06 -1.0098464e-06 1.0410964e-05 -405.19633 0 1323900 -405.19633 -405.19633 3.4205523e-07 -7.3843024e-08 2.9738604e-07 8.0262268e-07 -405.19633 0 1324000 -405.19633 -405.19633 -7.7046641e-09 -6.2897904e-09 -1.1915457e-08 -4.9087447e-09 -405.19633 0 1324100 -405.19633 -405.19633 5.9883122e-10 5.0820457e-09 -9.2387861e-09 5.953234e-09 -405.19633 0 Loop time of 23.6615 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 = -405.195204195 -405.196332778 -405.196332778 Force two-norm initial, final = 0.659316 1.49897e-11 Force max component initial, final = 0.476467 7.88329e-12 Final line search alpha, max atom move = 1 7.88329e-12 Iterations, force evaluations = 1131 2262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.558 | 20.558 | 20.558 | 0.0 | 86.88 Neigh | 0.64053 | 0.64053 | 0.64053 | 0.0 | 2.71 Comm | 0.83462 | 0.83462 | 0.83462 | 0.0 | 3.53 Output | 0.00055289 | 0.00055289 | 0.00055289 | 0.0 | 0.00 Modify | 0.0026424 | 0.0026424 | 0.0026424 | 0.0 | 0.01 Other | | 1.625 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43408 ave 43408 max 43408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43408 Ave neighs/atom = 374.207 Neighbor list builds = 90 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1324100 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324100 -405.22368 -405.22368 -40.072699 -405.91977 487.96348 -202.26181 -405.22368 0 1324200 -405.22396 -405.22396 -1.8041982 -0.09264819 -6.5238123 1.203866 -405.22396 0 1324300 -405.22396 -405.22396 -0.91385651 0.56105133 -3.8322409 0.52962003 -405.22396 0 1324400 -405.22396 -405.22396 0.7065236 1.1603457 0.28357056 0.67565454 -405.22396 0 1324500 -405.22396 -405.22396 0.0089739233 0.00096209762 0.0062742856 0.019685387 -405.22396 0 1324554 -405.22396 -405.22396 -0.00060230792 -0.0007427066 -0.00074383782 -0.00032037935 -405.22396 0 Loop time of 9.68989 on 1 procs for 454 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.223675016 -405.223962665 -405.223962665 Force two-norm initial, final = 0.573114 5.57292e-06 Force max component initial, final = 0.416461 1.35878e-06 Final line search alpha, max atom move = 1 1.35878e-06 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.35 | 8.35 | 8.35 | 0.0 | 86.17 Neigh | 0.62849 | 0.62849 | 0.62849 | 0.0 | 6.49 Comm | 0.21816 | 0.21816 | 0.21816 | 0.0 | 2.25 Output | 0.00019383 | 0.00019383 | 0.00019383 | 0.0 | 0.00 Modify | 0.0010216 | 0.0010216 | 0.0010216 | 0.0 | 0.01 Other | | 0.492 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43419 ave 43419 max 43419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43419 Ave neighs/atom = 374.302 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 : 1324554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1324554 -405.21586 -405.21586 25.971871 -521.18124 518.20448 80.892373 -405.21586 0 1324600 -405.21602 -405.21602 3.1936507 2.8482769 -2.4615018 9.1941771 -405.21602 0 1324700 -405.21603 -405.21603 1.2094265 -3.5180397 0.56649106 6.5798282 -405.21603 0 1324800 -405.21603 -405.21603 1.5799279 2.1127135 0.53973392 2.0873361 -405.21603 0 1324900 -405.21603 -405.21603 0.29573208 -1.4529416 -0.44774086 2.7878787 -405.21603 0 1325000 -405.21604 -405.21604 1.4355191 1.1913467 2.0252996 1.0899109 -405.21604 0 1325100 -405.21604 -405.21604 -0.51685676 -0.76521232 -0.76904585 -0.016312119 -405.21604 0 1325200 -405.21604 -405.21604 0.039474532 0.015590924 0.059312448 0.043520225 -405.21604 0 1325226 -405.21604 -405.21604 -0.0083490642 -0.010417566 -0.009998635 -0.0046309913 -405.21604 0 Loop time of 13.7057 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 = linesearch alpha is zero Energy initial, next-to-last, final = -405.215857647 -405.216038368 -405.216038368 Force two-norm initial, final = 0.631893 1.53953e-05 Force max component initial, final = 0.444794 8.89474e-06 Final line search alpha, max atom move = 0.5 4.44737e-06 Iterations, force evaluations = 672 1343 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.171 | 12.171 | 12.171 | 0.0 | 88.80 Neigh | 0.18197 | 0.18197 | 0.18197 | 0.0 | 1.33 Comm | 0.36637 | 0.36637 | 0.36637 | 0.0 | 2.67 Output | 0.00034523 | 0.00034523 | 0.00034523 | 0.0 | 0.00 Modify | 0.017891 | 0.017891 | 0.017891 | 0.0 | 0.13 Other | | 0.9678 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43400 ave 43400 max 43400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43400 Ave neighs/atom = 374.138 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 : 1325226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325226 -405.17865 -405.17865 80.608646 -622.30435 524.28237 339.84792 -405.17865 0 1325300 -405.17917 -405.17917 -14.357769 -8.1883951 -29.041682 -5.8432302 -405.17917 0 1325400 -405.17917 -405.17917 0.42874544 0.44374636 1.8102014 -0.96771142 -405.17917 0 1325500 -405.17917 -405.17917 0.015389031 -0.076565766 -0.19746051 0.32019337 -405.17917 0 1325600 -405.17917 -405.17917 -0.070810427 -0.1198512 -0.045129785 -0.047450298 -405.17917 0 1325634 -405.17917 -405.17917 -0.044213347 -0.054008095 -0.034332339 -0.044299607 -405.17917 0 Loop time of 8.66759 on 1 procs for 408 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.178645543 -405.17917469 -405.17917469 Force two-norm initial, final = 0.759077 8.27478e-05 Force max component initial, final = 0.531167 4.61171e-05 Final line search alpha, max atom move = 1 4.61171e-05 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4458 | 7.4458 | 7.4458 | 0.0 | 85.90 Neigh | 0.40267 | 0.40267 | 0.40267 | 0.0 | 4.65 Comm | 0.19354 | 0.19354 | 0.19354 | 0.0 | 2.23 Output | 0.00019503 | 0.00019503 | 0.00019503 | 0.0 | 0.00 Modify | 0.00095057 | 0.00095057 | 0.00095057 | 0.0 | 0.01 Other | | 0.6244 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 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 : 1325634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1325634 -405.12094 -405.12094 95.601093 -701.99107 506.21356 482.58078 -405.12094 0 1325700 -405.12192 -405.12192 -10.105766 -0.75446068 -23.420646 -6.1421906 -405.12192 0 1325800 -405.12194 -405.12194 -3.2885588 -4.9376439 -3.2332248 -1.6948078 -405.12194 0 1325900 -405.12194 -405.12194 0.15793411 -1.1140894 -0.0074333492 1.5953251 -405.12194 0 1326000 -405.12194 -405.12194 -0.061719665 -0.010333235 -0.26168824 0.086862484 -405.12194 0 1326100 -405.12194 -405.12194 0.15026176 0.10402455 0.77310099 -0.42634025 -405.12194 0 1326200 -405.12194 -405.12194 0.0021140859 0.0061249625 -0.02738878 0.027606076 -405.12194 0 1326300 -405.12194 -405.12194 0.00075289666 0.0007926457 0.00084238118 0.00062366309 -405.12194 0 1326400 -405.12194 -405.12194 -4.5005911e-08 -6.8063942e-08 1.2643193e-06 -1.3312731e-06 -405.12194 0 1326500 -405.12194 -405.12194 8.65872e-09 4.8019369e-09 2.4921999e-08 -3.7477754e-09 -405.12194 0 1326534 -405.12194 -405.12194 4.2936239e-09 3.5168632e-09 5.1099959e-09 4.2540128e-09 -405.12194 0 Loop time of 18.7616 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 = -405.120937342 -405.121942671 -405.121942671 Force two-norm initial, final = 0.858726 8.32559e-12 Force max component initial, final = 0.599219 4.36105e-12 Final line search alpha, max atom move = 1 4.36105e-12 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.418 | 16.418 | 16.418 | 0.0 | 87.51 Neigh | 0.67705 | 0.67705 | 0.67705 | 0.0 | 3.61 Comm | 0.50569 | 0.50569 | 0.50569 | 0.0 | 2.70 Output | 0.00044799 | 0.00044799 | 0.00044799 | 0.0 | 0.00 Modify | 0.022538 | 0.022538 | 0.022538 | 0.0 | 0.12 Other | | 1.138 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43390 ave 43390 max 43390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43390 Ave neighs/atom = 374.052 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 : 1326534 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1326534 -405.05226 -405.05226 127.77154 -691.67505 471.53601 603.45367 -405.05226 0 1326600 -405.05357 -405.05357 3.796712 -7.6863499 15.117776 3.9587099 -405.05357 0 1326700 -405.0536 -405.0536 1.0756135 0.26309658 3.22583 -0.26208617 -405.0536 0 1326800 -405.0536 -405.0536 -0.35274917 -1.6850779 -0.17292838 0.79975881 -405.0536 0 1326900 -405.0536 -405.0536 -0.31109324 -0.57397826 -0.23964172 -0.11965974 -405.0536 0 1327000 -405.0536 -405.0536 0.055901703 0.24828857 0.13258371 -0.21316718 -405.0536 0 1327100 -405.0536 -405.0536 -0.0068987452 -0.028695187 -0.048112481 0.056111432 -405.0536 0 1327200 -405.0536 -405.0536 0.0020099007 0.0019349136 0.0017938137 0.0023009749 -405.0536 0 1327300 -405.0536 -405.0536 7.1463712e-07 -1.1204052e-06 3.6439536e-06 -3.7963705e-07 -405.0536 0 1327400 -405.0536 -405.0536 4.3949532e-10 2.3857888e-09 1.1160977e-09 -2.1834006e-09 -405.0536 0 1327481 -405.0536 -405.0536 6.8535781e-10 2.5515901e-10 -6.86952e-10 2.4878664e-09 -405.0536 0 Loop time of 19.6744 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 = -405.052257451 -405.05360151 -405.05360151 Force two-norm initial, final = 0.898369 2.68779e-12 Force max component initial, final = 0.590461 2.12357e-12 Final line search alpha, max atom move = 1 2.12357e-12 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.414 | 17.414 | 17.414 | 0.0 | 88.51 Neigh | 0.57177 | 0.57177 | 0.57177 | 0.0 | 2.91 Comm | 0.3829 | 0.3829 | 0.3829 | 0.0 | 1.95 Output | 0.00043583 | 0.00043583 | 0.00043583 | 0.0 | 0.00 Modify | 0.0021977 | 0.0021977 | 0.0021977 | 0.0 | 0.01 Other | | 1.303 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43382 ave 43382 max 43382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43382 Ave neighs/atom = 373.983 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 : 1327481 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1327481 -404.9817 -404.9817 127.18881 -648.01658 408.47434 621.10866 -404.9817 0 1327500 -404.9829 -404.9829 -15.440121 -17.357456 -20.444188 -8.5187204 -404.9829 0 1327600 -404.98304 -404.98304 -11.425147 -24.147061 -2.2964082 -7.8319712 -404.98304 0 1327700 -404.98304 -404.98304 2.5180095 2.880822 3.3184236 1.3547828 -404.98304 0 1327800 -404.98305 -404.98305 0.21920527 0.29298996 0.32659005 0.038035808 -404.98305 0 1327900 -404.98305 -404.98305 -0.019713386 0.040619746 -0.071242304 -0.028517599 -404.98305 0 1328000 -404.98305 -404.98305 -0.0038869076 0.023237425 -0.0091869432 -0.025711205 -404.98305 0 1328100 -404.98305 -404.98305 -0.011714051 -0.01068153 -0.012038749 -0.012421872 -404.98305 0 1328200 -404.98305 -404.98305 -1.2500952e-05 -0.009101724 0.00055213124 0.0085120899 -404.98305 0 1328298 -404.98305 -404.98305 -6.5151449e-07 -7.5126993e-08 -1.3043829e-06 -5.750336e-07 -404.98305 0 Loop time of 17.0632 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 = -404.98169619 -404.983045176 -404.983045176 Force two-norm initial, final = 0.861174 1.23778e-09 Force max component initial, final = 0.553252 1.11352e-09 Final line search alpha, max atom move = 1 1.11352e-09 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.874 | 14.874 | 14.874 | 0.0 | 87.17 Neigh | 0.6431 | 0.6431 | 0.6431 | 0.0 | 3.77 Comm | 0.46602 | 0.46602 | 0.46602 | 0.0 | 2.73 Output | 0.00038719 | 0.00038719 | 0.00038719 | 0.0 | 0.00 Modify | 0.0018897 | 0.0018897 | 0.0018897 | 0.0 | 0.01 Other | | 1.078 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43386 ave 43386 max 43386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43386 Ave neighs/atom = 374.017 Neighbor list builds = 78 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1328298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1328298 -404.91676 -404.91676 135.98347 -549.59685 346.40769 611.13956 -404.91676 0 1328300 -404.91695 -404.91695 99.474293 152.65721 120.91837 24.847298 -404.91695 0 1328400 -404.9179 -404.9179 2.5744451 9.5100626 -5.7876207 4.0008933 -404.9179 0 1328500 -404.91791 -404.91791 -0.67300115 -0.2655416 -0.54713886 -1.206323 -404.91791 0 1328600 -404.91791 -404.91791 -0.53611587 -0.67514728 -0.92463161 -0.0085687192 -404.91791 0 1328700 -404.91791 -404.91791 -0.072575521 0.048697588 -0.47010553 0.20368139 -404.91791 0 1328800 -404.91791 -404.91791 -0.019394227 -0.029371514 -0.024888356 -0.003922811 -404.91791 0 1328900 -404.91791 -404.91791 -0.0035813941 -0.001488766 -0.0044561829 -0.0047992333 -404.91791 0 1329000 -404.91791 -404.91791 0.00024060394 0.00040727531 5.4243106e-05 0.0002602934 -404.91791 0 1329100 -404.91791 -404.91791 -2.7444388e-07 -3.5696426e-07 -8.9204505e-07 4.2567766e-07 -404.91791 0 1329200 -404.91791 -404.91791 -2.0392768e-08 -2.9972455e-08 1.6355859e-08 -4.7561709e-08 -404.91791 0 1329243 -404.91791 -404.91791 -5.6395364e-09 -4.8691501e-09 -9.0718975e-09 -2.9775618e-09 -404.91791 0 Loop time of 19.5764 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 = -404.916760987 -404.917911859 -404.917911859 Force two-norm initial, final = 0.779892 1.16948e-11 Force max component initial, final = 0.521822 7.74558e-12 Final line search alpha, max atom move = 1 7.74558e-12 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.323 | 17.323 | 17.323 | 0.0 | 88.49 Neigh | 0.64423 | 0.64423 | 0.64423 | 0.0 | 3.29 Comm | 0.54924 | 0.54924 | 0.54924 | 0.0 | 2.81 Output | 0.00048971 | 0.00048971 | 0.00048971 | 0.0 | 0.00 Modify | 0.022501 | 0.022501 | 0.022501 | 0.0 | 0.11 Other | | 1.037 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 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 : 1329243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1329243 -404.86327 -404.86327 108.49614 -439.57348 260.74512 504.31677 -404.86327 0 1329300 -404.86401 -404.86401 -60.370827 -71.954835 -53.039533 -56.118114 -404.86401 0 1329400 -404.86404 -404.86404 3.536808 0.90798491 2.235198 7.4672411 -404.86404 0 1329500 -404.86404 -404.86404 -0.83666565 -1.0312536 1.0828178 -2.5615611 -404.86404 0 1329600 -404.86404 -404.86404 -0.17967557 0.12853843 -0.13651271 -0.53105242 -404.86404 0 1329700 -404.86404 -404.86404 -0.069280343 -0.082933756 -0.096129641 -0.028777632 -404.86404 0 1329800 -404.86404 -404.86404 0.1417793 0.13618763 0.18052345 0.10862682 -404.86404 0 1329900 -404.86404 -404.86404 -0.11697319 -0.18938766 -0.23444652 0.072914597 -404.86404 0 1330000 -404.86404 -404.86404 -0.0029281121 -0.0011105115 -0.0049315247 -0.0027423001 -404.86404 0 1330100 -404.86404 -404.86404 -0.00096838083 0.00056675698 -0.0025177949 -0.00095410462 -404.86404 0 1330200 -404.86404 -404.86404 -0.00010188662 -0.00010440276 4.8308717e-05 -0.00024956581 -404.86404 0 1330292 -404.86404 -404.86404 -5.9823143e-06 -1.1344177e-05 -2.4403974e-06 -4.1623686e-06 -404.86404 0 Loop time of 21.4346 on 1 procs for 1049 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.863268026 -404.864041441 -404.864041441 Force two-norm initial, final = 0.628574 2.00938e-08 Force max component initial, final = 0.430657 9.69004e-09 Final line search alpha, max atom move = 1 9.69004e-09 Iterations, force evaluations = 1049 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.145 | 19.145 | 19.145 | 0.0 | 89.32 Neigh | 0.50435 | 0.50435 | 0.50435 | 0.0 | 2.35 Comm | 0.3635 | 0.3635 | 0.3635 | 0.0 | 1.70 Output | 0.00048828 | 0.00048828 | 0.00048828 | 0.0 | 0.00 Modify | 0.0024009 | 0.0024009 | 0.0024009 | 0.0 | 0.01 Other | | 1.418 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43406 ave 43406 max 43406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43406 Ave neighs/atom = 374.19 Neighbor list builds = 54 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1330292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330292 -404.82519 -404.82519 75.986065 -300.53617 177.14991 351.34446 -404.82519 0 1330300 -404.82548 -404.82548 86.825183 113.11829 83.944397 63.412867 -404.82548 0 1330400 -404.82557 -404.82557 6.2895292 5.4133099 4.9469173 8.5083604 -404.82557 0 1330500 -404.82557 -404.82557 4.0846567 4.489197 5.278723 2.4860501 -404.82557 0 1330600 -404.82557 -404.82557 2.5314298 2.0799417 2.5207502 2.9935976 -404.82557 0 1330700 -404.82557 -404.82557 1.213576 1.5603164 -0.2678713 2.3482828 -404.82557 0 1330800 -404.82557 -404.82557 -0.043151384 -0.029337002 -0.073887523 -0.026229626 -404.82557 0 1330866 -404.82557 -404.82557 0.045750438 -0.032452401 0.0838033 0.085900415 -404.82557 0 Loop time of 11.9274 on 1 procs for 574 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.82518994 -404.825574748 -404.825574748 Force two-norm initial, final = 0.434128 0.000106409 Force max component initial, final = 0.300053 7.33562e-05 Final line search alpha, max atom move = 1 7.33562e-05 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.491 | 10.491 | 10.491 | 0.0 | 87.95 Neigh | 0.39601 | 0.39601 | 0.39601 | 0.0 | 3.32 Comm | 0.40654 | 0.40654 | 0.40654 | 0.0 | 3.41 Output | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.00 Modify | 0.021771 | 0.021771 | 0.021771 | 0.0 | 0.18 Other | | 0.6123 | | | 5.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 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 : 1330866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1330866 -404.80507 -404.80507 44.534493 -142.88267 81.177926 195.30822 -404.80507 0 1330900 -404.80518 -404.80518 2.9368131 11.230477 -4.3367283 1.9166906 -404.80518 0 1331000 -404.80519 -404.80519 2.9813332 4.9942125 1.345635 2.6041522 -404.80519 0 1331100 -404.80519 -404.80519 -0.20619495 0.36147411 -0.016946266 -0.9631127 -404.80519 0 1331200 -404.80519 -404.80519 -0.017434796 -0.042334734 -0.040092494 0.03012284 -404.80519 0 1331300 -404.80519 -404.80519 0.009822788 0.04941019 0.023644753 -0.043586579 -404.80519 0 1331361 -404.80519 -404.80519 0.018218983 8.2880565e-05 0.022856359 0.031717708 -404.80519 0 Loop time of 10.169 on 1 procs for 495 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.805074545 -404.80518622 -404.80518622 Force two-norm initial, final = 0.224238 3.40826e-05 Force max component initial, final = 0.166807 2.70884e-05 Final line search alpha, max atom move = 1 2.70884e-05 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0221 | 9.0221 | 9.0221 | 0.0 | 88.72 Neigh | 0.31249 | 0.31249 | 0.31249 | 0.0 | 3.07 Comm | 0.24266 | 0.24266 | 0.24266 | 0.0 | 2.39 Output | 0.00023222 | 0.00023222 | 0.00023222 | 0.0 | 0.00 Modify | 0.0011306 | 0.0011306 | 0.0011306 | 0.0 | 0.01 Other | | 0.5904 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 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 : 1331361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331361 -404.80427 -404.80427 7.1691487 11.334426 -6.9676186 17.140639 -404.80427 0 1331400 -404.80427 -404.80427 1.6585057 -0.62020291 6.5827632 -0.98704337 -404.80427 0 1331500 -404.80427 -404.80427 1.8683385 0.48122412 1.0176241 4.1061674 -404.80427 0 1331600 -404.80427 -404.80427 0.24454825 0.82631044 0.94946222 -1.0421279 -404.80427 0 1331700 -404.80427 -404.80427 0.50208017 0.64531433 0.61590898 0.24501719 -404.80427 0 1331800 -404.80428 -404.80428 0.20873842 -0.055359248 0.19693984 0.48463466 -404.80428 0 1331900 -404.80428 -404.80428 -0.0052173728 -0.011232061 -0.0086517353 0.0042316779 -404.80428 0 1331955 -404.80428 -404.80428 0.027770446 0.032240974 0.017667237 0.033403127 -404.80428 0 Loop time of 11.9974 on 1 procs for 594 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.804265718 -404.804275017 -404.804275017 Force two-norm initial, final = 0.0234916 4.47057e-05 Force max component initial, final = 0.0146398 2.85297e-05 Final line search alpha, max atom move = 1 2.85297e-05 Iterations, force evaluations = 594 1188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.709 | 10.709 | 10.709 | 0.0 | 89.26 Neigh | 0.11478 | 0.11478 | 0.11478 | 0.0 | 0.96 Comm | 0.34319 | 0.34319 | 0.34319 | 0.0 | 2.86 Output | 0.00030875 | 0.00030875 | 0.00030875 | 0.0 | 0.00 Modify | 0.0014217 | 0.0014217 | 0.0014217 | 0.0 | 0.01 Other | | 0.8289 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43454 ave 43454 max 43454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43454 Ave neighs/atom = 374.603 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 : 1331955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1331955 -404.82298 -404.82298 -37.012482 145.06277 -83.807068 -172.29315 -404.82298 0 1332000 -404.82308 -404.82308 3.8557983 -5.957093 -5.2253366 22.749825 -404.82308 0 1332100 -404.82308 -404.82308 1.5808388 0.10873663 4.2121471 0.42163258 -404.82308 0 1332200 -404.82308 -404.82308 0.78289133 -0.10130665 1.7063697 0.74361093 -404.82308 0 1332300 -404.82308 -404.82308 0.17629399 0.6547525 0.040094647 -0.16596517 -404.82308 0 1332400 -404.82308 -404.82308 0.047472847 0.10184088 0.21337446 -0.1727968 -404.82308 0 1332500 -404.82308 -404.82308 0.041373932 0.018163409 0.027531785 0.078426603 -404.82308 0 1332600 -404.82308 -404.82308 -0.00067624454 8.8752945e-05 -0.005332641 0.0032151544 -404.82308 0 1332700 -404.82308 -404.82308 -8.2975627e-07 0.00018728949 0.00017735244 -0.00036713119 -404.82308 0 1332800 -404.82308 -404.82308 1.7807313e-08 -9.3226901e-09 -1.353082e-08 7.6275449e-08 -404.82308 0 1332900 -404.82308 -404.82308 -4.734058e-09 5.7779013e-09 -3.8138637e-09 -1.6166212e-08 -404.82308 0 1332938 -404.82308 -404.82308 1.1554633e-08 1.0189956e-08 4.6366993e-09 1.9837243e-08 -404.82308 0 Loop time of 19.9733 on 1 procs for 983 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.822981864 -404.823084025 -404.823084025 Force two-norm initial, final = 0.211499 2.17558e-11 Force max component initial, final = 0.147157 1.69436e-11 Final line search alpha, max atom move = 1 1.69436e-11 Iterations, force evaluations = 983 1966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.014 | 18.014 | 18.014 | 0.0 | 90.19 Neigh | 0.33429 | 0.33429 | 0.33429 | 0.0 | 1.67 Comm | 0.51574 | 0.51574 | 0.51574 | 0.0 | 2.58 Output | 0.00045276 | 0.00045276 | 0.00045276 | 0.0 | 0.00 Modify | 0.0022478 | 0.0022478 | 0.0022478 | 0.0 | 0.01 Other | | 1.107 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43432 ave 43432 max 43432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43432 Ave neighs/atom = 374.414 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 : 1332938 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1332938 -404.85984 -404.85984 -80.980883 274.99278 -173.58264 -344.35278 -404.85984 0 1333000 -404.8602 -404.8602 3.6106478 -7.0462115 19.387674 -1.5095188 -404.8602 0 1333100 -404.86022 -404.86022 3.2413476 -1.6844553 9.7045449 1.7039531 -404.86022 0 1333200 -404.86022 -404.86022 0.21622585 -2.2376282 -0.60384279 3.4901485 -404.86022 0 1333300 -404.86022 -404.86022 0.39830885 0.68253415 0.31489191 0.19750048 -404.86022 0 1333400 -404.86022 -404.86022 0.046120331 -0.050406748 0.21480992 -0.026042183 -404.86022 0 1333500 -404.86022 -404.86022 0.064154619 0.051408076 0.052643285 0.088412495 -404.86022 0 1333600 -404.86022 -404.86022 0.049138775 0.10538095 0.097026375 -0.054991003 -404.86022 0 1333700 -404.86022 -404.86022 0.00295428 0.0034395341 0.003058209 0.0023650969 -404.86022 0 1333800 -404.86022 -404.86022 1.8902518e-08 -5.0138168e-08 1.058176e-07 1.0281198e-09 -404.86022 0 1333829 -404.86022 -404.86022 -3.4370646e-08 -1.665994e-07 -8.4956909e-08 1.4844437e-07 -404.86022 0 Loop time of 18.3928 on 1 procs for 891 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.859839338 -404.860216579 -404.860216579 Force two-norm initial, final = 0.415831 2.08664e-10 Force max component initial, final = 0.294105 1.42262e-10 Final line search alpha, max atom move = 1 1.42262e-10 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.153 | 16.153 | 16.153 | 0.0 | 87.82 Neigh | 0.61873 | 0.61873 | 0.61873 | 0.0 | 3.36 Comm | 0.39365 | 0.39365 | 0.39365 | 0.0 | 2.14 Output | 0.020773 | 0.020773 | 0.020773 | 0.0 | 0.11 Modify | 0.0020428 | 0.0020428 | 0.0020428 | 0.0 | 0.01 Other | | 1.205 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43464 ave 43464 max 43464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43464 Ave neighs/atom = 374.69 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 : 1333829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1333829 -404.91228 -404.91228 -119.53213 400.1666 -261.70336 -497.05964 -404.91228 0 1333900 -404.91302 -404.91302 3.8988699 6.8457036 -0.056841487 4.9077475 -404.91302 0 1334000 -404.91304 -404.91304 -2.1821214 -4.1087496 -0.23272185 -2.2048927 -404.91304 0 1334100 -404.91304 -404.91304 0.56474058 1.4545252 1.4053398 -1.1656433 -404.91304 0 1334200 -404.91304 -404.91304 -0.089701331 -0.046426845 0.14348555 -0.36616269 -404.91304 0 1334300 -404.91304 -404.91304 -0.038486591 -0.031511187 -0.013157941 -0.070790646 -404.91304 0 1334400 -404.91304 -404.91304 -0.07149965 -0.13368126 0.022368468 -0.10318616 -404.91304 0 1334500 -404.91304 -404.91304 0.00032422794 0.0067215701 -0.0072384041 0.0014895178 -404.91304 0 1334600 -404.91304 -404.91304 -0.0018605281 -0.0010667186 -0.0027037047 -0.0018111611 -404.91304 0 1334700 -404.91304 -404.91304 1.1255974e-05 2.5993201e-05 1.5626225e-05 -7.851503e-06 -404.91304 0 1334800 -404.91304 -404.91304 -1.0101027e-08 3.0611697e-08 -4.7821643e-08 -1.3093136e-08 -404.91304 0 1334806 -404.91304 -404.91304 -1.2275978e-07 -1.3578518e-07 -2.6432283e-08 -2.0606188e-07 -404.91304 0 Loop time of 20.2055 on 1 procs for 977 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.912277394 -404.91303881 -404.91303881 Force two-norm initial, final = 0.604278 2.13399e-10 Force max component initial, final = 0.424502 1.75994e-10 Final line search alpha, max atom move = 1 1.75994e-10 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.648 | 17.648 | 17.648 | 0.0 | 87.34 Neigh | 0.53239 | 0.53239 | 0.53239 | 0.0 | 2.63 Comm | 0.69937 | 0.69937 | 0.69937 | 0.0 | 3.46 Output | 0.00051403 | 0.00051403 | 0.00051403 | 0.0 | 0.00 Modify | 0.043188 | 0.043188 | 0.043188 | 0.0 | 0.21 Other | | 1.282 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43468 ave 43468 max 43468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43468 Ave neighs/atom = 374.724 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 : 1334806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1334806 -404.97621 -404.97621 -109.75242 554.79622 -328.9057 -555.14777 -404.97621 0 1334900 -404.97728 -404.97728 0.76547452 2.4256834 1.9000182 -2.0292781 -404.97728 0 1335000 -404.97728 -404.97728 -2.6963061 -3.083379 -3.8151705 -1.1903687 -404.97728 0 1335100 -404.97728 -404.97728 -2.1426377 -1.8684942 -1.9502174 -2.6092014 -404.97728 0 1335200 -404.97728 -404.97728 0.37711184 0.20345303 0.22641222 0.70147026 -404.97728 0 1335300 -404.97728 -404.97728 -0.12643657 -0.21173964 0.0071792511 -0.17474933 -404.97728 0 1335400 -404.97728 -404.97728 -0.0010556552 -0.0047570526 -0.0046621567 0.0062522436 -404.97728 0 1335500 -404.97728 -404.97728 -0.0043010776 -0.0047398991 -0.0020357755 -0.0061275583 -404.97728 0 1335600 -404.97728 -404.97728 1.6225697e-07 2.1666542e-07 7.1852443e-08 1.9825304e-07 -404.97728 0 1335700 -404.97728 -404.97728 -1.0097286e-08 -4.0463141e-09 -1.7237512e-08 -9.0080332e-09 -404.97728 0 1335757 -404.97728 -404.97728 1.2647941e-10 -2.202441e-09 -2.3447334e-09 4.9266126e-09 -404.97728 0 Loop time of 19.5697 on 1 procs for 951 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.976212803 -404.977283565 -404.977283565 Force two-norm initial, final = 0.744305 8.16506e-12 Force max component initial, final = 0.474064 4.20746e-12 Final line search alpha, max atom move = 1 4.20746e-12 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.328 | 17.328 | 17.328 | 0.0 | 88.54 Neigh | 0.47969 | 0.47969 | 0.47969 | 0.0 | 2.45 Comm | 0.41018 | 0.41018 | 0.41018 | 0.0 | 2.10 Output | 0.00043249 | 0.00043249 | 0.00043249 | 0.0 | 0.00 Modify | 0.0022261 | 0.0022261 | 0.0022261 | 0.0 | 0.01 Other | | 1.35 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43504 ave 43504 max 43504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43504 Ave neighs/atom = 375.034 Neighbor list builds = 60 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1335757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1335757 -405.04591 -405.04591 -144.53097 605.79128 -394.83229 -644.55191 -405.04591 0 1335800 -405.04718 -405.04718 27.352375 -34.796768 62.995325 53.858568 -405.04718 0 1335900 -405.04725 -405.04725 -13.556159 -25.757704 -11.93802 -2.972752 -405.04725 0 1336000 -405.04725 -405.04725 0.92022908 1.3521231 2.0115245 -0.60296037 -405.04725 0 1336100 -405.04725 -405.04725 -1.1572389 -0.90423389 -1.6791017 -0.88838121 -405.04725 0 1336200 -405.04725 -405.04725 0.43198392 0.50319526 0.23216403 0.56059247 -405.04725 0 1336300 -405.04725 -405.04725 -0.013833756 -0.030893217 -0.035935344 0.025327292 -405.04725 0 1336400 -405.04725 -405.04725 -0.0098684127 -0.0032680597 -0.0076174495 -0.018719729 -405.04725 0 1336500 -405.04725 -405.04725 9.3598592e-06 0.0034280422 0.00042342882 -0.0038233914 -405.04725 0 1336600 -405.04725 -405.04725 3.7151389e-07 4.8508699e-07 2.9056333e-07 3.3889134e-07 -405.04725 0 1336660 -405.04725 -405.04725 1.5210963e-09 -5.7888475e-09 1.0020054e-07 -8.9848401e-08 -405.04725 0 Loop time of 19.0152 on 1 procs for 903 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.045909104 -405.047251231 -405.047251231 Force two-norm initial, final = 0.845537 1.15508e-10 Force max component initial, final = 0.550359 8.5565e-11 Final line search alpha, max atom move = 1 8.5565e-11 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.362 | 16.362 | 16.362 | 0.0 | 86.05 Neigh | 0.97258 | 0.97258 | 0.97258 | 0.0 | 5.11 Comm | 0.59015 | 0.59015 | 0.59015 | 0.0 | 3.10 Output | 0.00044203 | 0.00044203 | 0.00044203 | 0.0 | 0.00 Modify | 0.022538 | 0.022538 | 0.022538 | 0.0 | 0.12 Other | | 1.068 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43524 ave 43524 max 43524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43524 Ave neighs/atom = 375.207 Neighbor list builds = 117 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 : 1336660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1336660 -405.11409 -405.11409 -122.22777 678.5166 -450.34862 -594.85128 -405.11409 0 1336700 -405.11526 -405.11526 71.306524 96.182762 75.174873 42.561938 -405.11526 0 1336800 -405.11537 -405.11537 -12.329738 -11.272821 -27.025939 1.3095447 -405.11537 0 1336900 -405.11538 -405.11538 -0.94431221 -0.19663796 -1.3440965 -1.2922022 -405.11538 0 1337000 -405.11538 -405.11538 1.3971246 0.293715 1.0501522 2.8475066 -405.11538 0 1337100 -405.11538 -405.11538 0.15660993 0.20360823 0.17332422 0.092897332 -405.11538 0 1337200 -405.11538 -405.11538 -0.013892678 -0.010980552 -0.0047312253 -0.025966257 -405.11538 0 1337300 -405.11538 -405.11538 -2.780479e-05 -0.00020409987 -0.0001368835 0.000257569 -405.11538 0 1337400 -405.11538 -405.11538 3.7394228e-06 -1.4727548e-05 -1.4457947e-05 4.0403764e-05 -405.11538 0 1337500 -405.11538 -405.11538 3.2658842e-09 -8.0552585e-10 1.0500489e-08 1.0268945e-10 -405.11538 0 1337600 -405.11538 -405.11538 -1.0405124e-08 -7.3756299e-09 -1.5093904e-08 -8.7458369e-09 -405.11538 0 Loop time of 19.7176 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 = -405.114094344 -405.115376076 -405.115376076 Force two-norm initial, final = 0.877597 1.77584e-11 Force max component initial, final = 0.579294 1.28885e-11 Final line search alpha, max atom move = 1 1.28885e-11 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.264 | 17.264 | 17.264 | 0.0 | 87.56 Neigh | 0.92375 | 0.92375 | 0.92375 | 0.0 | 4.68 Comm | 0.42162 | 0.42162 | 0.42162 | 0.0 | 2.14 Output | 0.00041342 | 0.00041342 | 0.00041342 | 0.0 | 0.00 Modify | 0.022594 | 0.022594 | 0.022594 | 0.0 | 0.11 Other | | 1.085 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43540 ave 43540 max 43540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43540 Ave neighs/atom = 375.345 Neighbor list builds = 108 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1337600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1337600 -405.17184 -405.17184 -108.33358 675.24784 -498.29077 -501.9578 -405.17184 0 1337700 -405.17283 -405.17283 -1.6344129 0.45919015 -25.450713 20.088284 -405.17283 0 1337800 -405.17284 -405.17284 2.161215 -0.99550255 0.87526987 6.6038775 -405.17284 0 1337900 -405.17284 -405.17284 -1.0771407 -3.0011056 -2.0492949 1.8189783 -405.17284 0 1338000 -405.17284 -405.17284 -0.53525312 -1.5618251 0.059781771 -0.10371607 -405.17284 0 1338100 -405.17284 -405.17284 0.055936357 0.10463724 -0.24363002 0.30680185 -405.17284 0 1338200 -405.17284 -405.17284 0.069371632 0.065880364 0.06424637 0.077988163 -405.17284 0 1338300 -405.17284 -405.17284 -0.0073054343 -0.0076708239 -0.0077776974 -0.0064677815 -405.17284 0 1338400 -405.17284 -405.17284 5.1664414e-06 3.6019228e-06 6.438217e-06 5.4591843e-06 -405.17284 0 1338500 -405.17284 -405.17284 1.766091e-08 5.1291715e-08 -2.8534138e-08 3.0225153e-08 -405.17284 0 1338600 -405.17284 -405.17284 -4.092167e-09 -9.4600716e-10 -2.382334e-09 -8.9481597e-09 -405.17284 0 1338601 -405.17284 -405.17284 1.2917775e-08 1.0012797e-08 2.4869271e-08 3.8712578e-09 -405.17284 0 Loop time of 21.1721 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 = -405.171837645 -405.172842192 -405.172842192 Force two-norm initial, final = 0.847062 2.42994e-11 Force max component initial, final = 0.576445 2.12342e-11 Final line search alpha, max atom move = 1 2.12342e-11 Iterations, force evaluations = 1001 2002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.173 | 18.173 | 18.173 | 0.0 | 85.84 Neigh | 1.0466 | 1.0466 | 1.0466 | 0.0 | 4.94 Comm | 0.54007 | 0.54007 | 0.54007 | 0.0 | 2.55 Output | 0.00051546 | 0.00051546 | 0.00051546 | 0.0 | 0.00 Modify | 0.035007 | 0.035007 | 0.035007 | 0.0 | 0.17 Other | | 1.376 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43528 ave 43528 max 43528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43528 Ave neighs/atom = 375.241 Neighbor list builds = 134 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1338601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1338601 -405.20951 -405.20951 -67.531336 621.03152 -511.97213 -311.65339 -405.20951 0 1338700 -405.21002 -405.21002 -4.1031572 -2.7601373 -0.66845795 -8.8808763 -405.21002 0 1338800 -405.21003 -405.21003 -1.0952133 -3.0067059 1.2570146 -1.5359487 -405.21003 0 1338900 -405.21003 -405.21003 -0.37942373 -0.082672095 0.95018855 -2.0057876 -405.21003 0 1339000 -405.21003 -405.21003 -0.35286666 -0.51942948 0.095824732 -0.63499522 -405.21003 0 1339100 -405.21003 -405.21003 0.10347042 0.014316763 0.15238268 0.14371181 -405.21003 0 1339200 -405.21003 -405.21003 -0.0039501204 -0.015428386 0.00079898998 0.0027790348 -405.21003 0 1339250 -405.21003 -405.21003 0.022810158 0.0089045876 0.039129815 0.020396073 -405.21003 0 Loop time of 13.3798 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 = -405.209510766 -405.210025995 -405.210025995 Force two-norm initial, final = 0.742935 3.91455e-05 Force max component initial, final = 0.530113 3.34089e-05 Final line search alpha, max atom move = 1 3.34089e-05 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.721 | 11.721 | 11.721 | 0.0 | 87.60 Neigh | 0.32302 | 0.32302 | 0.32302 | 0.0 | 2.41 Comm | 0.41585 | 0.41585 | 0.41585 | 0.0 | 3.11 Output | 0.020615 | 0.020615 | 0.020615 | 0.0 | 0.15 Modify | 0.0014737 | 0.0014737 | 0.0014737 | 0.0 | 0.01 Other | | 0.8983 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43546 ave 43546 max 43546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43546 Ave neighs/atom = 375.397 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 : 1339250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1339250 -405.21807 -405.21807 -17.12206 526.60963 -522.19429 -55.781521 -405.21807 0 1339300 -405.21831 -405.21831 -0.16460528 1.9491999 4.7091666 -7.1521823 -405.21831 0 1339400 -405.21831 -405.21831 3.2049374 3.5937125 3.8884712 2.1326283 -405.21831 0 1339500 -405.21832 -405.21832 4.2414774 4.524623 4.4593471 3.7404622 -405.21832 0 1339600 -405.21832 -405.21832 -2.2564723 -1.2374379 -1.3709012 -4.1610778 -405.21832 0 1339700 -405.21832 -405.21832 -0.061948857 -1.5654867 1.1758818 0.2037584 -405.21832 0 1339800 -405.21832 -405.21832 0.59904361 0.53611854 1.4450193 -0.18400702 -405.21832 0 1339900 -405.21832 -405.21832 -0.19401676 -0.094754111 -0.68042747 0.19313131 -405.21832 0 1340000 -405.21832 -405.21832 -0.0024335725 0.0026810473 0.0097395747 -0.01972134 -405.21832 0 1340100 -405.21832 -405.21832 2.0647669e-07 6.4078086e-06 4.3830721e-06 -1.0171451e-05 -405.21832 0 1340180 -405.21832 -405.21832 2.0726092e-08 1.3928825e-08 1.8460498e-08 2.9788954e-08 -405.21832 0 Loop time of 19.2415 on 1 procs for 930 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.218070944 -405.218318142 -405.218318142 Force two-norm initial, final = 0.635603 3.60307e-11 Force max component initial, final = 0.449489 2.54235e-11 Final line search alpha, max atom move = 1 2.54235e-11 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.03 | 17.03 | 17.03 | 0.0 | 88.51 Neigh | 0.57004 | 0.57004 | 0.57004 | 0.0 | 2.96 Comm | 0.45615 | 0.45615 | 0.45615 | 0.0 | 2.37 Output | 0.041228 | 0.041228 | 0.041228 | 0.0 | 0.21 Modify | 0.022475 | 0.022475 | 0.022475 | 0.0 | 0.12 Other | | 1.121 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43545 ave 43545 max 43545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43545 Ave neighs/atom = 375.388 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 : 1340180 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340180 -405.19095 -405.19095 63.596582 405.5727 -477.88878 263.10583 -405.19095 0 1340200 -405.19123 -405.19123 10.049117 10.76248 10.823942 8.5609295 -405.19123 0 1340300 -405.19125 -405.19125 -0.12403845 -0.20768838 -1.1760979 1.0116709 -405.19125 0 1340400 -405.19125 -405.19125 0.089157673 -0.43932294 0.67877124 0.028024715 -405.19125 0 1340500 -405.19125 -405.19125 0.0071036606 0.075615409 -0.086612991 0.032308563 -405.19125 0 1340600 -405.19125 -405.19125 0.05007882 0.11714114 0.057464065 -0.024368746 -405.19125 0 1340700 -405.19125 -405.19125 -0.015332445 -0.020165187 -0.0089128091 -0.016919339 -405.19125 0 1340762 -405.19125 -405.19125 -0.010750993 -0.014836906 0.00027195706 -0.017688029 -405.19125 0 Loop time of 12.0553 on 1 procs for 582 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.190950632 -405.191254732 -405.191254732 Force two-norm initial, final = 0.58485 2.44887e-05 Force max component initial, final = 0.407846 1.50949e-05 Final line search alpha, max atom move = 1 1.50949e-05 Iterations, force evaluations = 582 1164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.677 | 10.677 | 10.677 | 0.0 | 88.57 Neigh | 0.29189 | 0.29189 | 0.29189 | 0.0 | 2.42 Comm | 0.41023 | 0.41023 | 0.41023 | 0.0 | 3.40 Output | 0.00031805 | 0.00031805 | 0.00031805 | 0.0 | 0.00 Modify | 0.0013499 | 0.0013499 | 0.0013499 | 0.0 | 0.01 Other | | 0.6744 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43531 ave 43531 max 43531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43531 Ave neighs/atom = 375.267 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 : 1340762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1340762 -405.12487 -405.12487 132.65096 244.93267 -443.33392 596.35413 -405.12487 0 1340800 -405.12595 -405.12595 -39.607569 -48.913805 -75.291592 5.382689 -405.12595 0 1340900 -405.12603 -405.12603 -6.8903691 3.711122 -1.2545101 -23.127719 -405.12603 0 1341000 -405.12603 -405.12603 -1.1185105 0.26057239 2.666538 -6.2826419 -405.12603 0 1341100 -405.12603 -405.12603 1.9770283 2.7824349 1.1952908 1.9533591 -405.12603 0 1341200 -405.12603 -405.12603 0.13925162 1.2503684 0.81295828 -1.6455718 -405.12603 0 1341300 -405.12603 -405.12603 0.21795029 0.25413012 0.59219834 -0.19247758 -405.12603 0 1341400 -405.12603 -405.12603 0.022128427 -0.039042601 -0.04691797 0.15234585 -405.12603 0 1341445 -405.12603 -405.12603 0.040352467 0.057764373 0.049778558 0.013514469 -405.12603 0 Loop time of 14.5611 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 = -405.124865934 -405.126031383 -405.126031383 Force two-norm initial, final = 0.689262 6.86122e-05 Force max component initial, final = 0.508974 4.93004e-05 Final line search alpha, max atom move = 1 4.93004e-05 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.559 | 12.559 | 12.559 | 0.0 | 86.25 Neigh | 0.65425 | 0.65425 | 0.65425 | 0.0 | 4.49 Comm | 0.5215 | 0.5215 | 0.5215 | 0.0 | 3.58 Output | 0.00035596 | 0.00035596 | 0.00035596 | 0.0 | 0.00 Modify | 0.00155 | 0.00155 | 0.00155 | 0.0 | 0.01 Other | | 0.8246 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43510 ave 43510 max 43510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43510 Ave neighs/atom = 375.086 Neighbor list builds = 86 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 : 1341445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1341445 -405.0219 -405.0219 202.5829 61.977201 -380.96059 926.7321 -405.0219 0 1341500 -405.02451 -405.02451 -8.5643018 -31.110905 -4.0181008 9.4361003 -405.02451 0 1341600 -405.0246 -405.0246 -0.6775004 3.6824336 -14.497399 8.7824638 -405.0246 0 1341700 -405.0246 -405.0246 2.3621867 -0.38794061 5.904726 1.5697747 -405.0246 0 1341800 -405.0246 -405.0246 0.77513203 0.16907311 -0.74467899 2.901002 -405.0246 0 1341900 -405.0246 -405.0246 -0.060263709 -0.52471452 0.44724442 -0.10332102 -405.0246 0 1342000 -405.0246 -405.0246 0.069532558 0.41829021 0.61128794 -0.82098048 -405.0246 0 1342100 -405.0246 -405.0246 0.026007652 0.01941636 0.026173566 0.032433028 -405.0246 0 1342103 -405.0246 -405.0246 0.069396839 0.10730403 0.014113184 0.086773307 -405.0246 0 Loop time of 14.8773 on 1 procs for 658 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 = -405.021899064 -405.024602854 -405.024602854 Force two-norm initial, final = 0.897606 0.000120302 Force max component initial, final = 0.791025 9.16065e-05 Final line search alpha, max atom move = 1 9.16065e-05 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.774 | 12.774 | 12.774 | 0.0 | 85.86 Neigh | 0.72929 | 0.72929 | 0.72929 | 0.0 | 4.90 Comm | 0.55151 | 0.55151 | 0.55151 | 0.0 | 3.71 Output | 0.00033689 | 0.00033689 | 0.00033689 | 0.0 | 0.00 Modify | 0.021933 | 0.021933 | 0.021933 | 0.0 | 0.15 Other | | 0.8003 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43466 ave 43466 max 43466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43466 Ave neighs/atom = 374.707 Neighbor list builds = 89 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 : 1342103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1342103 -404.88801 -404.88801 251.9534 -112.80971 -333.22595 1201.8958 -404.88801 0 1342200 -404.89254 -404.89254 -31.558685 -50.168811 -9.9092623 -34.597982 -404.89254 0 1342300 -404.89256 -404.89256 -2.2073078 -0.44820247 -0.62540061 -5.5483205 -404.89256 0 1342400 -404.89256 -404.89256 -0.60827367 0.56411632 2.3841545 -4.7730919 -404.89256 0 1342500 -404.89256 -404.89256 0.38176361 0.34461931 0.36492509 0.43574643 -404.89256 0 1342600 -404.89256 -404.89256 0.019552738 -0.0033499249 0.025205506 0.036802633 -404.89256 0 1342700 -404.89256 -404.89256 0.030206413 0.029762652 0.03132258 0.029534007 -404.89256 0 1342800 -404.89256 -404.89256 0.00026420193 0.0015753324 -0.00086055969 7.7833124e-05 -404.89256 0 1342900 -404.89256 -404.89256 3.934464e-08 -3.952461e-09 6.5387407e-09 1.1544764e-07 -404.89256 0 1343000 -404.89256 -404.89256 5.9226114e-09 1.3873088e-08 -1.03309e-09 4.9278363e-09 -404.89256 0 1343002 -404.89256 -404.89256 -1.0584375e-08 -1.8088076e-08 -1.0713475e-09 -1.2593702e-08 -404.89256 0 Loop time of 20.1398 on 1 procs for 899 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 = -404.888014746 -404.892564317 -404.892564317 Force two-norm initial, final = 1.12492 1.93786e-11 Force max component initial, final = 1.02606 1.54467e-11 Final line search alpha, max atom move = 1 1.54467e-11 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.452 | 17.452 | 17.452 | 0.0 | 86.65 Neigh | 0.76095 | 0.76095 | 0.76095 | 0.0 | 3.78 Comm | 0.61453 | 0.61453 | 0.61453 | 0.0 | 3.05 Output | 0.01678 | 0.01678 | 0.01678 | 0.0 | 0.08 Modify | 0.0021858 | 0.0021858 | 0.0021858 | 0.0 | 0.01 Other | | 1.294 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43462 ave 43462 max 43462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43462 Ave neighs/atom = 374.672 Neighbor list builds = 98 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1343002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1343002 -404.73263 -404.73263 312.30843 -268.02276 -271.98201 1476.9301 -404.73263 0 1343100 -404.73884 -404.73884 -8.1936196 3.4338 -7.4563262 -20.558333 -404.73884 0 1343200 -404.73887 -404.73887 -8.3281593 -0.70836246 -13.67053 -10.605585 -404.73887 0 1343300 -404.73888 -404.73888 -6.8973531 -6.2651816 -4.6413621 -9.7855158 -404.73888 0 1343400 -404.73888 -404.73888 0.3497075 0.36104876 0.3349482 0.35312554 -404.73888 0 1343500 -404.73888 -404.73888 -0.079606441 -0.12354402 -0.087022503 -0.028252801 -404.73888 0 1343600 -404.73888 -404.73888 -0.0019226783 -0.021660536 -0.067412645 0.083305146 -404.73888 0 1343700 -404.73888 -404.73888 0.022725895 0.0039991086 0.023123758 0.04105482 -404.73888 0 1343800 -404.73888 -404.73888 -0.01128624 -0.012884521 0.0031762272 -0.024150427 -404.73888 0 1343900 -404.73888 -404.73888 -0.0083477987 -0.011732589 -0.0033619422 -0.0099488643 -404.73888 0 1344000 -404.73888 -404.73888 -0.017427671 -0.015061418 -0.021795044 -0.015426551 -404.73888 0 1344100 -404.73888 -404.73888 7.4551457e-05 0.0021329799 0.0021820694 -0.0040913949 -404.73888 0 1344200 -404.73888 -404.73888 9.0877603e-07 -9.6102541e-07 2.4866588e-06 1.2006947e-06 -404.73888 0 1344300 -404.73888 -404.73888 -5.2029701e-09 -1.6539288e-08 -2.2634688e-08 2.3565066e-08 -404.73888 0 1344336 -404.73888 -404.73888 3.5011795e-09 3.7641958e-08 -2.3006008e-08 -4.1324112e-09 -404.73888 0 Loop time of 28.6949 on 1 procs for 1334 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 = -404.732629511 -404.738875785 -404.738875785 Force two-norm initial, final = 1.36642 3.87468e-11 Force max component initial, final = 1.26113 3.21559e-11 Final line search alpha, max atom move = 1 3.21559e-11 Iterations, force evaluations = 1334 2668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.998 | 24.998 | 24.998 | 0.0 | 87.12 Neigh | 0.9467 | 0.9467 | 0.9467 | 0.0 | 3.30 Comm | 0.94748 | 0.94748 | 0.94748 | 0.0 | 3.30 Output | 0.00062847 | 0.00062847 | 0.00062847 | 0.0 | 0.00 Modify | 0.003134 | 0.003134 | 0.003134 | 0.0 | 0.01 Other | | 1.799 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43446 ave 43446 max 43446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43446 Ave neighs/atom = 374.534 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 : 1344336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1344336 -404.56616 -404.56616 331.85647 -413.94106 -202.59526 1612.1057 -404.56616 0 1344400 -404.57321 -404.57321 -20.61451 -70.316919 6.3759971 2.0973907 -404.57321 0 1344500 -404.57337 -404.57337 3.8693307 -1.5616417 -5.2193997 18.389034 -404.57337 0 1344600 -404.57337 -404.57337 -3.0728902 -5.3621821 -3.5998894 -0.25659901 -404.57337 0 1344700 -404.57338 -404.57338 0.55994946 -1.8984561 3.459507 0.11879746 -404.57338 0 1344800 -404.57338 -404.57338 -0.29337307 1.8643179 -0.31131103 -2.433126 -404.57338 0 1344900 -404.57338 -404.57338 -0.57927571 -0.82539211 -1.0229422 0.11050719 -404.57338 0 1345000 -404.57338 -404.57338 0.3294297 0.5931469 0.62895701 -0.23381479 -404.57338 0 1345100 -404.57338 -404.57338 0.0448229 0.020200002 0.042148331 0.072120368 -404.57338 0 1345200 -404.57338 -404.57338 0.00089430215 0.00054692788 -0.00017708685 0.0023130654 -404.57338 0 1345300 -404.57338 -404.57338 -0.00023554674 -1.6981651e-05 -0.0011693499 0.00047969131 -404.57338 0 1345400 -404.57338 -404.57338 -1.3892125e-09 5.668677e-07 6.1974241e-07 -1.1907777e-06 -404.57338 0 1345500 -404.57338 -404.57338 5.823653e-09 9.8068545e-09 2.0698255e-08 -1.303415e-08 -404.57338 0 1345600 -404.57338 -404.57338 1.4812643e-09 -3.440303e-09 8.9493351e-09 -1.0652392e-09 -404.57338 0 1345677 -404.57338 -404.57338 -1.4504536e-09 -1.6895063e-09 -1.1332423e-09 -1.5286121e-09 -404.57338 0 Loop time of 27.9039 on 1 procs for 1341 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.566163778 -404.573376112 -404.573376112 Force two-norm initial, final = 1.50079 2.80361e-12 Force max component initial, final = 1.37691 1.44375e-12 Final line search alpha, max atom move = 1 1.44375e-12 Iterations, force evaluations = 1341 2682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.395 | 24.395 | 24.395 | 0.0 | 87.42 Neigh | 1.1098 | 1.1098 | 1.1098 | 0.0 | 3.98 Comm | 0.64782 | 0.64782 | 0.64782 | 0.0 | 2.32 Output | 0.00063038 | 0.00063038 | 0.00063038 | 0.0 | 0.00 Modify | 0.043705 | 0.043705 | 0.043705 | 0.0 | 0.16 Other | | 1.707 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43424 ave 43424 max 43424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43424 Ave neighs/atom = 374.345 Neighbor list builds = 132 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1345677 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1345677 -404.39769 -404.39769 340.12091 -509.5994 -151.31692 1681.279 -404.39769 0 1345700 -404.40457 -404.40457 101.0316 157.54885 169.94529 -24.399328 -404.40457 0 1345800 -404.40518 -404.40518 7.0893839 5.6298087 -29.812307 45.45065 -404.40518 0 1345900 -404.40521 -404.40521 -1.2713802 -0.45929335 0.62449568 -3.979343 -404.40521 0 1346000 -404.40521 -404.40521 -0.72473191 2.4017623 1.9894133 -6.5653714 -404.40521 0 1346100 -404.40522 -404.40522 -1.5385167 -2.6130899 -1.320278 -0.68218233 -404.40522 0 1346200 -404.40522 -404.40522 -0.90788225 -0.34831393 -0.9327693 -1.4425635 -404.40522 0 1346300 -404.40522 -404.40522 -0.13162795 -0.20825965 -0.24123216 0.054607967 -404.40522 0 1346348 -404.40522 -404.40522 0.017748912 0.0054157688 0.014392359 0.033438608 -404.40522 0 Loop time of 14.5677 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 = -404.397694056 -404.405215451 -404.405215451 Force two-norm initial, final = 1.57505 4.58277e-05 Force max component initial, final = 1.43639 2.85619e-05 Final line search alpha, max atom move = 1 2.85619e-05 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.263 | 12.263 | 12.263 | 0.0 | 84.18 Neigh | 0.95594 | 0.95594 | 0.95594 | 0.0 | 6.56 Comm | 0.35757 | 0.35757 | 0.35757 | 0.0 | 2.45 Output | 0.020754 | 0.020754 | 0.020754 | 0.0 | 0.14 Modify | 0.01783 | 0.01783 | 0.01783 | 0.0 | 0.12 Other | | 0.9526 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43363 ave 43363 max 43363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43363 Ave neighs/atom = 373.819 Neighbor list builds = 130 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1346348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1346348 -404.23531 -404.23531 335.19633 -528.57045 -109.56332 1643.7228 -404.23531 0 1346400 -404.2421 -404.2421 -9.0566243 -20.868562 9.925692 -16.227003 -404.2421 0 1346500 -404.24236 -404.24236 -1.8133684 0.18220029 -2.740008 -2.8822976 -404.24236 0 1346600 -404.24236 -404.24236 -1.2947609 0.60752692 -3.7933625 -0.698447 -404.24236 0 1346700 -404.24236 -404.24236 0.82752963 1.3107601 -0.23231101 1.4041398 -404.24236 0 1346800 -404.24236 -404.24236 0.97008722 1.9461445 0.35832487 0.60579225 -404.24236 0 1346900 -404.24236 -404.24236 -0.086780806 -0.43930703 0.26773995 -0.088775335 -404.24236 0 1347000 -404.24236 -404.24236 0.039907492 0.13553726 -0.017159589 0.0013448095 -404.24236 0 1347100 -404.24236 -404.24236 0.00045586447 0.058593582 -0.066885917 0.0096599283 -404.24236 0 1347200 -404.24236 -404.24236 0.00025943447 -0.00084240003 -0.00094718651 0.0025678899 -404.24236 0 1347300 -404.24236 -404.24236 0.011698986 0.0027163876 0.02304048 0.0093400899 -404.24236 0 1347400 -404.24236 -404.24236 -6.3076505e-06 4.5367504e-05 -0.00011426597 4.9975512e-05 -404.24236 0 1347500 -404.24236 -404.24236 -5.5856613e-09 -1.0520965e-08 -2.7838534e-09 -3.4521656e-09 -404.24236 0 1347560 -404.24236 -404.24236 7.7735843e-10 3.3165051e-09 -2.0228098e-09 1.03838e-09 -404.24236 0 Loop time of 24.9572 on 1 procs for 1212 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.235311361 -404.242363215 -404.242363215 Force two-norm initial, final = 1.54474 3.98726e-12 Force max component initial, final = 1.40472 2.8359e-12 Final line search alpha, max atom move = 1 2.8359e-12 Iterations, force evaluations = 1212 2424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.986 | 21.986 | 21.986 | 0.0 | 88.10 Neigh | 0.76566 | 0.76566 | 0.76566 | 0.0 | 3.07 Comm | 0.66492 | 0.66492 | 0.66492 | 0.0 | 2.66 Output | 0.00057292 | 0.00057292 | 0.00057292 | 0.0 | 0.00 Modify | 0.023087 | 0.023087 | 0.023087 | 0.0 | 0.09 Other | | 1.517 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43326 ave 43326 max 43326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43326 Ave neighs/atom = 373.5 Neighbor list builds = 77 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1347560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1347560 -404.28656 -404.28656 -92.606641 3.0750286 161.12802 -442.02297 -404.28656 0 1347600 -404.28706 -404.28706 8.4687941 26.46828 -10.93927 9.8773717 -404.28706 0 1347700 -404.28708 -404.28708 -0.11299441 -0.15923874 -1.3811497 1.2014052 -404.28708 0 1347800 -404.28708 -404.28708 -0.33956854 0.22115004 -0.67209568 -0.56775998 -404.28708 0 1347900 -404.28708 -404.28708 -0.25068177 -0.099324713 -0.034653378 -0.61806721 -404.28708 0 1348000 -404.28708 -404.28708 -0.20603799 -0.075218731 -0.10583955 -0.4370557 -404.28708 0 1348100 -404.28708 -404.28708 -0.00078833895 -0.0071292937 -0.0075593589 0.012323636 -404.28708 0 1348199 -404.28708 -404.28708 -0.006637408 -0.0066670173 -0.0067648731 -0.0064803336 -404.28708 0 Loop time of 13.2264 on 1 procs for 639 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.286564639 -404.287079802 -404.287079802 Force two-norm initial, final = 0.418777 1.0383e-05 Force max component initial, final = 0.377874 5.78213e-06 Final line search alpha, max atom move = 1 5.78213e-06 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.462 | 11.462 | 11.462 | 0.0 | 86.66 Neigh | 0.49148 | 0.49148 | 0.49148 | 0.0 | 3.72 Comm | 0.4524 | 0.4524 | 0.4524 | 0.0 | 3.42 Output | 0.020648 | 0.020648 | 0.020648 | 0.0 | 0.16 Modify | 0.0014777 | 0.0014777 | 0.0014777 | 0.0 | 0.01 Other | | 0.7986 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 Neighbor list builds = 52 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1348199 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1348199 -404.13345 -404.13345 293.62156 -548.00977 -63.571177 1492.4456 -404.13345 0 1348200 -404.134 -404.134 -162.57445 -243.21537 -119.44066 -125.06733 -404.134 0 1348300 -404.13921 -404.13921 5.37957 19.366355 19.853247 -23.080892 -404.13921 0 1348400 -404.13923 -404.13923 -0.90394953 -5.7829175 4.1692277 -1.0981589 -404.13923 0 1348500 -404.13923 -404.13923 0.014202561 0.2179705 1.4280035 -1.6033663 -404.13923 0 1348600 -404.13923 -404.13923 1.1527383 -2.5068366 5.1588117 0.80623992 -404.13923 0 1348700 -404.13923 -404.13923 -0.85070278 -1.8915661 1.9734586 -2.6340008 -404.13923 0 1348800 -404.13923 -404.13923 -0.26686689 1.514712 -2.2678804 -0.047432322 -404.13923 0 1348900 -404.13923 -404.13923 0.33110736 0.094412409 0.02235612 0.87655355 -404.13923 0 1349000 -404.13923 -404.13923 -0.018466797 -0.05901072 0.037664963 -0.034054635 -404.13923 0 1349100 -404.13923 -404.13923 -0.0028931058 -0.008170602 0.0060152322 -0.0065239475 -404.13923 0 1349200 -404.13923 -404.13923 -0.0015366598 -0.00049634153 -0.0016555484 -0.0024580895 -404.13923 0 1349300 -404.13923 -404.13923 7.0127711e-07 -0.00015443063 0.00014845305 8.081409e-06 -404.13923 0 1349400 -404.13923 -404.13923 -5.0384103e-08 -1.091525e-07 2.1487975e-09 -4.4148611e-08 -404.13923 0 1349414 -404.13923 -404.13923 -1.4580101e-09 -1.4195764e-07 1.6014867e-07 -2.2565053e-08 -404.13923 0 Loop time of 25.3968 on 1 procs for 1215 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.133447129 -404.139230551 -404.139230551 Force two-norm initial, final = 1.41932 1.84666e-10 Force max component initial, final = 1.27572 1.36925e-10 Final line search alpha, max atom move = 1 1.36925e-10 Iterations, force evaluations = 1215 2430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.984 | 21.984 | 21.984 | 0.0 | 86.56 Neigh | 0.99984 | 0.99984 | 0.99984 | 0.0 | 3.94 Comm | 0.67917 | 0.67917 | 0.67917 | 0.0 | 2.67 Output | 0.00063586 | 0.00063586 | 0.00063586 | 0.0 | 0.00 Modify | 0.0028465 | 0.0028465 | 0.0028465 | 0.0 | 0.01 Other | | 1.731 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 Neighbor list builds = 123 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1349414 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1349414 -404.00252 -404.00252 263.51469 -509.30628 -38.896532 1338.7469 -404.00252 0 1349500 -404.00712 -404.00712 20.647054 -10.99647 47.513644 25.423988 -404.00712 0 1349600 -404.00713 -404.00713 -0.42143627 -0.95568434 3.1748073 -3.4834317 -404.00713 0 1349700 -404.00714 -404.00714 -1.1594802 -3.9990238 -1.8545106 2.3750938 -404.00714 0 1349800 -404.00714 -404.00714 -0.27834595 0.91370942 -0.44905654 -1.2996907 -404.00714 0 1349900 -404.00714 -404.00714 0.31881443 -0.2207647 0.17091015 1.0062978 -404.00714 0 1350000 -404.00714 -404.00714 -0.036178167 0.0097704996 0.0050142518 -0.12331925 -404.00714 0 1350100 -404.00714 -404.00714 6.6226278e-05 0.00037016924 0.00040135792 -0.00057284832 -404.00714 0 1350200 -404.00714 -404.00714 4.2358154e-08 -8.3153495e-08 2.2374003e-07 -1.3512072e-08 -404.00714 0 1350300 -404.00714 -404.00714 -3.0023124e-09 3.2789028e-09 -8.1784437e-09 -4.1073962e-09 -404.00714 0 1350358 -404.00714 -404.00714 -7.657077e-10 -1.5606062e-09 -3.6717478e-09 2.9352309e-09 -404.00714 0 Loop time of 19.6605 on 1 procs for 944 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.002522409 -404.00713668 -404.00713668 Force two-norm initial, final = 1.27763 4.83641e-12 Force max component initial, final = 1.14468 3.14005e-12 Final line search alpha, max atom move = 1 3.14005e-12 Iterations, force evaluations = 944 1888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.533 | 17.533 | 17.533 | 0.0 | 89.18 Neigh | 0.62778 | 0.62778 | 0.62778 | 0.0 | 3.19 Comm | 0.42357 | 0.42357 | 0.42357 | 0.0 | 2.15 Output | 0.00044966 | 0.00044966 | 0.00044966 | 0.0 | 0.00 Modify | 0.0021486 | 0.0021486 | 0.0021486 | 0.0 | 0.01 Other | | 1.074 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 Neighbor list builds = 84 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1350358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1350358 -403.89161 -403.89161 230.06435 -450.6835 -17.571119 1158.4477 -403.89161 0 1350400 -403.89482 -403.89482 47.319309 26.990677 102.34528 12.621964 -403.89482 0 1350500 -403.89495 -403.89495 3.6186022 -23.209918 12.434135 21.631589 -403.89495 0 1350600 -403.89496 -403.89496 1.3069703 2.7175947 -2.3437814 3.5470975 -403.89496 0 1350700 -403.89496 -403.89496 1.759678 3.0428118 1.7158708 0.52035142 -403.89496 0 1350800 -403.89496 -403.89496 0.0070587896 -0.10309768 0.087073973 0.037200077 -403.89496 0 1350900 -403.89496 -403.89496 0.041178567 0.063548825 0.11318357 -0.053196695 -403.89496 0 1351000 -403.89496 -403.89496 -1.4020182e-05 9.697997e-05 8.0860742e-05 -0.00021990126 -403.89496 0 1351100 -403.89496 -403.89496 -8.4054656e-09 2.3790414e-08 -4.5166937e-08 -3.8398736e-09 -403.89496 0 1351198 -403.89496 -403.89496 -6.9216492e-09 -1.1564635e-08 6.9350887e-10 -9.8938216e-09 -403.89496 0 Loop time of 17.8257 on 1 procs for 840 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.891612149 -403.894961286 -403.894961286 Force two-norm initial, final = 1.10692 1.64195e-11 Force max component initial, final = 0.990771 9.89461e-12 Final line search alpha, max atom move = 1 9.89461e-12 Iterations, force evaluations = 840 1680 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.324 | 15.324 | 15.324 | 0.0 | 85.97 Neigh | 1.0744 | 1.0744 | 1.0744 | 0.0 | 6.03 Comm | 0.492 | 0.492 | 0.492 | 0.0 | 2.76 Output | 0.00038409 | 0.00038409 | 0.00038409 | 0.0 | 0.00 Modify | 0.022316 | 0.022316 | 0.022316 | 0.0 | 0.13 Other | | 0.9127 | | | 5.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 Neighbor list builds = 116 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1351198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1351198 -403.80336 -403.80336 181.08179 -371.28158 -14.981714 929.50866 -403.80336 0 1351200 -403.80359 -403.80359 198.5517 332.03458 231.58668 32.033851 -403.80359 0 1351300 -403.80549 -403.80549 5.0608151 -7.6449216 -5.6523002 28.479667 -403.80549 0 1351400 -403.8055 -403.8055 -2.5336507 -5.0853704 3.0653968 -5.5809786 -403.8055 0 1351500 -403.8055 -403.8055 -0.3650717 -2.2277787 1.085857 0.046706625 -403.8055 0 1351600 -403.8055 -403.8055 -0.18444928 -0.26616345 -0.31296544 0.025781058 -403.8055 0 1351700 -403.8055 -403.8055 0.1116114 0.16326916 0.17872358 -0.0071585327 -403.8055 0 1351800 -403.8055 -403.8055 0.030249119 0.074768826 0.017137501 -0.0011589683 -403.8055 0 1351900 -403.8055 -403.8055 0.033671789 0.020782332 0.049572805 0.030660231 -403.8055 0 1352000 -403.8055 -403.8055 -0.024358812 -0.0043084651 0.067975576 -0.13674355 -403.8055 0 1352029 -403.8055 -403.8055 0.04083827 0.040538224 -0.034678399 0.11665498 -403.8055 0 Loop time of 17.2701 on 1 procs for 831 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.803357265 -403.805500644 -403.805500644 Force two-norm initial, final = 0.890736 0.000128099 Force max component initial, final = 0.795143 9.9784e-05 Final line search alpha, max atom move = 1 9.9784e-05 Iterations, force evaluations = 831 1662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.037 | 15.037 | 15.037 | 0.0 | 87.07 Neigh | 0.66084 | 0.66084 | 0.66084 | 0.0 | 3.83 Comm | 0.271 | 0.271 | 0.271 | 0.0 | 1.57 Output | 0.00044632 | 0.00044632 | 0.00044632 | 0.0 | 0.00 Modify | 0.018232 | 0.018232 | 0.018232 | 0.0 | 0.11 Other | | 1.283 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 Neighbor list builds = 70 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1352029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352029 -403.73937 -403.73937 131.64868 -268.36687 -9.2704997 672.5834 -403.73937 0 1352100 -403.74048 -403.74048 7.4793862 17.839201 -3.3027297 7.9016872 -403.74048 0 1352200 -403.74049 -403.74049 1.3697224 -1.6965733 2.5576828 3.2480579 -403.74049 0 1352300 -403.7405 -403.7405 0.28346387 -2.1837695 -0.0077934258 3.0419545 -403.7405 0 1352400 -403.7405 -403.7405 -1.713117 -1.5481812 -1.1961556 -2.3950143 -403.7405 0 1352500 -403.7405 -403.7405 0.012947546 -0.12702229 -0.042015207 0.20788014 -403.7405 0 1352600 -403.7405 -403.7405 0.20946623 0.29972182 0.12658888 0.20208799 -403.7405 0 1352700 -403.7405 -403.7405 -0.0019136714 0.024936479 0.0061994703 -0.036876964 -403.7405 0 1352800 -403.7405 -403.7405 0.0063015112 0.0028311339 0.010098359 0.0059750412 -403.7405 0 1352900 -403.7405 -403.7405 2.5133054e-06 2.7283388e-06 2.4367395e-06 2.3748379e-06 -403.7405 0 1352954 -403.7405 -403.7405 1.3387203e-08 -5.8490786e-09 1.6895528e-08 2.9115158e-08 -403.7405 0 Loop time of 19.1794 on 1 procs for 925 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.739367279 -403.740495461 -403.740495461 Force two-norm initial, final = 0.644699 5.64598e-11 Force max component initial, final = 0.575461 2.49095e-11 Final line search alpha, max atom move = 1 2.49095e-11 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.826 | 16.826 | 16.826 | 0.0 | 87.73 Neigh | 0.74079 | 0.74079 | 0.74079 | 0.0 | 3.86 Comm | 0.44607 | 0.44607 | 0.44607 | 0.0 | 2.33 Output | 0.00042152 | 0.00042152 | 0.00042152 | 0.0 | 0.00 Modify | 0.018432 | 0.018432 | 0.018432 | 0.0 | 0.10 Other | | 1.148 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 Neighbor list builds = 77 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 : 1352954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1352954 -403.70064 -403.70064 83.08475 -158.55964 -4.6197759 412.43366 -403.70064 0 1353000 -403.70105 -403.70105 3.1715764 -0.82563096 4.0926244 6.2477356 -403.70105 0 1353100 -403.70106 -403.70106 -1.6136329 -1.5322394 1.0774538 -4.3861133 -403.70106 0 1353200 -403.70106 -403.70106 -0.69817081 0.76179469 -0.18739569 -2.6689114 -403.70106 0 1353300 -403.70106 -403.70106 -0.05614899 0.14150068 -0.069365799 -0.24058185 -403.70106 0 1353400 -403.70106 -403.70106 -0.011281526 -0.025442943 -0.011220997 0.0028193625 -403.70106 0 1353500 -403.70106 -403.70106 -2.3185604e-05 0.00010155973 -2.5752805e-05 -0.00014536373 -403.70106 0 1353600 -403.70106 -403.70106 -5.9169141e-07 -4.089437e-06 1.3579489e-06 9.5641386e-07 -403.70106 0 1353700 -403.70106 -403.70106 -1.2439828e-06 8.6603908e-07 -1.5789917e-06 -3.0189957e-06 -403.70106 0 1353800 -403.70106 -403.70106 -1.5310874e-08 -2.5701223e-08 -2.4531345e-08 4.2999452e-09 -403.70106 0 1353848 -403.70106 -403.70106 1.2414116e-09 2.9953614e-10 4.6702011e-09 -1.2455023e-09 -403.70106 0 Loop time of 18.2596 on 1 procs for 894 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.700635738 -403.701060111 -403.701060111 Force two-norm initial, final = 0.393336 4.97118e-12 Force max component initial, final = 0.352923 3.99657e-12 Final line search alpha, max atom move = 1 3.99657e-12 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.293 | 16.293 | 16.293 | 0.0 | 89.23 Neigh | 0.31592 | 0.31592 | 0.31592 | 0.0 | 1.73 Comm | 0.46786 | 0.46786 | 0.46786 | 0.0 | 2.56 Output | 0.00043082 | 0.00043082 | 0.00043082 | 0.0 | 0.00 Modify | 0.018313 | 0.018313 | 0.018313 | 0.0 | 0.10 Other | | 1.164 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1353848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1353848 -403.68792 -403.68792 32.906789 -44.540432 -1.527112 144.78791 -403.68792 0 1353900 -403.68798 -403.68798 -5.1153943 -12.002076 -17.680436 14.33633 -403.68798 0 1354000 -403.68798 -403.68798 -0.24655408 -0.49654853 -0.41442036 0.17130666 -403.68798 0 1354100 -403.68798 -403.68798 -0.60011327 -0.31208073 -0.20710404 -1.281155 -403.68798 0 1354200 -403.68798 -403.68798 -0.32143512 -0.5492805 -0.081386698 -0.33363816 -403.68798 0 1354300 -403.68798 -403.68798 -0.082976078 -0.11325181 -0.013223682 -0.12245274 -403.68798 0 1354400 -403.68798 -403.68798 0.0020372974 0.0060415173 -0.003451505 0.0035218798 -403.68798 0 1354465 -403.68798 -403.68798 -0.00039584034 -0.00085142677 0.00026162024 -0.0005977145 -403.68798 0 Loop time of 12.533 on 1 procs for 617 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.687922735 -403.687982544 -403.687982544 Force two-norm initial, final = 0.135807 1.54903e-06 Force max component initial, final = 0.123907 7.28668e-07 Final line search alpha, max atom move = 1 7.28668e-07 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.195 | 11.195 | 11.195 | 0.0 | 89.32 Neigh | 0.1601 | 0.1601 | 0.1601 | 0.0 | 1.28 Comm | 0.36649 | 0.36649 | 0.36649 | 0.0 | 2.92 Output | 0.0002923 | 0.0002923 | 0.0002923 | 0.0 | 0.00 Modify | 0.0014157 | 0.0014157 | 0.0014157 | 0.0 | 0.01 Other | | 0.8102 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1354465 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1354465 -403.70133 -403.70133 -7.7099746 80.907285 1.4879764 -105.52519 -403.70133 0 1354500 -403.70139 -403.70139 -8.2651839 -7.6487792 -3.2302086 -13.916564 -403.70139 0 1354600 -403.70139 -403.70139 -4.2103773 -2.0451365 -1.8021586 -8.7838367 -403.70139 0 1354700 -403.70139 -403.70139 -1.1509337 -3.7063786 -1.1996808 1.4532583 -403.70139 0 1354800 -403.70139 -403.70139 -1.0033294 -0.043359063 -1.1068135 -1.8598155 -403.70139 0 1354900 -403.70139 -403.70139 0.41456912 0.26752808 0.23441877 0.74176051 -403.70139 0 1355000 -403.70139 -403.70139 0.041958466 0.049749894 0.042243281 0.033882224 -403.70139 0 1355100 -403.70139 -403.70139 0.009653458 0.0071683898 0.0076214908 0.014170494 -403.70139 0 1355200 -403.70139 -403.70139 0.0020571148 0.00050474563 0.00075359515 0.0049130036 -403.70139 0 1355300 -403.70139 -403.70139 1.6950979e-05 2.5385305e-05 1.7201288e-06 2.3747505e-05 -403.70139 0 1355400 -403.70139 -403.70139 5.4731579e-09 -6.3442773e-08 6.299813e-08 1.6864116e-08 -403.70139 0 1355496 -403.70139 -403.70139 -4.755104e-09 -1.934612e-08 8.0402409e-09 -2.9594333e-09 -403.70139 0 Loop time of 20.9806 on 1 procs for 1031 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.701334644 -403.701389866 -403.701389866 Force two-norm initial, final = 0.120862 1.88484e-11 Force max component initial, final = 0.0903092 1.65558e-11 Final line search alpha, max atom move = 1 1.65558e-11 Iterations, force evaluations = 1031 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.65 | 18.65 | 18.65 | 0.0 | 88.89 Neigh | 0.31817 | 0.31817 | 0.31817 | 0.0 | 1.52 Comm | 0.57733 | 0.57733 | 0.57733 | 0.0 | 2.75 Output | 0.041269 | 0.041269 | 0.041269 | 0.0 | 0.20 Modify | 0.022694 | 0.022694 | 0.022694 | 0.0 | 0.11 Other | | 1.371 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43324 ave 43324 max 43324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43324 Ave neighs/atom = 373.483 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 : 1355496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1355496 -403.74088 -403.74088 -91.154341 149.6997 -1.6005021 -421.56222 -403.74088 0 1355500 -403.74109 -403.74109 257.26108 349.57781 332.94686 89.258578 -403.74109 0 1355600 -403.74132 -403.74132 -3.1080031 -7.0715827 0.62994297 -2.8823697 -403.74132 0 1355700 -403.74133 -403.74133 2.0804948 3.4312051 2.2948801 0.51539921 -403.74133 0 1355800 -403.74133 -403.74133 -0.32698948 1.1723445 -1.9579114 -0.19540158 -403.74133 0 1355900 -403.74133 -403.74133 0.12063613 -0.0036642187 0.3274932 0.038079397 -403.74133 0 1356000 -403.74133 -403.74133 -0.065258785 0.055646493 -0.01336403 -0.23805882 -403.74133 0 1356071 -403.74133 -403.74133 0.016262727 0.03258997 0.10341287 -0.087214656 -403.74133 0 Loop time of 12.0305 on 1 procs for 575 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.740884237 -403.741330256 -403.741330256 Force two-norm initial, final = 0.398021 0.000137309 Force max component initial, final = 0.360771 8.84947e-05 Final line search alpha, max atom move = 1 8.84947e-05 Iterations, force evaluations = 575 1150 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.48 | 10.48 | 10.48 | 0.0 | 87.11 Neigh | 0.35785 | 0.35785 | 0.35785 | 0.0 | 2.97 Comm | 0.35425 | 0.35425 | 0.35425 | 0.0 | 2.94 Output | 0.0002892 | 0.0002892 | 0.0002892 | 0.0 | 0.00 Modify | 0.021788 | 0.021788 | 0.021788 | 0.0 | 0.18 Other | | 0.8166 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43340 ave 43340 max 43340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43340 Ave neighs/atom = 373.621 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 : 1356071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356071 -403.80597 -403.80597 -123.1631 265.81257 14.079226 -649.38109 -403.80597 0 1356100 -403.80698 -403.80698 -7.5974836 -28.019253 31.78331 -26.556508 -403.80698 0 1356200 -403.80707 -403.80707 9.7423637 -1.3384744 7.300109 23.265456 -403.80707 0 1356300 -403.80708 -403.80708 2.7256909 1.9595967 5.1942907 1.0231855 -403.80708 0 1356400 -403.80709 -403.80709 -0.24436602 0.092384216 0.59612179 -1.4216041 -403.80709 0 1356500 -403.80709 -403.80709 -0.22839448 -0.17142145 -0.35486433 -0.15889765 -403.80709 0 1356600 -403.80709 -403.80709 -0.026582286 -0.056315485 -0.074515366 0.051083995 -403.80709 0 1356700 -403.80709 -403.80709 0.015862961 0.018268048 0.032172794 -0.0028519586 -403.80709 0 1356800 -403.80709 -403.80709 9.3880125e-07 -0.00028860968 -0.00014311998 0.00043454607 -403.80709 0 1356803 -403.80709 -403.80709 -0.00092596635 -0.00093660034 -0.00094216795 -0.00089913075 -403.80709 0 Loop time of 15.8138 on 1 procs for 732 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.805972976 -403.807086415 -403.807086415 Force two-norm initial, final = 0.625087 1.73849e-06 Force max component initial, final = 0.555688 8.06161e-07 Final line search alpha, max atom move = 1 8.06161e-07 Iterations, force evaluations = 732 1464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.223 | 13.223 | 13.223 | 0.0 | 83.62 Neigh | 1.1578 | 1.1578 | 1.1578 | 0.0 | 7.32 Comm | 0.35791 | 0.35791 | 0.35791 | 0.0 | 2.26 Output | 0.00038099 | 0.00038099 | 0.00038099 | 0.0 | 0.00 Modify | 0.0016909 | 0.0016909 | 0.0016909 | 0.0 | 0.01 Other | | 1.073 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43332 ave 43332 max 43332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43332 Ave neighs/atom = 373.552 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 : 1356803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1356803 -403.8953 -403.8953 -176.0337 360.29097 17.411086 -905.80317 -403.8953 0 1356900 -403.89738 -403.89738 2.095232 9.4241699 15.947153 -19.085627 -403.89738 0 1357000 -403.8974 -403.8974 -5.5617276 -0.61137172 -6.1339441 -9.939867 -403.8974 0 1357100 -403.8974 -403.8974 -0.74887245 -7.2934976 2.948463 2.0984172 -403.8974 0 1357200 -403.8974 -403.8974 -0.84105965 -0.84479149 -1.4994871 -0.17890032 -403.8974 0 1357300 -403.8974 -403.8974 -0.18134199 -0.15134425 -0.11784159 -0.27484013 -403.8974 0 1357400 -403.8974 -403.8974 0.045838289 0.11046316 0.044019861 -0.016968154 -403.8974 0 1357500 -403.8974 -403.8974 0.0069626987 0.0013416826 0.0053295363 0.014216877 -403.8974 0 1357529 -403.8974 -403.8974 -0.00037848274 0.018895586 -0.017080759 -0.0029502756 -403.8974 0 Loop time of 15.2551 on 1 procs for 726 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.895295108 -403.897403902 -403.897403902 Force two-norm initial, final = 0.866922 2.20482e-05 Force max component initial, final = 0.775015 1.61622e-05 Final line search alpha, max atom move = 1 1.61622e-05 Iterations, force evaluations = 726 1452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.383 | 13.383 | 13.383 | 0.0 | 87.73 Neigh | 0.63499 | 0.63499 | 0.63499 | 0.0 | 4.16 Comm | 0.33548 | 0.33548 | 0.33548 | 0.0 | 2.20 Output | 0.00037718 | 0.00037718 | 0.00037718 | 0.0 | 0.00 Modify | 0.0016654 | 0.0016654 | 0.0016654 | 0.0 | 0.01 Other | | 0.8993 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43320 ave 43320 max 43320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43320 Ave neighs/atom = 373.448 Neighbor list builds = 74 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1357529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1357529 -404.00716 -404.00716 -230.46484 410.36814 22.813533 -1124.5762 -404.00716 0 1357600 -404.01039 -404.01039 -19.154341 8.1588699 -45.988043 -19.63385 -404.01039 0 1357700 -404.01045 -404.01045 -0.40403782 3.2335785 -1.0033523 -3.4423397 -404.01045 0 1357800 -404.01045 -404.01045 2.0236592 -0.96947306 -0.62773901 7.6681898 -404.01045 0 1357900 -404.01045 -404.01045 0.32531145 -1.2827209 0.78896595 1.4696893 -404.01045 0 1358000 -404.01045 -404.01045 0.11007648 0.79903956 -0.094151897 -0.37465822 -404.01045 0 1358100 -404.01045 -404.01045 0.23055722 -0.27282047 0.96542125 -0.0009291151 -404.01045 0 1358200 -404.01045 -404.01045 -0.019672566 0.16895787 -0.48017169 0.25219612 -404.01045 0 1358300 -404.01045 -404.01045 0.00090087147 0.0010897262 -0.0035267244 0.0051396127 -404.01045 0 1358347 -404.01045 -404.01045 0.043614276 0.13211337 -0.061651874 0.060381327 -404.01045 0 Loop time of 17.2258 on 1 procs for 818 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.007155591 -404.010453072 -404.010453072 Force two-norm initial, final = 1.06531 0.000136253 Force max component initial, final = 0.962029 0.000112973 Final line search alpha, max atom move = 1 0.000112973 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.813 | 14.813 | 14.813 | 0.0 | 85.99 Neigh | 0.7464 | 0.7464 | 0.7464 | 0.0 | 4.33 Comm | 0.47166 | 0.47166 | 0.47166 | 0.0 | 2.74 Output | 0.00038838 | 0.00038838 | 0.00038838 | 0.0 | 0.00 Modify | 0.022209 | 0.022209 | 0.022209 | 0.0 | 0.13 Other | | 1.173 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43292 ave 43292 max 43292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43292 Ave neighs/atom = 373.207 Neighbor list builds = 92 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1358347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1358347 -404.1388 -404.1388 -265.74944 461.17811 35.38206 -1293.8085 -404.1388 0 1358400 -404.14301 -404.14301 -85.542202 -137.01994 -109.3887 -10.217969 -404.14301 0 1358500 -404.14325 -404.14325 15.905193 -29.780585 -6.0933086 83.589472 -404.14325 0 1358600 -404.1433 -404.1433 0.12836806 -4.6559338 7.5642544 -2.5232164 -404.1433 0 1358700 -404.1433 -404.1433 -2.1370764 -0.95919772 -5.4500335 -0.0019980898 -404.1433 0 1358800 -404.1433 -404.1433 2.0635442 0.36510328 2.3958119 3.4297175 -404.1433 0 1358900 -404.14331 -404.14331 1.2933191 0.28229416 0.91269074 2.6849725 -404.14331 0 1359000 -404.14331 -404.14331 -1.3631462 -0.45172921 -1.8653106 -1.7723989 -404.14331 0 1359100 -404.14331 -404.14331 -0.18331634 -0.056222503 -0.48061272 -0.013113779 -404.14331 0 1359200 -404.14331 -404.14331 -0.00013344563 0.00052745931 0.00019230576 -0.001120102 -404.14331 0 1359300 -404.14331 -404.14331 -1.4114657e-05 -1.2400567e-05 -9.8344918e-06 -2.0108912e-05 -404.14331 0 1359400 -404.14331 -404.14331 2.1891746e-08 2.164093e-08 2.303778e-08 2.0996527e-08 -404.14331 0 1359500 -404.14331 -404.14331 -1.676983e-08 -2.9037416e-08 -1.1505822e-08 -9.7662533e-09 -404.14331 0 1359528 -404.14331 -404.14331 5.788361e-09 2.4038601e-09 4.8864315e-09 1.0074792e-08 -404.14331 0 Loop time of 25.6157 on 1 procs for 1181 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.138802258 -404.143306144 -404.143306144 Force two-norm initial, final = 1.22364 9.98862e-12 Force max component initial, final = 1.10655 8.6177e-12 Final line search alpha, max atom move = 1 8.6177e-12 Iterations, force evaluations = 1181 2362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.465 | 21.465 | 21.465 | 0.0 | 83.80 Neigh | 1.8364 | 1.8364 | 1.8364 | 0.0 | 7.17 Comm | 0.39611 | 0.39611 | 0.39611 | 0.0 | 1.55 Output | 0.00056863 | 0.00056863 | 0.00056863 | 0.0 | 0.00 Modify | 0.039474 | 0.039474 | 0.039474 | 0.0 | 0.15 Other | | 1.878 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43260 ave 43260 max 43260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43260 Ave neighs/atom = 372.931 Neighbor list builds = 222 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 : 1359528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1359528 -404.28646 -404.28646 -280.7582 508.88372 57.647868 -1408.8062 -404.28646 0 1359600 -404.29184 -404.29184 38.077401 46.853171 -6.6836497 74.062683 -404.29184 0 1359700 -404.29202 -404.29202 2.1749677 0.26439167 0.47799695 5.7825145 -404.29202 0 1359800 -404.29203 -404.29203 -0.22679092 2.1466428 0.60767455 -3.4346901 -404.29203 0 1359900 -404.29203 -404.29203 -0.33768635 -0.2882634 -0.26191042 -0.46288524 -404.29203 0 1360000 -404.29203 -404.29203 -0.23599083 -0.34079669 -0.34878451 -0.018391289 -404.29203 0 1360100 -404.29203 -404.29203 -0.21127505 -0.31895101 -0.32654825 0.011674109 -404.29203 0 1360200 -404.29203 -404.29203 -0.1325343 -0.21358929 -0.2187628 0.034749199 -404.29203 0 1360300 -404.29203 -404.29203 0.011158697 0.071001328 0.022351182 -0.059876419 -404.29203 0 1360400 -404.29203 -404.29203 0.0021042202 0.0080761217 -0.0036577803 0.0018943193 -404.29203 0 1360500 -404.29203 -404.29203 1.4488611e-08 2.5501303e-07 -2.2183147e-07 1.028427e-08 -404.29203 0 1360600 -404.29203 -404.29203 1.1713658e-08 1.9342383e-09 1.9431347e-08 1.3775388e-08 -404.29203 0 1360700 -404.29203 -404.29203 -2.6167531e-09 -1.0324009e-09 -4.9489288e-09 -1.8689296e-09 -404.29203 0 1360729 -404.29203 -404.29203 1.4294769e-09 1.0087338e-10 1.7540788e-09 2.4334785e-09 -404.29203 0 Loop time of 25.3898 on 1 procs for 1201 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.286462718 -404.29202824 -404.29202824 Force two-norm initial, final = 1.33622 3.24207e-12 Force max component initial, final = 1.20459 2.08107e-12 Final line search alpha, max atom move = 1 2.08107e-12 Iterations, force evaluations = 1201 2402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.687 | 21.687 | 21.687 | 0.0 | 85.42 Neigh | 1.1767 | 1.1767 | 1.1767 | 0.0 | 4.63 Comm | 0.60516 | 0.60516 | 0.60516 | 0.0 | 2.38 Output | 0.00058317 | 0.00058317 | 0.00058317 | 0.0 | 0.00 Modify | 0.018976 | 0.018976 | 0.018976 | 0.0 | 0.07 Other | | 1.901 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7236 ave 7236 max 7236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43304 ave 43304 max 43304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43304 Ave neighs/atom = 373.31 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 : 1360729 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1360729 -404.44486 -404.44486 -300.30114 496.20565 87.155928 -1484.265 -404.44486 0 1360800 -404.45103 -404.45103 -44.61191 -21.121741 -45.684339 -67.02965 -404.45103 0 1360900 -404.45122 -404.45122 -16.07825 -2.6095063 -27.665873 -17.959371 -404.45122 0 1361000 -404.45123 -404.45123 0.73121544 2.6052049 0.96511632 -1.3766749 -404.45123 0 1361100 -404.45123 -404.45123 -0.16686816 0.95726698 -2.1952437 0.73737225 -404.45123 0 1361200 -404.45123 -404.45123 -0.65524557 -1.0446875 -0.7555148 -0.16553441 -404.45123 0 1361300 -404.45123 -404.45123 -0.22340206 -0.28581221 0.1903337 -0.57472767 -404.45123 0 1361400 -404.45123 -404.45123 0.059241499 0.069094785 0.06991657 0.038713141 -404.45123 0 1361473 -404.45123 -404.45123 0.0036800824 0.031375324 0.0026747049 -0.023009782 -404.45123 0 Loop time of 16.5171 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 = energy tolerance Energy initial, next-to-last, final = -404.444857615 -404.451226984 -404.451226984 Force two-norm initial, final = 1.39871 3.82594e-05 Force max component initial, final = 1.26873 2.6804e-05 Final line search alpha, max atom move = 1 2.6804e-05 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.347 | 13.347 | 13.347 | 0.0 | 80.81 Neigh | 1.3542 | 1.3542 | 1.3542 | 0.0 | 8.20 Comm | 0.44904 | 0.44904 | 0.44904 | 0.0 | 2.72 Output | 0.00037479 | 0.00037479 | 0.00037479 | 0.0 | 0.00 Modify | 0.083136 | 0.083136 | 0.083136 | 0.0 | 0.50 Other | | 1.283 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43344 ave 43344 max 43344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43344 Ave neighs/atom = 373.655 Neighbor list builds = 170 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 : 1361473 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1361473 -404.60775 -404.60775 -308.77011 468.12777 115.51787 -1509.956 -404.60775 0 1361500 -404.61339 -404.61339 -232.93511 -327.06062 -108.14248 -263.60222 -404.61339 0 1361600 -404.6143 -404.6143 -21.824244 -67.909983 -27.514799 29.952048 -404.6143 0 1361700 -404.61439 -404.61439 -4.5666741 -3.3104952 -11.165655 0.77612802 -404.61439 0 1361800 -404.61439 -404.61439 2.4995305 2.1354763 1.1937087 4.1694064 -404.61439 0 1361900 -404.61439 -404.61439 0.49347595 0.41940519 0.49383812 0.56718454 -404.61439 0 1362000 -404.61439 -404.61439 0.24212838 -0.047431756 -0.15056891 0.92438579 -404.61439 0 1362100 -404.61439 -404.61439 0.22221252 -0.010403024 -0.031244684 0.70828526 -404.61439 0 1362200 -404.61439 -404.61439 0.040799865 -0.11826225 0.16310365 0.0775582 -404.61439 0 1362300 -404.61439 -404.61439 -0.0022840655 -0.00093914225 0.01637276 -0.022285815 -404.61439 0 1362315 -404.61439 -404.61439 -0.012231292 -0.019378934 -0.017852547 0.00053760408 -404.61439 0 Loop time of 18.4217 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 = -404.60774821 -404.614389042 -404.614389042 Force two-norm initial, final = 1.41468 3.16788e-05 Force max component initial, final = 1.29028 1.65505e-05 Final line search alpha, max atom move = 1 1.65505e-05 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.641 | 15.641 | 15.641 | 0.0 | 84.90 Neigh | 1.2704 | 1.2704 | 1.2704 | 0.0 | 6.90 Comm | 0.47624 | 0.47624 | 0.47624 | 0.0 | 2.59 Output | 0.00044799 | 0.00044799 | 0.00044799 | 0.0 | 0.00 Modify | 0.022346 | 0.022346 | 0.022346 | 0.0 | 0.12 Other | | 1.012 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43368 ave 43368 max 43368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43368 Ave neighs/atom = 373.862 Neighbor list builds = 157 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 : 1362315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1362315 -404.76646 -404.76646 -294.7507 390.13659 166.06457 -1440.4532 -404.76646 0 1362400 -404.7725 -404.7725 -29.002777 -101.6174 -11.481557 26.090627 -404.7725 0 1362500 -404.77267 -404.77267 -24.485316 -32.602049 -23.200606 -17.653292 -404.77267 0 1362600 -404.77268 -404.77268 0.16761643 1.6965923 2.1150817 -3.3088248 -404.77268 0 1362700 -404.77268 -404.77268 1.409665 -1.062061 -1.3651991 6.6562551 -404.77268 0 1362800 -404.77268 -404.77268 -0.01844822 -0.24398532 -0.17818613 0.3668268 -404.77268 0 1362900 -404.77268 -404.77268 -0.17268695 0.25770977 -0.2492739 -0.52649671 -404.77268 0 1363000 -404.77268 -404.77268 0.19990587 0.32216292 0.19229625 0.085258441 -404.77268 0 1363077 -404.77268 -404.77268 -0.0084385734 -0.012238928 0.0015053212 -0.014582113 -404.77268 0 Loop time of 16.5807 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 = -404.766460318 -404.772678657 -404.772678657 Force two-norm initial, final = 1.34196 2.26201e-05 Force max component initial, final = 1.23053 1.24598e-05 Final line search alpha, max atom move = 1 1.24598e-05 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.084 | 14.084 | 14.084 | 0.0 | 84.94 Neigh | 1.1617 | 1.1617 | 1.1617 | 0.0 | 7.01 Comm | 0.37706 | 0.37706 | 0.37706 | 0.0 | 2.27 Output | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.00 Modify | 0.0018179 | 0.0018179 | 0.0018179 | 0.0 | 0.01 Other | | 0.9556 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43392 ave 43392 max 43392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43392 Ave neighs/atom = 374.069 Neighbor list builds = 136 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 : 1363077 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1363077 -404.91132 -404.91132 -273.00711 260.44328 209.42739 -1288.892 -404.91132 0 1363100 -404.91575 -404.91575 -71.690445 142.42916 -82.885146 -274.61535 -404.91575 0 1363200 -404.91643 -404.91643 16.736062 37.72105 -3.6354215 16.122558 -404.91643 0 1363300 -404.91645 -404.91645 3.0354566 2.0846434 -4.6051314 11.626858 -404.91645 0 1363400 -404.91646 -404.91646 0.061406389 5.4294591 1.9755575 -7.2207974 -404.91646 0 1363500 -404.91646 -404.91646 -0.83665518 0.41344669 -1.1978279 -1.7255843 -404.91646 0 1363600 -404.91646 -404.91646 -0.19070834 -0.85192384 -0.47292467 0.75272349 -404.91646 0 1363700 -404.91646 -404.91646 -0.14847928 -0.09853956 -0.17712346 -0.16977481 -404.91646 0 1363800 -404.91646 -404.91646 0.011395337 0.012508559 0.0034550405 0.018222412 -404.91646 0 1363900 -404.91646 -404.91646 0.0069507311 -0.0010875701 0.0015285476 0.020411216 -404.91646 0 1364000 -404.91646 -404.91646 -0.00074392128 0.002573082 0.0036884244 -0.0084932702 -404.91646 0 1364100 -404.91646 -404.91646 0.0014621546 0.0027168001 0.0028399088 -0.0011702451 -404.91646 0 1364200 -404.91646 -404.91646 2.1649232e-07 2.2115983e-07 2.2079423e-07 2.0752291e-07 -404.91646 0 1364300 -404.91646 -404.91646 8.1232305e-09 -3.6985856e-10 1.6722399e-08 8.0171511e-09 -404.91646 0 1364373 -404.91646 -404.91646 -1.3999168e-09 -5.0568129e-09 -9.7424092e-10 1.8313034e-09 -404.91646 0 Loop time of 27.1014 on 1 procs for 1296 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.911321585 -404.916456388 -404.916456388 Force two-norm initial, final = 1.19218 6.96273e-12 Force max component initial, final = 1.10077 4.31696e-12 Final line search alpha, max atom move = 1 4.31696e-12 Iterations, force evaluations = 1296 2592 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.233 | 24.233 | 24.233 | 0.0 | 89.42 Neigh | 0.75816 | 0.75816 | 0.75816 | 0.0 | 2.80 Comm | 0.57609 | 0.57609 | 0.57609 | 0.0 | 2.13 Output | 0.00060701 | 0.00060701 | 0.00060701 | 0.0 | 0.00 Modify | 0.023455 | 0.023455 | 0.023455 | 0.0 | 0.09 Other | | 1.51 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43408 ave 43408 max 43408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43408 Ave neighs/atom = 374.207 Neighbor list builds = 104 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1364373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1364373 -405.03276 -405.03276 -232.58015 112.09102 266.41063 -1076.2421 -405.03276 0 1364400 -405.03593 -405.03593 -43.526695 -95.295083 -42.807786 7.5227842 -405.03593 0 1364500 -405.03636 -405.03636 -5.9293458 -3.8154965 -9.9271526 -4.0453884 -405.03636 0 1364600 -405.03636 -405.03636 8.3287545 5.592268 10.216552 9.1774434 -405.03636 0 1364700 -405.03637 -405.03637 -0.45566105 1.3637295 -2.123523 -0.60718966 -405.03637 0 1364800 -405.03637 -405.03637 -1.1999166 -0.91424695 -1.6016772 -1.0838256 -405.03637 0 1364900 -405.03637 -405.03637 -0.32567198 0.074014239 0.25571723 -1.3067474 -405.03637 0 1365000 -405.03637 -405.03637 -0.12748416 -0.075220544 -0.15476802 -0.15246391 -405.03637 0 1365100 -405.03637 -405.03637 -0.00068228169 -0.0006556645 -0.000757718 -0.00063346258 -405.03637 0 1365200 -405.03637 -405.03637 -1.8900942e-08 1.2178258e-07 2.8995814e-07 -4.6844354e-07 -405.03637 0 1365300 -405.03637 -405.03637 -2.7200528e-08 -7.3809323e-08 4.3381835e-08 -5.1174095e-08 -405.03637 0 1365400 -405.03637 -405.03637 -2.4671783e-09 -2.1904492e-09 -1.7574514e-08 1.2363428e-08 -405.03637 0 1365441 -405.03637 -405.03637 1.9030878e-09 7.5755729e-09 2.6016035e-09 -4.4679131e-09 -405.03637 0 Loop time of 22.4202 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 = energy tolerance Energy initial, next-to-last, final = -405.032759004 -405.036366649 -405.036366649 Force two-norm initial, final = 0.997312 8.03119e-12 Force max component initial, final = 0.918948 6.46645e-12 Final line search alpha, max atom move = 1 6.46645e-12 Iterations, force evaluations = 1068 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.824 | 19.824 | 19.824 | 0.0 | 88.42 Neigh | 0.88149 | 0.88149 | 0.88149 | 0.0 | 3.93 Comm | 0.46658 | 0.46658 | 0.46658 | 0.0 | 2.08 Output | 0.00054789 | 0.00054789 | 0.00054789 | 0.0 | 0.00 Modify | 0.022907 | 0.022907 | 0.022907 | 0.0 | 0.10 Other | | 1.225 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43412 ave 43412 max 43412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43412 Ave neighs/atom = 374.241 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 : 1365441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1365441 -405.12221 -405.12221 -171.60106 -62.595741 330.96346 -783.1709 -405.12221 0 1365500 -405.12408 -405.12408 -15.041974 13.190894 -14.70997 -43.606846 -405.12408 0 1365600 -405.12417 -405.12417 -8.6378223 -5.1383345 -12.060141 -8.7149917 -405.12417 0 1365700 -405.12417 -405.12417 0.050827291 0.91147203 0.83630107 -1.5952912 -405.12417 0 1365800 -405.12417 -405.12417 0.095000015 0.2395753 0.39143903 -0.34601428 -405.12417 0 1365900 -405.12417 -405.12417 -1.5279452 -2.2127935 -0.95592814 -1.4151139 -405.12417 0 1366000 -405.12417 -405.12417 0.16943479 0.085105974 0.35471181 0.068486592 -405.12417 0 1366100 -405.12417 -405.12417 -0.07372494 -0.11051415 -0.062221001 -0.048439666 -405.12417 0 1366200 -405.12417 -405.12417 -0.0043373009 -0.0092953499 0.00052126597 -0.0042378187 -405.12417 0 1366300 -405.12417 -405.12417 4.7170645e-08 6.392606e-08 1.1863929e-07 -4.105342e-08 -405.12417 0 1366400 -405.12417 -405.12417 3.4807098e-08 4.0904812e-08 8.5943999e-08 -2.2427518e-08 -405.12417 0 1366500 -405.12417 -405.12417 -1.2262563e-09 -2.8472319e-09 -9.1024659e-11 -7.4051239e-10 -405.12417 0 1366505 -405.12417 -405.12417 -4.970072e-10 2.2840373e-09 4.8771821e-09 -8.652241e-09 -405.12417 0 Loop time of 22.2926 on 1 procs for 1064 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.122214119 -405.124171387 -405.124171387 Force two-norm initial, final = 0.760225 8.92286e-12 Force max component initial, final = 0.668578 7.38732e-12 Final line search alpha, max atom move = 1 7.38732e-12 Iterations, force evaluations = 1064 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.49 | 19.49 | 19.49 | 0.0 | 87.43 Neigh | 0.8508 | 0.8508 | 0.8508 | 0.0 | 3.82 Comm | 0.49447 | 0.49447 | 0.49447 | 0.0 | 2.22 Output | 0.00054026 | 0.00054026 | 0.00054026 | 0.0 | 0.00 Modify | 0.0024941 | 0.0024941 | 0.0024941 | 0.0 | 0.01 Other | | 1.454 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43400 ave 43400 max 43400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43400 Ave neighs/atom = 374.138 Neighbor list builds = 92 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1366505 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1366505 -405.17412 -405.17412 -92.061542 -245.91779 394.07886 -424.34569 -405.17412 0 1366600 -405.17479 -405.17479 -0.3296576 19.517026 1.908901 -22.4149 -405.17479 0 1366700 -405.17479 -405.17479 1.2991692 3.4649095 1.8139231 -1.381325 -405.17479 0 1366800 -405.17479 -405.17479 3.3104259 4.3361473 3.0155212 2.5796093 -405.17479 0 1366900 -405.1748 -405.1748 -0.18110079 -0.34943286 0.016787245 -0.21065675 -405.1748 0 1367000 -405.1748 -405.1748 -0.038801495 -0.057723334 -0.27568083 0.21699968 -405.1748 0 1367037 -405.1748 -405.1748 -0.012789274 -0.0048287891 0.021574234 -0.055113265 -405.1748 0 Loop time of 11.6931 on 1 procs for 532 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.174116602 -405.174795257 -405.174795257 Force two-norm initial, final = 0.551962 6.31543e-05 Force max component initial, final = 0.362206 4.70463e-05 Final line search alpha, max atom move = 1 4.70463e-05 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8743 | 9.8743 | 9.8743 | 0.0 | 84.45 Neigh | 0.8018 | 0.8018 | 0.8018 | 0.0 | 6.86 Comm | 0.34279 | 0.34279 | 0.34279 | 0.0 | 2.93 Output | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.00 Modify | 0.0011895 | 0.0011895 | 0.0011895 | 0.0 | 0.01 Other | | 0.6728 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43410 ave 43410 max 43410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43410 Ave neighs/atom = 374.224 Neighbor list builds = 102 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1367037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367037 -405.18711 -405.18711 -30.813497 -408.96915 439.85567 -123.32701 -405.18711 0 1367100 -405.18725 -405.18725 -0.33214744 10.08864 -5.8628008 -5.2222819 -405.18725 0 1367200 -405.18726 -405.18726 1.4093328 3.4259484 0.15046899 0.65158106 -405.18726 0 1367300 -405.18726 -405.18726 0.61141839 1.5997065 0.79596954 -0.56142086 -405.18726 0 1367400 -405.18726 -405.18726 0.0028643417 0.014291205 -0.011394252 0.0056960715 -405.18726 0 1367500 -405.18726 -405.18726 0.00315541 0.0084047657 -0.00038191822 0.0014433823 -405.18726 0 1367600 -405.18726 -405.18726 -3.7920874e-06 2.2301111e-05 -2.0597496e-06 -3.1617624e-05 -405.18726 0 1367700 -405.18726 -405.18726 -3.831e-06 -4.1906792e-06 -3.7615059e-06 -3.5408148e-06 -405.18726 0 1367800 -405.18726 -405.18726 -6.7213246e-09 1.7214789e-07 -2.4398692e-07 5.1675062e-08 -405.18726 0 1367872 -405.18726 -405.18726 -1.4833875e-08 -5.5160016e-09 -3.1767351e-08 -7.2182737e-09 -405.18726 0 Loop time of 17.0845 on 1 procs for 835 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.18710863 -405.187255987 -405.187255987 Force two-norm initial, final = 0.524824 2.91653e-11 Force max component initial, final = 0.375418 2.71062e-11 Final line search alpha, max atom move = 1 2.71062e-11 Iterations, force evaluations = 835 1670 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.759 | 15.759 | 15.759 | 0.0 | 92.24 Neigh | 0.20522 | 0.20522 | 0.20522 | 0.0 | 1.20 Comm | 0.26115 | 0.26115 | 0.26115 | 0.0 | 1.53 Output | 0.00040269 | 0.00040269 | 0.00040269 | 0.0 | 0.00 Modify | 0.0020006 | 0.0020006 | 0.0020006 | 0.0 | 0.01 Other | | 0.8565 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43403 ave 43403 max 43403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43403 Ave neighs/atom = 374.164 Neighbor list builds = 24 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1367872 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1367872 -405.16517 -405.16517 51.713669 -519.10037 468.08091 206.16047 -405.16517 0 1367900 -405.16542 -405.16542 -1.9750954 12.825566 -45.682866 26.932014 -405.16542 0 1368000 -405.16544 -405.16544 0.71268562 -2.6134308 -0.40767696 5.1591647 -405.16544 0 1368100 -405.16544 -405.16544 1.5521582 1.9392795 1.2505478 1.4666472 -405.16544 0 1368200 -405.16544 -405.16544 1.7900133 3.1555534 1.66039 0.55409656 -405.16544 0 1368300 -405.16544 -405.16544 -0.065735843 -0.04403422 -0.087194595 -0.065978712 -405.16544 0 1368400 -405.16544 -405.16544 -0.0099555578 -0.0012672813 0.11147858 -0.14007797 -405.16544 0 1368500 -405.16544 -405.16544 0.005352361 0.0063463893 -0.0052143464 0.01492504 -405.16544 0 1368600 -405.16544 -405.16544 0.00076737918 0.00079076194 0.001063873 0.00044750257 -405.16544 0 1368675 -405.16544 -405.16544 -1.4533998e-08 -1.6217779e-08 -2.6413155e-08 -9.7106089e-10 -405.16544 0 Loop time of 16.4515 on 1 procs for 803 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.165166966 -405.165438256 -405.165438256 Force two-norm initial, final = 0.625132 8.73365e-11 Force max component initial, final = 0.443041 2.25381e-11 Final line search alpha, max atom move = 1 2.25381e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.724 | 14.724 | 14.724 | 0.0 | 89.50 Neigh | 0.24464 | 0.24464 | 0.24464 | 0.0 | 1.49 Comm | 0.38195 | 0.38195 | 0.38195 | 0.0 | 2.32 Output | 0.00042462 | 0.00042462 | 0.00042462 | 0.0 | 0.00 Modify | 0.022269 | 0.022269 | 0.022269 | 0.0 | 0.14 Other | | 1.078 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43399 ave 43399 max 43399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43399 Ave neighs/atom = 374.129 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 : 1368675 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1368675 -405.11579 -405.11579 103.37672 -614.45285 473.08901 451.494 -405.11579 0 1368700 -405.11655 -405.11655 8.1241722 -19.534129 7.9197899 35.986856 -405.11655 0 1368800 -405.11662 -405.11662 -3.397793 -9.1850049 -14.515545 13.50717 -405.11662 0 1368900 -405.11663 -405.11663 2.4784365 2.9001544 3.3831086 1.1520464 -405.11663 0 1369000 -405.11663 -405.11663 2.6431989 2.474622 3.8304747 1.6245001 -405.11663 0 1369100 -405.11663 -405.11663 0.20544731 0.36885564 -0.11032004 0.35780631 -405.11663 0 1369200 -405.11663 -405.11663 0.00091385344 0.17511199 0.011145297 -0.18351573 -405.11663 0 1369300 -405.11663 -405.11663 -0.0097251043 0.0028023925 -0.011164597 -0.020813108 -405.11663 0 1369342 -405.11663 -405.11663 0.0095263537 0.0021603716 0.013814507 0.012604182 -405.11663 0 Loop time of 15.0674 on 1 procs for 667 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.115788254 -405.116629446 -405.116629446 Force two-norm initial, final = 0.776718 1.69692e-05 Force max component initial, final = 0.524442 1.17882e-05 Final line search alpha, max atom move = 1 1.17882e-05 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.207 | 12.207 | 12.207 | 0.0 | 81.01 Neigh | 1.5719 | 1.5719 | 1.5719 | 0.0 | 10.43 Comm | 0.37552 | 0.37552 | 0.37552 | 0.0 | 2.49 Output | 0.00033188 | 0.00033188 | 0.00033188 | 0.0 | 0.00 Modify | 0.0015604 | 0.0015604 | 0.0015604 | 0.0 | 0.01 Other | | 0.9113 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 Neighbor list builds = 190 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1369342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1369342 -405.04847 -405.04847 126.57192 -688.61021 456.47254 611.85341 -405.04847 0 1369400 -405.04975 -405.04975 7.5169647 -7.904323 10.929369 19.525848 -405.04975 0 1369500 -405.04978 -405.04978 -1.3929219 -0.91771289 1.2654098 -4.5264625 -405.04978 0 1369600 -405.04978 -405.04978 1.128541 -0.29512526 1.0490136 2.6317348 -405.04978 0 1369700 -405.04978 -405.04978 0.26469114 0.22350747 0.70599638 -0.13543043 -405.04978 0 1369800 -405.04978 -405.04978 0.012027877 0.0061075643 0.22475345 -0.19477738 -405.04978 0 1369900 -405.04978 -405.04978 0.027111443 0.0073292538 0.0066974153 0.067307659 -405.04978 0 1370000 -405.04978 -405.04978 -0.0096031591 0.010023313 -0.034657009 -0.0041757815 -405.04978 0 1370100 -405.04978 -405.04978 0.0035519549 0.0039832718 0.0040338789 0.0026387142 -405.04978 0 1370130 -405.04978 -405.04978 5.4286036e-06 0.00010984257 7.1293705e-05 -0.00016485046 -405.04978 0 Loop time of 16.5035 on 1 procs for 788 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.048466029 -405.04978389 -405.04978389 Force two-norm initial, final = 0.894803 4.75741e-07 Force max component initial, final = 0.587849 1.40712e-07 Final line search alpha, max atom move = 1 1.40712e-07 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.312 | 14.312 | 14.312 | 0.0 | 86.72 Neigh | 0.57806 | 0.57806 | 0.57806 | 0.0 | 3.50 Comm | 0.42612 | 0.42612 | 0.42612 | 0.0 | 2.58 Output | 0.0003829 | 0.0003829 | 0.0003829 | 0.0 | 0.00 Modify | 0.0017858 | 0.0017858 | 0.0017858 | 0.0 | 0.01 Other | | 1.185 | | | 7.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43390 ave 43390 max 43390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43390 Ave neighs/atom = 374.052 Neighbor list builds = 80 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1370130 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370130 -404.97259 -404.97259 148.11517 -669.78687 435.90604 678.22635 -404.97259 0 1370200 -404.97413 -404.97413 5.7867624 -18.818938 43.203416 -7.0241911 -404.97413 0 1370300 -404.97418 -404.97418 0.70965482 2.3828979 -1.7084261 1.4544926 -404.97418 0 1370400 -404.97418 -404.97418 -1.692179 -1.7887199 -3.0562025 -0.23161461 -404.97418 0 1370500 -404.97418 -404.97418 -0.35723217 -0.52247366 -0.5435469 -0.0056759533 -404.97418 0 1370600 -404.97418 -404.97418 -0.083885384 -0.077963516 -0.11826745 -0.055425181 -404.97418 0 1370700 -404.97418 -404.97418 0.018962536 -0.018351264 0.0479353 0.027303572 -404.97418 0 1370800 -404.97418 -404.97418 -0.00049728807 -0.00061280097 -0.00086063874 -1.8424507e-05 -404.97418 0 1370900 -404.97418 -404.97418 1.1669104e-08 6.7594527e-07 -5.6869243e-07 -7.224553e-08 -404.97418 0 1370931 -404.97418 -404.97418 -1.5597057e-08 -2.4146044e-08 -8.8934857e-09 -1.3751643e-08 -404.97418 0 Loop time of 16.6908 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 = -404.972592861 -404.974178515 -404.974178515 Force two-norm initial, final = 0.916168 2.65357e-11 Force max component initial, final = 0.579046 2.06245e-11 Final line search alpha, max atom move = 1 2.06245e-11 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.519 | 14.519 | 14.519 | 0.0 | 86.99 Neigh | 0.69339 | 0.69339 | 0.69339 | 0.0 | 4.15 Comm | 0.40221 | 0.40221 | 0.40221 | 0.0 | 2.41 Output | 0.0004108 | 0.0004108 | 0.0004108 | 0.0 | 0.00 Modify | 0.001806 | 0.001806 | 0.001806 | 0.0 | 0.01 Other | | 1.074 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43386 ave 43386 max 43386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43386 Ave neighs/atom = 374.017 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1370931 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1370931 -404.89698 -404.89698 152.46227 -625.7067 373.29982 709.79368 -404.89698 0 1371000 -404.8985 -404.8985 -5.5469555 -4.9544301 -36.151671 24.465235 -404.8985 0 1371100 -404.89854 -404.89854 -3.4730733 1.6315317 -6.7034364 -5.3473153 -404.89854 0 1371200 -404.89854 -404.89854 -2.3321298 -0.89465908 -1.2235446 -4.8781856 -404.89854 0 1371300 -404.89854 -404.89854 0.1204236 0.12416283 0.33065604 -0.093548077 -404.89854 0 1371400 -404.89854 -404.89854 -0.0067295455 -0.32014784 -0.037849001 0.3378082 -404.89854 0 1371500 -404.89854 -404.89854 -0.037449855 -0.029838539 -0.033981398 -0.048529628 -404.89854 0 1371600 -404.89854 -404.89854 0.024824637 0.049295087 -0.023857147 0.049035971 -404.89854 0 1371700 -404.89854 -404.89854 -0.00022894652 -0.00027128112 -0.00018927502 -0.00022628341 -404.89854 0 1371800 -404.89854 -404.89854 -5.2860743e-07 -2.7581556e-07 -3.9788229e-07 -9.1212444e-07 -404.89854 0 1371853 -404.89854 -404.89854 -2.1265314e-08 1.4779711e-07 4.5667497e-07 -6.6826802e-07 -404.89854 0 Loop time of 19.297 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 = -404.896983107 -404.898542157 -404.898542157 Force two-norm initial, final = 0.890549 7.06629e-10 Force max component initial, final = 0.606069 5.70547e-10 Final line search alpha, max atom move = 1 5.70547e-10 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.792 | 16.792 | 16.792 | 0.0 | 87.02 Neigh | 0.84284 | 0.84284 | 0.84284 | 0.0 | 4.37 Comm | 0.3948 | 0.3948 | 0.3948 | 0.0 | 2.05 Output | 0.00044107 | 0.00044107 | 0.00044107 | 0.0 | 0.00 Modify | 0.0021243 | 0.0021243 | 0.0021243 | 0.0 | 0.01 Other | | 1.265 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 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 : 1371853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1371853 -404.82878 -404.82878 127.18513 -546.11334 298.22187 629.44688 -404.82878 0 1371900 -404.82995 -404.82995 47.963106 -22.178647 102.99684 63.071127 -404.82995 0 1372000 -404.83001 -404.83001 -5.9241989 2.7055363 -19.167333 -1.3107999 -404.83001 0 1372100 -404.83001 -404.83001 1.8744285 2.7019738 1.9179337 1.0033781 -404.83001 0 1372200 -404.83001 -404.83001 -0.76818089 0.80111902 -2.2595056 -0.84615609 -404.83001 0 1372300 -404.83001 -404.83001 -0.013626873 -0.096909607 0.078858878 -0.022829889 -404.83001 0 1372400 -404.83001 -404.83001 0.031446688 0.027056289 0.12301331 -0.055729531 -404.83001 0 1372500 -404.83001 -404.83001 -0.0050416728 -0.0047392962 0.0059038694 -0.016289592 -404.83001 0 1372542 -404.83001 -404.83001 -0.026396146 -0.0072596464 -0.033368081 -0.038560711 -404.83001 0 Loop time of 14.3419 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 = -404.828779024 -404.830013128 -404.830013128 Force two-norm initial, final = 0.776345 4.44283e-05 Force max component initial, final = 0.537528 3.29263e-05 Final line search alpha, max atom move = 1 3.29263e-05 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.654 | 12.654 | 12.654 | 0.0 | 88.23 Neigh | 0.59802 | 0.59802 | 0.59802 | 0.0 | 4.17 Comm | 0.37238 | 0.37238 | 0.37238 | 0.0 | 2.60 Output | 0.00033808 | 0.00033808 | 0.00033808 | 0.0 | 0.00 Modify | 0.0015509 | 0.0015509 | 0.0015509 | 0.0 | 0.01 Other | | 0.7158 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43390 ave 43390 max 43390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43390 Ave neighs/atom = 374.052 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 : 1372542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1372542 -404.77328 -404.77328 115.61493 -416.01451 230.28233 532.57697 -404.77328 0 1372600 -404.77408 -404.77408 3.8177282 0.32677491 0.61299567 10.513414 -404.77408 0 1372700 -404.77411 -404.77411 11.133691 12.217099 -0.29069537 21.474671 -404.77411 0 1372800 -404.77411 -404.77411 -0.4277374 -0.7693257 -0.6950341 0.18114761 -404.77411 0 1372900 -404.77411 -404.77411 0.28984775 0.70631512 0.53716714 -0.37393901 -404.77411 0 1373000 -404.77411 -404.77411 0.098316936 0.11104059 0.024571421 0.1593388 -404.77411 0 1373100 -404.77411 -404.77411 0.035557291 0.031678534 0.043760425 0.031232915 -404.77411 0 1373200 -404.77411 -404.77411 0.013208964 0.011067269 -0.0024132205 0.030972845 -404.77411 0 1373300 -404.77411 -404.77411 0.0055912346 0.0037104004 -0.0008563062 0.01391961 -404.77411 0 1373400 -404.77411 -404.77411 0.00053188667 -0.0042126468 -0.0040859042 0.009894211 -404.77411 0 1373500 -404.77411 -404.77411 0.0037671236 -0.0030195069 0.003960791 0.010360087 -404.77411 0 1373600 -404.77411 -404.77411 -0.0010948704 -0.0012784194 -0.0011832794 -0.0008229123 -404.77411 0 1373700 -404.77411 -404.77411 -6.9374354e-08 8.3379419e-07 -9.9338914e-07 -4.8528117e-08 -404.77411 0 1373800 -404.77411 -404.77411 3.7826317e-10 6.2275541e-09 -1.0026162e-08 4.9333976e-09 -404.77411 0 1373900 -404.77411 -404.77411 3.8760732e-10 2.0610785e-09 9.4649509e-10 -1.8447516e-09 -404.77411 0 1373906 -404.77411 -404.77411 7.6741432e-09 3.4690785e-09 6.4515994e-10 1.8908191e-08 -404.77411 0 Loop time of 28.1062 on 1 procs for 1364 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.773275399 -404.774109817 -404.774109817 Force two-norm initial, final = 0.626741 1.6858e-11 Force max component initial, final = 0.454852 1.61474e-11 Final line search alpha, max atom move = 1 1.61474e-11 Iterations, force evaluations = 1364 2728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.037 | 25.037 | 25.037 | 0.0 | 89.08 Neigh | 0.68789 | 0.68789 | 0.68789 | 0.0 | 2.45 Comm | 0.62494 | 0.62494 | 0.62494 | 0.0 | 2.22 Output | 0.00066185 | 0.00066185 | 0.00066185 | 0.0 | 0.00 Modify | 0.0030177 | 0.0030177 | 0.0030177 | 0.0 | 0.01 Other | | 1.753 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43390 ave 43390 max 43390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43390 Ave neighs/atom = 374.052 Neighbor list builds = 86 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1373906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1373906 -404.73428 -404.73428 74.923344 -289.69149 151.02416 363.43735 -404.73428 0 1374000 -404.73468 -404.73468 -0.064845623 0.30318493 9.7802997 -10.278022 -404.73468 0 1374100 -404.73468 -404.73468 -0.8670821 -1.0340162 -1.5358983 -0.031331801 -404.73468 0 1374200 -404.73468 -404.73468 -0.53761996 0.39488444 -1.9576138 -0.050130521 -404.73468 0 1374300 -404.73468 -404.73468 0.14084528 0.46758533 0.0075382961 -0.052587796 -404.73468 0 1374390 -404.73468 -404.73468 -0.045264505 -0.02724108 -0.14766144 0.039109009 -404.73468 0 Loop time of 10.0168 on 1 procs for 484 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.73428268 -404.734683622 -404.734683622 Force two-norm initial, final = 0.429512 0.000155135 Force max component initial, final = 0.310427 0.000126123 Final line search alpha, max atom move = 1 0.000126123 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7548 | 8.7548 | 8.7548 | 0.0 | 87.40 Neigh | 0.35222 | 0.35222 | 0.35222 | 0.0 | 3.52 Comm | 0.14877 | 0.14877 | 0.14877 | 0.0 | 1.49 Output | 0.00021815 | 0.00021815 | 0.00021815 | 0.0 | 0.00 Modify | 0.017351 | 0.017351 | 0.017351 | 0.0 | 0.17 Other | | 0.7434 | | | 7.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43390 ave 43390 max 43390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43390 Ave neighs/atom = 374.052 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1374390 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1374390 -404.71414 -404.71414 50.766745 -130.68526 80.74121 202.24429 -404.71414 0 1374400 -404.71423 -404.71423 -5.6191395 -9.0003509 -0.57576896 -7.2812987 -404.71423 0 1374500 -404.71425 -404.71425 -2.4625403 -0.64909836 -0.06734874 -6.6711737 -404.71425 0 1374600 -404.71425 -404.71425 0.31847599 0.090714041 -0.21872607 1.08344 -404.71425 0 1374700 -404.71425 -404.71425 -0.33081872 0.024543213 -0.091145664 -0.9258537 -404.71425 0 1374800 -404.71425 -404.71425 -0.016875605 -0.10712264 -0.058745755 0.11524158 -404.71425 0 1374900 -404.71425 -404.71425 0.015223093 0.029231873 0.012985381 0.0034520245 -404.71425 0 1375000 -404.71425 -404.71425 -0.0003100357 0.00035964911 -0.00021387494 -0.0010758813 -404.71425 0 1375009 -404.71425 -404.71425 -0.00027369449 -0.00027069894 -0.00042880971 -0.00012157483 -404.71425 0 Loop time of 12.7098 on 1 procs for 619 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.714139479 -404.714254109 -404.714254109 Force two-norm initial, final = 0.223384 5.46445e-07 Force max component initial, final = 0.172756 3.66289e-07 Final line search alpha, max atom move = 1 3.66289e-07 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.401 | 11.401 | 11.401 | 0.0 | 89.70 Neigh | 0.26773 | 0.26773 | 0.26773 | 0.0 | 2.11 Comm | 0.27386 | 0.27386 | 0.27386 | 0.0 | 2.15 Output | 0.00033903 | 0.00033903 | 0.00033903 | 0.0 | 0.00 Modify | 0.0013597 | 0.0013597 | 0.0013597 | 0.0 | 0.01 Other | | 0.7653 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 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 : 1375009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375009 -404.71405 -404.71405 11.986914 19.171562 1.9275804 14.861599 -404.71405 0 1375100 -404.71406 -404.71406 1.0199866 1.6642035 1.9664724 -0.57071609 -404.71406 0 1375200 -404.71407 -404.71407 1.822602 0.28689233 3.0114702 2.1694435 -404.71407 0 1375300 -404.71407 -404.71407 -0.038140653 0.024888691 -0.071009878 -0.068300772 -404.71407 0 1375400 -404.71407 -404.71407 0.072586984 0.083665759 0.048895423 0.08519977 -404.71407 0 1375500 -404.71407 -404.71407 -0.03133967 0.0097050338 -0.038962935 -0.064761109 -404.71407 0 1375595 -404.71407 -404.71407 0.024062993 0.021350745 0.026735542 0.024102691 -404.71407 0 Loop time of 11.7919 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 = -404.714054764 -404.714065388 -404.714065388 Force two-norm initial, final = 0.0258746 4.50101e-05 Force max component initial, final = 0.0163769 2.28385e-05 Final line search alpha, max atom move = 1 2.28385e-05 Iterations, force evaluations = 586 1172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.624 | 10.624 | 10.624 | 0.0 | 90.09 Neigh | 0.042264 | 0.042264 | 0.042264 | 0.0 | 0.36 Comm | 0.26427 | 0.26427 | 0.26427 | 0.0 | 2.24 Output | 0.00025368 | 0.00025368 | 0.00025368 | 0.0 | 0.00 Modify | 0.021675 | 0.021675 | 0.021675 | 0.0 | 0.18 Other | | 0.8398 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43438 ave 43438 max 43438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43438 Ave neighs/atom = 374.466 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 : 1375595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1375595 -404.73429 -404.73429 -43.165267 149.22469 -86.308284 -192.4122 -404.73429 0 1375600 -404.73437 -404.73437 -38.488099 -13.847871 -88.999517 -12.616909 -404.73437 0 1375700 -404.73441 -404.73441 1.4110655 1.2150493 3.3524288 -0.33428164 -404.73441 0 1375800 -404.73441 -404.73441 -0.56786211 -1.3851912 0.26302033 -0.58141548 -404.73441 0 1375900 -404.73441 -404.73441 -0.097101161 -0.27650858 0.0030598474 -0.017854754 -404.73441 0 1376000 -404.73441 -404.73441 -0.13107566 -0.48267281 -0.23502616 0.324472 -404.73441 0 1376100 -404.73441 -404.73441 0.0041613509 0.0029064337 0.0054635249 0.0041140942 -404.73441 0 1376200 -404.73441 -404.73441 1.6212296e-06 5.3464998e-07 2.8290539e-06 1.4999849e-06 -404.73441 0 1376300 -404.73441 -404.73441 8.1776579e-10 7.7627109e-09 -2.9587164e-09 -2.3506972e-09 -404.73441 0 1376400 -404.73441 -404.73441 1.3419875e-09 -3.2733455e-09 2.9627587e-10 7.0030321e-09 -404.73441 0 1376432 -404.73441 -404.73441 2.1871265e-09 1.0000082e-10 3.7301585e-09 2.7312203e-09 -404.73441 0 Loop time of 17.038 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 = -404.734290218 -404.734412064 -404.734412064 Force two-norm initial, final = 0.227545 4.89311e-12 Force max component initial, final = 0.164366 3.18645e-12 Final line search alpha, max atom move = 1 3.18645e-12 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.251 | 15.251 | 15.251 | 0.0 | 89.51 Neigh | 0.17692 | 0.17692 | 0.17692 | 0.0 | 1.04 Comm | 0.34068 | 0.34068 | 0.34068 | 0.0 | 2.00 Output | 0.00047874 | 0.00047874 | 0.00047874 | 0.0 | 0.00 Modify | 0.01819 | 0.01819 | 0.01819 | 0.0 | 0.11 Other | | 1.251 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43442 ave 43442 max 43442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43442 Ave neighs/atom = 374.5 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 : 1376432 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1376432 -404.77342 -404.77342 -82.396406 278.62646 -157.41239 -368.40329 -404.77342 0 1376500 -404.77382 -404.77382 1.6267446 -13.363894 14.312776 3.9313515 -404.77382 0 1376600 -404.77384 -404.77384 -1.1131624 -0.50237497 -0.037809033 -2.7993032 -404.77384 0 1376700 -404.77384 -404.77384 -0.13303295 -0.1758199 -1.0369793 0.81370041 -404.77384 0 1376800 -404.77384 -404.77384 0.0097428325 0.4209704 0.10978654 -0.50152844 -404.77384 0 1376900 -404.77384 -404.77384 -0.011781108 0.01961298 -0.033463716 -0.021492587 -404.77384 0 1377000 -404.77384 -404.77384 -0.0059118813 -0.008449121 -0.0059248266 -0.0033616964 -404.77384 0 1377100 -404.77384 -404.77384 -0.00021019994 -0.00039785995 0.00088727169 -0.0011200116 -404.77384 0 1377200 -404.77384 -404.77384 -2.1220831e-07 7.7611099e-06 -4.1590188e-06 -4.238716e-06 -404.77384 0 1377300 -404.77384 -404.77384 -9.9574358e-09 -2.5370095e-08 2.8524386e-08 -3.3026599e-08 -404.77384 0 1377359 -404.77384 -404.77384 -3.331382e-09 5.7150597e-09 -1.0011013e-08 -5.6981933e-09 -404.77384 0 Loop time of 18.9812 on 1 procs for 927 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.773415517 -404.773835611 -404.773835611 Force two-norm initial, final = 0.429229 1.13986e-11 Force max component initial, final = 0.314692 8.55151e-12 Final line search alpha, max atom move = 1 8.55151e-12 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.736 | 16.736 | 16.736 | 0.0 | 88.17 Neigh | 0.41391 | 0.41391 | 0.41391 | 0.0 | 2.18 Comm | 0.52156 | 0.52156 | 0.52156 | 0.0 | 2.75 Output | 0.00042248 | 0.00042248 | 0.00042248 | 0.0 | 0.00 Modify | 0.022486 | 0.022486 | 0.022486 | 0.0 | 0.12 Other | | 1.287 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43456 ave 43456 max 43456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43456 Ave neighs/atom = 374.621 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1377359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377359 -404.82896 -404.82896 -122.5087 393.61025 -231.13151 -530.00483 -404.82896 0 1377400 -404.82976 -404.82976 11.974724 -3.8441432 -13.714703 53.483018 -404.82976 0 1377500 -404.82981 -404.82981 -1.3300839 -6.7776134 -1.4334915 4.2208532 -404.82981 0 1377600 -404.82981 -404.82981 -0.50345511 -0.20236361 -0.24064801 -1.0673537 -404.82981 0 1377700 -404.82981 -404.82981 -0.00094112737 0.060626655 -0.038381673 -0.025068364 -404.82981 0 1377800 -404.82981 -404.82981 -0.023211749 -0.041589708 -0.0095651546 -0.018480384 -404.82981 0 1377900 -404.82981 -404.82981 0.0044779514 0.0060071016 0.0052861199 0.0021406328 -404.82981 0 1377918 -404.82981 -404.82981 0.00062576652 0.0024257289 0.0027395613 -0.0032879906 -404.82981 0 Loop time of 11.7049 on 1 procs for 559 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.828963372 -404.829810909 -404.829810909 Force two-norm initial, final = 0.614439 4.20927e-06 Force max component initial, final = 0.452702 2.80863e-06 Final line search alpha, max atom move = 1 2.80863e-06 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.241 | 10.241 | 10.241 | 0.0 | 87.50 Neigh | 0.44996 | 0.44996 | 0.44996 | 0.0 | 3.84 Comm | 0.36129 | 0.36129 | 0.36129 | 0.0 | 3.09 Output | 0.00029039 | 0.00029039 | 0.00029039 | 0.0 | 0.00 Modify | 0.0012884 | 0.0012884 | 0.0012884 | 0.0 | 0.01 Other | | 0.6507 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43460 ave 43460 max 43460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43460 Ave neighs/atom = 374.655 Neighbor list builds = 53 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1377918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1377918 -404.89707 -404.89707 -123.95591 534.88062 -303.16383 -603.58454 -404.89707 0 1378000 -404.89828 -404.89828 -11.138022 -2.3601703 -17.747455 -13.30644 -404.89828 0 1378100 -404.89829 -404.89829 0.99779755 0.80612558 3.1541714 -0.96690429 -404.89829 0 1378200 -404.89829 -404.89829 -0.23538194 -1.2510972 -0.11409486 0.65904629 -404.89829 0 1378300 -404.89829 -404.89829 -0.85533518 -1.2080396 -0.3096506 -1.0483153 -404.89829 0 1378400 -404.89829 -404.89829 -0.032326673 -0.012086777 -0.029226733 -0.05566651 -404.89829 0 1378419 -404.89829 -404.89829 0.081874122 -0.00072038979 -0.11759428 0.36393703 -404.89829 0 Loop time of 10.4758 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 = -404.897073021 -404.898286241 -404.898286241 Force two-norm initial, final = 0.755825 0.000328106 Force max component initial, final = 0.515498 0.000310855 Final line search alpha, max atom move = 1 0.000310855 Iterations, force evaluations = 501 1002 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1535 | 9.1535 | 9.1535 | 0.0 | 87.38 Neigh | 0.34736 | 0.34736 | 0.34736 | 0.0 | 3.32 Comm | 0.24194 | 0.24194 | 0.24194 | 0.0 | 2.31 Output | 0.020667 | 0.020667 | 0.020667 | 0.0 | 0.20 Modify | 0.021612 | 0.021612 | 0.021612 | 0.0 | 0.21 Other | | 0.6907 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43504 ave 43504 max 43504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43504 Ave neighs/atom = 375.034 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1378419 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1378419 -404.97206 -404.97206 -154.14472 597.00074 -361.20115 -698.23375 -404.97206 0 1378500 -404.97356 -404.97356 -6.3492313 -21.274664 29.348096 -27.121126 -404.97356 0 1378600 -404.9736 -404.9736 -0.33824838 2.2641019 -1.9545825 -1.3242646 -404.9736 0 1378700 -404.97361 -404.97361 -0.05623357 -1.5898222 1.5815587 -0.16043718 -404.97361 0 1378800 -404.97361 -404.97361 -0.35066169 -3.1979619 2.0626878 0.083289009 -404.97361 0 1378900 -404.97361 -404.97361 0.22548397 0.012865339 0.2911746 0.37241197 -404.97361 0 1379000 -404.97361 -404.97361 -0.0068024649 0.0005339907 -0.0042182057 -0.01672318 -404.97361 0 1379100 -404.97361 -404.97361 -0.0051125742 -0.0058775316 0.0034540822 -0.012914273 -404.97361 0 1379200 -404.97361 -404.97361 -5.1955249e-06 -3.8713487e-06 -7.5116324e-06 -4.2035938e-06 -404.97361 0 1379300 -404.97361 -404.97361 1.3222713e-08 3.2041262e-08 2.0016885e-08 -1.2390009e-08 -404.97361 0 1379400 -404.97361 -404.97361 1.6392083e-09 1.3558673e-08 1.9522623e-08 -2.8163671e-08 -404.97361 0 1379500 -404.97361 -404.97361 -8.554163e-09 -2.106334e-08 9.9223375e-09 -1.4521487e-08 -404.97361 0 1379571 -404.97361 -404.97361 -5.1245965e-09 -8.6290086e-09 -2.0289992e-09 -4.7157817e-09 -404.97361 0 Loop time of 23.8675 on 1 procs for 1152 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.972064236 -404.973605786 -404.973605786 Force two-norm initial, final = 0.864114 9.17659e-12 Force max component initial, final = 0.596273 7.36571e-12 Final line search alpha, max atom move = 1 7.36571e-12 Iterations, force evaluations = 1152 2304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.135 | 21.135 | 21.135 | 0.0 | 88.55 Neigh | 0.8027 | 0.8027 | 0.8027 | 0.0 | 3.36 Comm | 0.60906 | 0.60906 | 0.60906 | 0.0 | 2.55 Output | 0.00051951 | 0.00051951 | 0.00051951 | 0.0 | 0.00 Modify | 0.0025854 | 0.0025854 | 0.0025854 | 0.0 | 0.01 Other | | 1.318 | | | 5.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43496 ave 43496 max 43496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43496 Ave neighs/atom = 374.966 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 : 1379571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1379571 -405.04712 -405.04712 -141.01492 652.41973 -414.04195 -661.42254 -405.04712 0 1379600 -405.04853 -405.04853 -0.84739626 0.93640389 -9.0805939 5.6020012 -405.04853 0 1379700 -405.04865 -405.04865 -6.4133602 0.0029571534 -10.175828 -9.0672099 -405.04865 0 1379800 -405.04865 -405.04865 3.2568931 3.5814806 -2.2658858 8.4550845 -405.04865 0 1379900 -405.04865 -405.04865 -0.82697546 1.0646716 -0.84443488 -2.7011631 -405.04865 0 1380000 -405.04865 -405.04865 0.29362855 0.21552201 0.34299502 0.32236863 -405.04865 0 1380100 -405.04865 -405.04865 0.055098706 0.051919326 0.046114423 0.06726237 -405.04865 0 1380200 -405.04865 -405.04865 -0.040231669 -0.074261756 -0.075780362 0.029347111 -405.04865 0 1380300 -405.04865 -405.04865 -0.00025861145 1.5008961e-05 -0.000601876 -0.00018896731 -405.04865 0 1380400 -405.04865 -405.04865 -7.3683613e-08 1.7989315e-07 1.4030536e-07 -5.4124934e-07 -405.04865 0 1380472 -405.04865 -405.04865 -3.3661822e-08 -9.3828855e-09 -7.1108665e-08 -2.0493917e-08 -405.04865 0 Loop time of 18.7176 on 1 procs for 901 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.047121165 -405.048653493 -405.048653493 Force two-norm initial, final = 0.888666 6.43535e-11 Force max component initial, final = 0.56476 6.07233e-11 Final line search alpha, max atom move = 1 6.07233e-11 Iterations, force evaluations = 901 1802 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.491 | 16.491 | 16.491 | 0.0 | 88.10 Neigh | 0.64267 | 0.64267 | 0.64267 | 0.0 | 3.43 Comm | 0.47614 | 0.47614 | 0.47614 | 0.0 | 2.54 Output | 0.00042605 | 0.00042605 | 0.00042605 | 0.0 | 0.00 Modify | 0.0020671 | 0.0020671 | 0.0020671 | 0.0 | 0.01 Other | | 1.105 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43524 ave 43524 max 43524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43524 Ave neighs/atom = 375.207 Neighbor list builds = 75 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 : 1380472 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1380472 -405.11354 -405.11354 -109.02023 672.77184 -429.68046 -570.15208 -405.11354 0 1380500 -405.11467 -405.11467 -20.640912 2.01853 -19.945599 -43.995668 -405.11467 0 1380600 -405.11476 -405.11476 -4.0063556 -14.665654 11.419698 -8.7731116 -405.11476 0 1380700 -405.11476 -405.11476 0.29189867 -1.0586638 -1.4325492 3.366909 -405.11476 0 1380800 -405.11476 -405.11476 -0.64123605 0.92979481 -1.0041661 -1.8493369 -405.11476 0 1380900 -405.11476 -405.11476 -0.83940121 -1.1271063 -0.064357766 -1.3267395 -405.11476 0 1381000 -405.11476 -405.11476 -0.010654328 -0.055498316 -0.21523507 0.2387704 -405.11476 0 1381100 -405.11476 -405.11476 0.033257232 0.010176715 0.029784657 0.059810324 -405.11476 0 1381200 -405.11476 -405.11476 0.0095091788 0.011640704 0.0090617476 0.0078250849 -405.11476 0 1381236 -405.11476 -405.11476 5.3180856e-05 7.9075742e-05 3.3635755e-05 4.6831072e-05 -405.11476 0 Loop time of 16.034 on 1 procs for 764 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.113540772 -405.114762771 -405.114762771 Force two-norm initial, final = 0.85361 3.16961e-07 Force max component initial, final = 0.57438 6.74797e-08 Final line search alpha, max atom move = 1 6.74797e-08 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.914 | 13.914 | 13.914 | 0.0 | 86.78 Neigh | 0.72789 | 0.72789 | 0.72789 | 0.0 | 4.54 Comm | 0.45865 | 0.45865 | 0.45865 | 0.0 | 2.86 Output | 0.00039792 | 0.00039792 | 0.00039792 | 0.0 | 0.00 Modify | 0.022129 | 0.022129 | 0.022129 | 0.0 | 0.14 Other | | 0.9113 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43544 ave 43544 max 43544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43544 Ave neighs/atom = 375.379 Neighbor list builds = 89 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 : 1381236 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381236 -405.16152 -405.16152 -86.599726 602.3074 -457.61387 -404.49272 -405.16152 0 1381300 -405.16224 -405.16224 -3.7450262 4.1557548 -1.1386357 -14.252198 -405.16224 0 1381400 -405.16227 -405.16227 -2.059894 5.9376801 -6.5329414 -5.5844206 -405.16227 0 1381500 -405.16227 -405.16227 -0.097121919 -0.64393349 1.0081603 -0.65559259 -405.16227 0 1381600 -405.16227 -405.16227 -0.016363529 -0.0078876903 -0.026127431 -0.015075467 -405.16227 0 1381700 -405.16227 -405.16227 0.028172217 0.0059447423 0.028635104 0.049936804 -405.16227 0 1381767 -405.16227 -405.16227 0.0032997109 -0.008482213 -0.0019624312 0.020343777 -405.16227 0 Loop time of 11.141 on 1 procs for 531 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.161521742 -405.162268061 -405.162268061 Force two-norm initial, final = 0.742125 2.84e-05 Force max component initial, final = 0.51417 1.7366e-05 Final line search alpha, max atom move = 1 1.7366e-05 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.88 | 9.88 | 9.88 | 0.0 | 88.68 Neigh | 0.42904 | 0.42904 | 0.42904 | 0.0 | 3.85 Comm | 0.2076 | 0.2076 | 0.2076 | 0.0 | 1.86 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.00 Modify | 0.0012136 | 0.0012136 | 0.0012136 | 0.0 | 0.01 Other | | 0.6229 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43530 ave 43530 max 43530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43530 Ave neighs/atom = 375.259 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 : 1381767 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1381767 -405.182 -405.182 -26.773468 511.14608 -456.84968 -134.6168 -405.182 0 1381800 -405.18222 -405.18222 -4.0173053 -3.8563384 -7.9506 -0.24497764 -405.18222 0 1381900 -405.18223 -405.18223 0.49106511 0.76722718 1.0232519 -0.31728371 -405.18223 0 1382000 -405.18223 -405.18223 -0.14161675 -1.8645104 0.16325494 1.2764052 -405.18223 0 1382100 -405.18223 -405.18223 -0.25058441 0.13327023 -0.83088173 -0.054141735 -405.18223 0 1382200 -405.18223 -405.18223 -0.10812245 -0.13679009 -0.33796996 0.1503927 -405.18223 0 1382300 -405.18223 -405.18223 -0.0041033849 -0.047743815 -0.0060217017 0.041455362 -405.18223 0 1382400 -405.18223 -405.18223 0.004408164 0.0039211791 0.0010935056 0.0082098074 -405.18223 0 1382500 -405.18223 -405.18223 -6.7625198e-06 -4.1129485e-05 0.00059556521 -0.00057472328 -405.18223 0 1382572 -405.18223 -405.18223 -2.0789013e-07 -1.8313568e-07 -2.1952755e-07 -2.2100714e-07 -405.18223 0 Loop time of 16.4867 on 1 procs for 805 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.182001732 -405.182226181 -405.182226181 Force two-norm initial, final = 0.598856 3.45984e-10 Force max component initial, final = 0.436266 1.88636e-10 Final line search alpha, max atom move = 1 1.88636e-10 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.743 | 14.743 | 14.743 | 0.0 | 89.42 Neigh | 0.27289 | 0.27289 | 0.27289 | 0.0 | 1.66 Comm | 0.27973 | 0.27973 | 0.27973 | 0.0 | 1.70 Output | 0.00041699 | 0.00041699 | 0.00041699 | 0.0 | 0.00 Modify | 0.022149 | 0.022149 | 0.022149 | 0.0 | 0.13 Other | | 1.169 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43518 ave 43518 max 43518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43518 Ave neighs/atom = 375.155 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 : 1382572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1382572 -405.16747 -405.16747 37.090763 397.97465 -428.01635 141.31399 -405.16747 0 1382600 -405.16762 -405.16762 -4.7260477 -1.5704799 -8.8370204 -3.7706428 -405.16762 0 1382700 -405.16763 -405.16763 2.5865985 0.025565962 -0.87687355 8.6111031 -405.16763 0 1382800 -405.16763 -405.16763 -1.4626471 -0.97657172 -1.056609 -2.3547605 -405.16763 0 1382900 -405.16763 -405.16763 -0.96989754 -2.6403401 -1.005155 0.73580249 -405.16763 0 1383000 -405.16763 -405.16763 0.054732324 0.16927951 -0.09620429 0.091121749 -405.16763 0 1383100 -405.16763 -405.16763 0.064142524 0.032835086 0.036890236 0.12270225 -405.16763 0 1383193 -405.16763 -405.16763 0.025865584 0.039302354 0.027525947 0.010768452 -405.16763 0 Loop time of 12.9238 on 1 procs for 621 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.167474208 -405.167631757 -405.167631757 Force two-norm initial, final = 0.515141 4.60415e-05 Force max component initial, final = 0.365305 3.35379e-05 Final line search alpha, max atom move = 1 3.35379e-05 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.515 | 11.515 | 11.515 | 0.0 | 89.10 Neigh | 0.40646 | 0.40646 | 0.40646 | 0.0 | 3.15 Comm | 0.26702 | 0.26702 | 0.26702 | 0.0 | 2.07 Output | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.00 Modify | 0.0014386 | 0.0014386 | 0.0014386 | 0.0 | 0.01 Other | | 0.7333 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43490 ave 43490 max 43490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43490 Ave neighs/atom = 374.914 Neighbor list builds = 46 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1383193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1383193 -405.11432 -405.11432 89.785088 227.92557 -398.54364 439.97332 -405.11432 0 1383200 -405.11483 -405.11483 65.403086 178.85339 -67.171842 84.527707 -405.11483 0 1383300 -405.11505 -405.11505 8.9575533 -9.2812347 31.032571 5.1213235 -405.11505 0 1383400 -405.11506 -405.11506 0.24673164 3.4641998 -0.33908017 -2.3849247 -405.11506 0 1383500 -405.11506 -405.11506 -2.440826 -0.63890306 -1.9952668 -4.6883083 -405.11506 0 1383600 -405.11506 -405.11506 -0.42887612 -0.88343598 -0.33483024 -0.068362142 -405.11506 0 1383700 -405.11506 -405.11506 -0.17202657 0.13883917 -0.64365035 -0.011268532 -405.11506 0 1383800 -405.11506 -405.11506 -0.024150567 -0.11508047 0.056869708 -0.014240943 -405.11506 0 1383900 -405.11506 -405.11506 -0.0020240779 0.0002026899 0.0021455063 -0.0084204298 -405.11506 0 1384000 -405.11506 -405.11506 -0.00022376773 -0.00051519393 0.0001826712 -0.00033878047 -405.11506 0 1384100 -405.11506 -405.11506 1.510448e-08 5.7567133e-08 -2.0676256e-08 8.4225635e-09 -405.11506 0 1384138 -405.11506 -405.11506 -3.1321835e-09 3.2568827e-08 -1.2498917e-08 -2.946646e-08 -405.11506 0 Loop time of 19.9592 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 = -405.114321633 -405.115062232 -405.115062232 Force two-norm initial, final = 0.559917 4.58708e-11 Force max component initial, final = 0.375523 2.77971e-11 Final line search alpha, max atom move = 1 2.77971e-11 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.2 | 17.2 | 17.2 | 0.0 | 86.18 Neigh | 0.91717 | 0.91717 | 0.91717 | 0.0 | 4.60 Comm | 0.57288 | 0.57288 | 0.57288 | 0.0 | 2.87 Output | 0.00050664 | 0.00050664 | 0.00050664 | 0.0 | 0.00 Modify | 0.018512 | 0.018512 | 0.018512 | 0.0 | 0.09 Other | | 1.25 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43470 ave 43470 max 43470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43470 Ave neighs/atom = 374.741 Neighbor list builds = 104 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 : 1384138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384138 -405.02336 -405.02336 164.2423 52.590061 -342.71188 782.84873 -405.02336 0 1384200 -405.02538 -405.02538 39.430252 33.342571 31.758362 53.189822 -405.02538 0 1384300 -405.02543 -405.02543 0.057981305 -1.9378301 -4.7925351 6.9043092 -405.02543 0 1384400 -405.02543 -405.02543 -1.0631452 -3.9991526 -2.550572 3.3602888 -405.02543 0 1384500 -405.02543 -405.02543 0.2210721 1.1748122 -0.15093634 -0.36065956 -405.02543 0 1384600 -405.02543 -405.02543 0.10452053 0.16881471 0.080962504 0.063784387 -405.02543 0 1384700 -405.02543 -405.02543 0.036715036 -0.2543166 0.47572794 -0.11126623 -405.02543 0 1384800 -405.02543 -405.02543 0.0079699922 -0.0083058019 0.022009994 0.010205785 -405.02543 0 1384839 -405.02543 -405.02543 0.024662369 0.0018526143 0.035985678 0.036148814 -405.02543 0 Loop time of 15.087 on 1 procs for 701 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.02336425 -405.025431032 -405.025431032 Force two-norm initial, final = 0.767585 4.94985e-05 Force max component initial, final = 0.668222 3.08515e-05 Final line search alpha, max atom move = 1 3.08515e-05 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.915 | 12.915 | 12.915 | 0.0 | 85.60 Neigh | 1.0159 | 1.0159 | 1.0159 | 0.0 | 6.73 Comm | 0.37067 | 0.37067 | 0.37067 | 0.0 | 2.46 Output | 0.00034118 | 0.00034118 | 0.00034118 | 0.0 | 0.00 Modify | 0.0016448 | 0.0016448 | 0.0016448 | 0.0 | 0.01 Other | | 0.7839 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43454 ave 43454 max 43454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43454 Ave neighs/atom = 374.603 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 : 1384839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1384839 -404.90023 -404.90023 242.73092 -113.88315 -266.56064 1108.6365 -404.90023 0 1384900 -404.90393 -404.90393 66.975945 107.03736 39.245765 54.644706 -404.90393 0 1385000 -404.90409 -404.90409 0.14818822 8.4481992 -6.9055647 -1.0980698 -404.90409 0 1385100 -404.9041 -404.9041 2.8192882 3.2350389 3.2318818 1.9909438 -404.9041 0 1385200 -404.9041 -404.9041 -2.442177 -1.7368368 -1.6230034 -3.9666907 -404.9041 0 1385300 -404.9041 -404.9041 -0.19662014 0.031499462 -0.028561171 -0.59279871 -404.9041 0 1385400 -404.9041 -404.9041 0.40199678 -0.43550416 -0.37562097 2.0171155 -404.9041 0 1385500 -404.9041 -404.9041 -0.27631461 0.044151595 -0.36908739 -0.50400803 -404.9041 0 1385600 -404.9041 -404.9041 -0.0026121866 0.0048877581 0.071976177 -0.084700495 -404.9041 0 1385700 -404.9041 -404.9041 -0.026859402 -0.025015492 -0.056652744 0.0010900287 -404.9041 0 1385800 -404.9041 -404.9041 -1.1076903e-05 -0.00084586704 0.00081336197 -7.2564524e-07 -404.9041 0 1385900 -404.9041 -404.9041 -6.6618745e-09 2.7524426e-08 -5.3267428e-08 5.7573788e-09 -404.9041 0 1385986 -404.9041 -404.9041 -2.6597547e-09 2.0321969e-08 -1.4465876e-08 -1.3835357e-08 -404.9041 0 Loop time of 23.9979 on 1 procs for 1147 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.900229691 -404.904101326 -404.904101326 Force two-norm initial, final = 1.02982 2.64099e-11 Force max component initial, final = 0.946436 1.73542e-11 Final line search alpha, max atom move = 1 1.73542e-11 Iterations, force evaluations = 1147 2294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.058 | 21.058 | 21.058 | 0.0 | 87.75 Neigh | 0.94015 | 0.94015 | 0.94015 | 0.0 | 3.92 Comm | 0.55641 | 0.55641 | 0.55641 | 0.0 | 2.32 Output | 0.0005126 | 0.0005126 | 0.0005126 | 0.0 | 0.00 Modify | 0.043428 | 0.043428 | 0.043428 | 0.0 | 0.18 Other | | 1.399 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43450 ave 43450 max 43450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43450 Ave neighs/atom = 374.569 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 : 1385986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1385986 -404.75401 -404.75401 296.57599 -270.69644 -224.62181 1385.0462 -404.75401 0 1386000 -404.75874 -404.75874 115.6971 -133.62974 20.347978 460.37305 -404.75874 0 1386100 -404.7595 -404.7595 20.566303 -6.0981823 -10.205463 78.002553 -404.7595 0 1386200 -404.75953 -404.75953 -1.2355595 2.1938555 -4.6893671 -1.2111669 -404.75953 0 1386300 -404.75953 -404.75953 -0.99030281 0.33299991 -3.6169445 0.3130362 -404.75953 0 1386400 -404.75953 -404.75953 -0.21292726 0.27214659 0.1230456 -1.033974 -404.75953 0 1386500 -404.75953 -404.75953 0.0052060789 0.023182004 0.081052239 -0.088616007 -404.75953 0 1386600 -404.75953 -404.75953 -0.011435382 -0.031688433 -0.032372789 0.029755076 -404.75953 0 1386700 -404.75953 -404.75953 0.00010479133 -0.018111819 0.01886496 -0.00043876726 -404.75953 0 1386763 -404.75953 -404.75953 0.00014909372 0.0010068707 0.00112646 -0.0016860495 -404.75953 0 Loop time of 16.704 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 = energy tolerance Energy initial, next-to-last, final = -404.754013265 -404.75953047 -404.75953047 Force two-norm initial, final = 1.28032 1.95009e-06 Force max component initial, final = 1.18265 1.43937e-06 Final line search alpha, max atom move = 1 1.43937e-06 Iterations, force evaluations = 777 1554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.241 | 14.241 | 14.241 | 0.0 | 85.26 Neigh | 1.1191 | 1.1191 | 1.1191 | 0.0 | 6.70 Comm | 0.4924 | 0.4924 | 0.4924 | 0.0 | 2.95 Output | 0.00038528 | 0.00038528 | 0.00038528 | 0.0 | 0.00 Modify | 0.001791 | 0.001791 | 0.001791 | 0.0 | 0.01 Other | | 0.8493 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43442 ave 43442 max 43442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43442 Ave neighs/atom = 374.5 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 : 1386763 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1386763 -404.59487 -404.59487 325.55273 -413.96596 -162.56432 1553.1885 -404.59487 0 1386800 -404.60114 -404.60114 30.298628 97.895866 11.735766 -18.735749 -404.60114 0 1386900 -404.60149 -404.60149 12.680035 37.218067 17.02765 -16.205611 -404.60149 0 1387000 -404.6015 -404.6015 -1.4451777 -2.5525266 -4.9296451 3.1466387 -404.6015 0 1387100 -404.6015 -404.6015 0.88464811 1.6352414 -1.1344267 2.1531296 -404.6015 0 1387200 -404.60151 -404.60151 0.4081793 -0.8153759 1.9939921 0.045921676 -404.60151 0 1387300 -404.60151 -404.60151 -0.23629968 0.20638306 -1.0148123 0.099530155 -404.60151 0 1387400 -404.60151 -404.60151 -0.51371678 -0.4723892 -0.45880087 -0.60996027 -404.60151 0 1387500 -404.60151 -404.60151 -0.077769415 -0.054073724 -0.066767345 -0.11246718 -404.60151 0 1387600 -404.60151 -404.60151 -0.00068626125 -0.0022131107 0.0034685828 -0.0033142559 -404.60151 0 1387700 -404.60151 -404.60151 -0.00023728775 -0.00050522165 8.1494954e-06 -0.00021479109 -404.60151 0 1387800 -404.60151 -404.60151 -1.417364e-05 -2.8186342e-05 -2.1666821e-05 7.3322422e-06 -404.60151 0 1387900 -404.60151 -404.60151 5.8834721e-09 9.8072412e-09 2.3202396e-09 5.5229355e-09 -404.60151 0 1387944 -404.60151 -404.60151 -5.4575758e-09 7.265747e-09 -9.4615411e-10 -2.269232e-08 -404.60151 0 Loop time of 24.7524 on 1 procs for 1181 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.594865183 -404.6015063 -404.6015063 Force two-norm initial, final = 1.44478 2.24456e-11 Force max component initial, final = 1.32654 1.93768e-11 Final line search alpha, max atom move = 1 1.93768e-11 Iterations, force evaluations = 1181 2362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.498 | 21.498 | 21.498 | 0.0 | 86.85 Neigh | 1.0428 | 1.0428 | 1.0428 | 0.0 | 4.21 Comm | 0.68735 | 0.68735 | 0.68735 | 0.0 | 2.78 Output | 0.00058866 | 0.00058866 | 0.00058866 | 0.0 | 0.00 Modify | 0.0027404 | 0.0027404 | 0.0027404 | 0.0 | 0.01 Other | | 1.521 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43408 ave 43408 max 43408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43408 Ave neighs/atom = 374.207 Neighbor list builds = 130 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1387944 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1387944 -404.43235 -404.43235 330.25984 -519.71123 -105.83347 1616.3242 -404.43235 0 1388000 -404.43909 -404.43909 46.729365 78.222419 -10.215704 72.181379 -404.43909 0 1388100 -404.43934 -404.43934 -11.666568 -8.2690143 -25.193134 -1.5375541 -404.43934 0 1388200 -404.43935 -404.43935 0.055834317 3.4687548 2.9280341 -6.2292859 -404.43935 0 1388300 -404.43935 -404.43935 0.28020456 -0.16700474 0.11699391 0.8906245 -404.43935 0 1388400 -404.43935 -404.43935 0.59324436 0.79522579 0.052746553 0.93176074 -404.43935 0 1388500 -404.43935 -404.43935 -0.34790299 0.4794296 -1.0740215 -0.44911703 -404.43935 0 1388600 -404.43935 -404.43935 -0.24606014 -0.33864168 -0.33904926 -0.060489477 -404.43935 0 1388700 -404.43935 -404.43935 -0.0779248 -0.28298251 0.055429165 -0.0062210561 -404.43935 0 1388800 -404.43935 -404.43935 0.099762606 0.50427953 -0.10157989 -0.10341182 -404.43935 0 1388900 -404.43935 -404.43935 0.00039201819 0.001179272 -0.0026935746 0.0026903573 -404.43935 0 1389000 -404.43935 -404.43935 -4.8163108e-06 3.8007488e-05 -7.5912961e-05 2.3456541e-05 -404.43935 0 1389020 -404.43935 -404.43935 -2.4782937e-07 -0.00014740833 0.00012211257 2.4552279e-05 -404.43935 0 Loop time of 23.2434 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 = -404.432348371 -404.439352544 -404.439352544 Force two-norm initial, final = 1.51912 2.22161e-07 Force max component initial, final = 1.38083 1.26001e-07 Final line search alpha, max atom move = 1 1.26001e-07 Iterations, force evaluations = 1076 2151 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.336 | 19.336 | 19.336 | 0.0 | 83.19 Neigh | 1.7651 | 1.7651 | 1.7651 | 0.0 | 7.59 Comm | 0.59277 | 0.59277 | 0.59277 | 0.0 | 2.55 Output | 0.00051856 | 0.00051856 | 0.00051856 | 0.0 | 0.00 Modify | 0.0024867 | 0.0024867 | 0.0024867 | 0.0 | 0.01 Other | | 1.547 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43355 ave 43355 max 43355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43355 Ave neighs/atom = 373.75 Neighbor list builds = 202 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 : 1389020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389020 -404.27473 -404.27473 311.85037 -537.57176 -95.35882 1568.4817 -404.27473 0 1389100 -404.28123 -404.28123 -9.7331636 -64.410704 -37.631535 72.842748 -404.28123 0 1389200 -404.28131 -404.28131 0.24012341 -0.79324948 -2.0737611 3.5873808 -404.28131 0 1389300 -404.28131 -404.28131 1.2844231 2.9363873 -3.7242909 4.6411729 -404.28131 0 1389400 -404.28131 -404.28131 1.0502701 0.32153209 0.60959404 2.2196842 -404.28131 0 1389500 -404.28131 -404.28131 0.052746365 0.23801356 0.17045723 -0.25023169 -404.28131 0 1389600 -404.28131 -404.28131 0.24484298 0.32501974 0.34115613 0.068353079 -404.28131 0 1389700 -404.28131 -404.28131 0.20056707 0.28107654 0.2802491 0.040375591 -404.28131 0 1389800 -404.28131 -404.28131 0.066097334 0.083023513 0.084027442 0.031241047 -404.28131 0 1389900 -404.28131 -404.28131 -0.052408268 -0.072336767 -0.073582752 -0.011305284 -404.28131 0 1389918 -404.28131 -404.28131 -0.039633098 -0.013861022 -0.012380447 -0.092657825 -404.28131 0 Loop time of 18.8154 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 = -404.274732841 -404.281310923 -404.281310923 Force two-norm initial, final = 1.48371 8.70164e-05 Force max component initial, final = 1.34034 7.91653e-05 Final line search alpha, max atom move = 1 7.91653e-05 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.244 | 16.244 | 16.244 | 0.0 | 86.33 Neigh | 0.88422 | 0.88422 | 0.88422 | 0.0 | 4.70 Comm | 0.45391 | 0.45391 | 0.45391 | 0.0 | 2.41 Output | 0.00045681 | 0.00045681 | 0.00045681 | 0.0 | 0.00 Modify | 0.0020659 | 0.0020659 | 0.0020659 | 0.0 | 0.01 Other | | 1.231 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 Neighbor list builds = 99 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 : 1389918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1389918 -404.33203 -404.33203 -102.07592 6.8273582 185.71972 -498.77484 -404.33203 0 1390000 -404.33269 -404.33269 -21.8268 -15.919445 -26.643218 -22.917735 -404.33269 0 1390100 -404.33271 -404.33271 -1.2536991 2.9478887 -7.7391816 1.0301957 -404.33271 0 1390200 -404.33271 -404.33271 0.50833005 1.6731603 1.1883296 -1.3364998 -404.33271 0 1390300 -404.33271 -404.33271 0.18154999 0.44959471 0.40751667 -0.31246142 -404.33271 0 1390400 -404.33271 -404.33271 -0.065773379 -0.077179542 -0.089366684 -0.030773911 -404.33271 0 1390500 -404.33271 -404.33271 -0.092895315 -0.080682219 -0.094425351 -0.10357837 -404.33271 0 1390600 -404.33271 -404.33271 -0.0044204604 0.0091026693 -0.020353666 -0.0020103847 -404.33271 0 1390700 -404.33271 -404.33271 -0.0010646981 0.0068961107 0.0025444806 -0.012634685 -404.33271 0 1390755 -404.33271 -404.33271 -0.0017868664 -0.001581602 -0.001942436 -0.0018365611 -404.33271 0 Loop time of 17.6937 on 1 procs for 837 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.33203461 -404.332709318 -404.332709318 Force two-norm initial, final = 0.47407 3.27099e-06 Force max component initial, final = 0.426354 1.66009e-06 Final line search alpha, max atom move = 1 1.66009e-06 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.124 | 15.124 | 15.124 | 0.0 | 85.48 Neigh | 0.83119 | 0.83119 | 0.83119 | 0.0 | 4.70 Comm | 0.38881 | 0.38881 | 0.38881 | 0.0 | 2.20 Output | 0.00039673 | 0.00039673 | 0.00039673 | 0.0 | 0.00 Modify | 0.0019147 | 0.0019147 | 0.0019147 | 0.0 | 0.01 Other | | 1.348 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 Neighbor list builds = 110 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1390755 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1390755 -404.18372 -404.18372 277.66106 -559.90392 -38.044231 1430.9313 -404.18372 0 1390800 -404.189 -404.189 49.603552 -25.269442 -32.134264 206.21436 -404.189 0 1390900 -404.18915 -404.18915 7.2524192 8.7837085 5.1720625 7.8014866 -404.18915 0 1391000 -404.18916 -404.18916 -1.4161217 -1.0616389 -2.6300823 -0.5566439 -404.18916 0 1391100 -404.18916 -404.18916 2.6820722 2.5318892 4.0505638 1.4637635 -404.18916 0 1391200 -404.18916 -404.18916 0.24464387 0.0061820384 -0.0074581441 0.73520771 -404.18916 0 1391300 -404.18916 -404.18916 0.19886412 0.037752988 0.047069603 0.51176976 -404.18916 0 1391400 -404.18916 -404.18916 -0.061827456 -0.040012892 0.047908982 -0.19337846 -404.18916 0 1391500 -404.18916 -404.18916 0.087024972 0.080622185 0.13768776 0.042764968 -404.18916 0 1391600 -404.18916 -404.18916 0.0034268162 -0.00034347758 0.019420302 -0.0087963761 -404.18916 0 1391698 -404.18916 -404.18916 1.8934254e-05 9.2540767e-06 2.7008481e-05 2.0540204e-05 -404.18916 0 Loop time of 19.6394 on 1 procs for 943 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.183717897 -404.189157216 -404.189157216 Force two-norm initial, final = 1.37111 3.35446e-08 Force max component initial, final = 1.22303 2.30894e-08 Final line search alpha, max atom move = 1 2.30894e-08 Iterations, force evaluations = 943 1886 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.04 | 17.04 | 17.04 | 0.0 | 86.76 Neigh | 0.88608 | 0.88608 | 0.88608 | 0.0 | 4.51 Comm | 0.46966 | 0.46966 | 0.46966 | 0.0 | 2.39 Output | 0.00043011 | 0.00043011 | 0.00043011 | 0.0 | 0.00 Modify | 0.022563 | 0.022563 | 0.022563 | 0.0 | 0.11 Other | | 1.221 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 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 : 1391698 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1391698 -404.05608 -404.05608 249.46441 -523.01031 -20.755028 1292.1586 -404.05608 0 1391700 -404.05656 -404.05656 311.00477 489.94422 346.25198 96.818108 -404.05656 0 1391800 -404.0604 -404.0604 -28.226183 -48.153701 -39.196839 2.6719899 -404.0604 0 1391900 -404.06042 -404.06042 2.7482354 -0.59915805 0.38663769 8.4572264 -404.06042 0 1392000 -404.06043 -404.06043 1.1737705 0.23318274 -1.9769903 5.265119 -404.06043 0 1392100 -404.06043 -404.06043 1.3251876 0.39420659 -1.6820561 5.2634123 -404.06043 0 1392200 -404.06043 -404.06043 0.058743375 0.45536947 -0.57667268 0.29753333 -404.06043 0 1392300 -404.06043 -404.06043 -0.022831565 -0.33293165 0.071767075 0.19266988 -404.06043 0 1392400 -404.06043 -404.06043 0.0047906787 0.0070953553 -0.0019993738 0.0092760546 -404.06043 0 1392404 -404.06043 -404.06043 0.0035503117 0.0038851643 0.0024285939 0.0043371769 -404.06043 0 Loop time of 15.2333 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 = energy tolerance Energy initial, next-to-last, final = -404.056081167 -404.060426553 -404.060426553 Force two-norm initial, final = 1.2428 8.65224e-06 Force max component initial, final = 1.10474 3.70758e-06 Final line search alpha, max atom move = 1 3.70758e-06 Iterations, force evaluations = 706 1412 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.907 | 12.907 | 12.907 | 0.0 | 84.73 Neigh | 0.96295 | 0.96295 | 0.96295 | 0.0 | 6.32 Comm | 0.29486 | 0.29486 | 0.29486 | 0.0 | 1.94 Output | 0.0003891 | 0.0003891 | 0.0003891 | 0.0 | 0.00 Modify | 0.021995 | 0.021995 | 0.021995 | 0.0 | 0.14 Other | | 1.047 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 Neighbor list builds = 122 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 : 1392404 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1392404 -403.94759 -403.94759 224.23305 -450.78294 -2.3092502 1125.7913 -403.94759 0 1392500 -403.95077 -403.95077 -21.546079 -27.322983 -17.321855 -19.993399 -403.95077 0 1392600 -403.95079 -403.95079 4.8524895 6.1330522 5.0517957 3.3726205 -403.95079 0 1392700 -403.95079 -403.95079 -0.68105642 0.31583568 1.6180604 -3.9770653 -403.95079 0 1392800 -403.95079 -403.95079 0.30231987 -0.39753827 0.19754551 1.1069524 -403.95079 0 1392900 -403.95079 -403.95079 0.13828308 0.35068083 0.41587783 -0.3517094 -403.95079 0 1393000 -403.95079 -403.95079 0.30706412 0.44837241 0.41144694 0.061373011 -403.95079 0 1393100 -403.95079 -403.95079 0.27912647 0.41456824 0.37361582 0.049195356 -403.95079 0 1393200 -403.95079 -403.95079 0.041131946 -0.025886837 0.09647128 0.052811395 -403.95079 0 1393300 -403.95079 -403.95079 0.012591332 0.010698143 0.011337999 0.015737855 -403.95079 0 1393400 -403.95079 -403.95079 0.00070861957 0.0011128521 -0.0020230348 0.0030360414 -403.95079 0 1393500 -403.95079 -403.95079 0.00015283471 0.00013474483 0.00016853191 0.00015522737 -403.95079 0 1393600 -403.95079 -403.95079 2.8188817e-09 -5.8391374e-07 5.4393995e-07 4.8430433e-08 -403.95079 0 1393700 -403.95079 -403.95079 3.2615992e-08 4.1728242e-08 -1.3609451e-08 6.9729186e-08 -403.95079 0 1393756 -403.95079 -403.95079 -4.5991499e-09 -2.7683874e-09 -8.4070914e-09 -2.6219708e-09 -403.95079 0 Loop time of 28.13 on 1 procs for 1352 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.94759424 -403.950787446 -403.950787446 Force two-norm initial, final = 1.07962 9.77097e-12 Force max component initial, final = 0.962733 7.19042e-12 Final line search alpha, max atom move = 1 7.19042e-12 Iterations, force evaluations = 1352 2704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.61 | 24.61 | 24.61 | 0.0 | 87.49 Neigh | 1.0261 | 1.0261 | 1.0261 | 0.0 | 3.65 Comm | 0.84436 | 0.84436 | 0.84436 | 0.0 | 3.00 Output | 0.00060296 | 0.00060296 | 0.00060296 | 0.0 | 0.00 Modify | 0.0030358 | 0.0030358 | 0.0030358 | 0.0 | 0.01 Other | | 1.646 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 Neighbor list builds = 118 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 : 1393756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1393756 -403.86129 -403.86129 188.79685 -364.13481 11.308855 919.2165 -403.86129 0 1393800 -403.86325 -403.86325 -9.6767738 -27.722236 11.918819 -13.226905 -403.86325 0 1393900 -403.86336 -403.86336 -2.0029684 -1.2369055 -0.48439069 -4.287609 -403.86336 0 1394000 -403.86336 -403.86336 1.2325649 0.85448688 -2.2918619 5.1350695 -403.86336 0 1394100 -403.86336 -403.86336 -0.081845464 -0.63053719 -0.36150172 0.74650251 -403.86336 0 1394200 -403.86336 -403.86336 -0.097968322 -0.25538318 -0.14008257 0.10156079 -403.86336 0 1394300 -403.86336 -403.86336 -0.0072800593 -0.017854321 0.0031968979 -0.007182755 -403.86336 0 1394400 -403.86336 -403.86336 -0.0020371257 0.00033367797 -0.0051856184 -0.0012594367 -403.86336 0 1394500 -403.86336 -403.86336 -1.8590996e-05 -2.3722057e-05 -3.4930336e-05 2.8794049e-06 -403.86336 0 1394600 -403.86336 -403.86336 -2.6279206e-09 8.3520296e-08 -2.4049459e-08 -6.7354599e-08 -403.86336 0 1394659 -403.86336 -403.86336 -2.9111315e-09 -2.3164593e-09 -1.9820812e-09 -4.4348539e-09 -403.86336 0 Loop time of 18.7034 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 = -403.861290422 -403.863357127 -403.863357127 Force two-norm initial, final = 0.879085 6.01318e-12 Force max component initial, final = 0.786244 3.79303e-12 Final line search alpha, max atom move = 1 3.79303e-12 Iterations, force evaluations = 903 1805 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.432 | 16.432 | 16.432 | 0.0 | 87.85 Neigh | 0.62864 | 0.62864 | 0.62864 | 0.0 | 3.36 Comm | 0.43139 | 0.43139 | 0.43139 | 0.0 | 2.31 Output | 0.0004375 | 0.0004375 | 0.0004375 | 0.0 | 0.00 Modify | 0.0020306 | 0.0020306 | 0.0020306 | 0.0 | 0.01 Other | | 1.209 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1394659 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1394659 -403.7989 -403.7989 131.09254 -268.32459 4.2497592 657.35245 -403.7989 0 1394700 -403.79994 -403.79994 -10.278207 -7.6080724 -8.1715897 -15.054959 -403.79994 0 1394800 -403.79999 -403.79999 1.9221415 3.1720768 2.3597005 0.23464719 -403.79999 0 1394900 -403.79999 -403.79999 -0.4361688 -0.22811157 -0.21458551 -0.86580932 -403.79999 0 1395000 -403.79999 -403.79999 0.0090457712 0.29122128 -0.18466035 -0.079423614 -403.79999 0 1395100 -403.79999 -403.79999 -0.053469264 -0.031964985 -0.033868058 -0.094574749 -403.79999 0 1395159 -403.79999 -403.79999 0.035865504 0.056314491 0.055895219 -0.0046131987 -403.79999 0 Loop time of 10.4249 on 1 procs for 500 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.79890159 -403.799987314 -403.799987314 Force two-norm initial, final = 0.631588 6.85844e-05 Force max component initial, final = 0.562362 4.81878e-05 Final line search alpha, max atom move = 1 4.81878e-05 Iterations, force evaluations = 500 1000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1408 | 9.1408 | 9.1408 | 0.0 | 87.68 Neigh | 0.39093 | 0.39093 | 0.39093 | 0.0 | 3.75 Comm | 0.28992 | 0.28992 | 0.28992 | 0.0 | 2.78 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.00 Modify | 0.021531 | 0.021531 | 0.021531 | 0.0 | 0.21 Other | | 0.5815 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 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 : 1395159 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1395159 -403.76156 -403.76156 80.023449 -157.16707 1.5072608 395.73015 -403.76156 0 1395200 -403.76193 -403.76193 3.277526 -0.071151858 4.4810345 5.4226953 -403.76193 0 1395300 -403.76195 -403.76195 4.6019727 3.8661665 6.4403428 3.4994087 -403.76195 0 1395400 -403.76196 -403.76196 -3.6709771 -4.8733591 -7.0339314 0.89435906 -403.76196 0 1395500 -403.76196 -403.76196 0.093355686 -0.74321358 0.54393842 0.47934221 -403.76196 0 1395600 -403.76196 -403.76196 -0.1992829 -0.24575745 -0.65345101 0.30135976 -403.76196 0 1395700 -403.76196 -403.76196 0.075690427 0.092134681 0.10140118 0.033535417 -403.76196 0 1395800 -403.76196 -403.76196 -0.019162 0.023542481 -0.031523708 -0.049504774 -403.76196 0 1395900 -403.76196 -403.76196 2.080162e-05 2.8900264e-05 1.6906611e-05 1.6597986e-05 -403.76196 0 1396000 -403.76196 -403.76196 1.2670814e-06 2.9226693e-06 -2.4999894e-07 1.1285739e-06 -403.76196 0 1396100 -403.76196 -403.76196 3.7919911e-09 6.9376416e-09 7.2979047e-10 3.7085412e-09 -403.76196 0 1396149 -403.76196 -403.76196 3.809513e-09 1.1678498e-08 -1.2217115e-08 1.1967155e-08 -403.76196 0 Loop time of 20.1258 on 1 procs for 990 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.761557994 -403.761955512 -403.761955512 Force two-norm initial, final = 0.378963 1.78545e-11 Force max component initial, final = 0.33859 1.04536e-11 Final line search alpha, max atom move = 1 1.04536e-11 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.191 | 18.191 | 18.191 | 0.0 | 90.39 Neigh | 0.19305 | 0.19305 | 0.19305 | 0.0 | 0.96 Comm | 0.37764 | 0.37764 | 0.37764 | 0.0 | 1.88 Output | 0.00049496 | 0.00049496 | 0.00049496 | 0.0 | 0.00 Modify | 0.0022318 | 0.0022318 | 0.0022318 | 0.0 | 0.01 Other | | 1.361 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1396149 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396149 -403.74996 -403.74996 24.419663 -48.015135 -0.27980127 121.55392 -403.74996 0 1396200 -403.75 -403.75 -8.4830324 -8.3737396 -10.983554 -6.0918033 -403.75 0 1396300 -403.75001 -403.75001 1.1303075 1.0217813 1.2141302 1.1550111 -403.75001 0 1396400 -403.75001 -403.75001 0.40651551 0.35085916 0.22833184 0.64035553 -403.75001 0 1396500 -403.75001 -403.75001 -0.029138204 -0.015336853 -0.030929838 -0.04114792 -403.75001 0 1396600 -403.75001 -403.75001 -0.0059753832 0.0088912701 0.021202272 -0.048019691 -403.75001 0 1396700 -403.75001 -403.75001 0.00048091114 0.0086917417 0.0059759759 -0.013224984 -403.75001 0 1396779 -403.75001 -403.75001 0.0068507953 0.007408644 0.0089330856 0.0042106563 -403.75001 0 Loop time of 12.7217 on 1 procs for 630 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.749955336 -403.750006196 -403.750006196 Force two-norm initial, final = 0.117946 1.15212e-05 Force max component initial, final = 0.104012 7.64405e-06 Final line search alpha, max atom move = 1 7.64405e-06 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.308 | 11.308 | 11.308 | 0.0 | 88.89 Neigh | 0.17565 | 0.17565 | 0.17565 | 0.0 | 1.38 Comm | 0.24395 | 0.24395 | 0.24395 | 0.0 | 1.92 Output | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.00 Modify | 0.0013967 | 0.0013967 | 0.0013967 | 0.0 | 0.01 Other | | 0.9923 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 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 : 1396779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1396779 -403.76419 -403.76419 -15.370649 78.960662 -0.7791393 -124.29347 -403.76419 0 1396800 -403.76425 -403.76425 -1.1021281 -1.3614411 -1.5285287 -0.41641449 -403.76425 0 1396900 -403.76426 -403.76426 0.45385976 0.35906587 1.6987917 -0.69627825 -403.76426 0 1397000 -403.76426 -403.76426 -0.48418295 -0.27477368 -0.98943192 -0.18834325 -403.76426 0 1397100 -403.76426 -403.76426 0.19880872 -0.54139036 0.25734819 0.88046833 -403.76426 0 1397200 -403.76426 -403.76426 0.0018476535 -0.085459507 -0.22868665 0.31968912 -403.76426 0 1397300 -403.76426 -403.76426 0.0027039957 -0.010534389 -0.0057960289 0.024442405 -403.76426 0 1397400 -403.76426 -403.76426 7.5669766e-06 9.1563819e-06 6.3362155e-06 7.2083325e-06 -403.76426 0 1397484 -403.76426 -403.76426 -7.856332e-09 -5.5647999e-09 -9.9043511e-10 -1.7013761e-08 -403.76426 0 Loop time of 14.1955 on 1 procs for 705 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.764193394 -403.764257933 -403.764257933 Force two-norm initial, final = 0.133196 1.58909e-10 Force max component initial, final = 0.106359 3.21856e-11 Final line search alpha, max atom move = 1 3.21856e-11 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.815 | 12.815 | 12.815 | 0.0 | 90.28 Neigh | 0.054749 | 0.054749 | 0.054749 | 0.0 | 0.39 Comm | 0.45384 | 0.45384 | 0.45384 | 0.0 | 3.20 Output | 0.00037551 | 0.00037551 | 0.00037551 | 0.0 | 0.00 Modify | 0.0015776 | 0.0015776 | 0.0015776 | 0.0 | 0.01 Other | | 0.8698 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43332 ave 43332 max 43332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43332 Ave neighs/atom = 373.552 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 : 1397484 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1397484 -403.80428 -403.80428 -79.59735 167.01236 -2.9544798 -402.84993 -403.80428 0 1397500 -403.80462 -403.80462 26.683298 37.765755 40.154325 2.1298127 -403.80462 0 1397600 -403.80471 -403.80471 5.4831134 6.5348368 -4.9479987 14.862502 -403.80471 0 1397700 -403.80472 -403.80472 -0.87358507 2.2284346 -2.406795 -2.4423948 -403.80472 0 1397800 -403.80472 -403.80472 -0.84511059 -1.1794005 -0.90326235 -0.45266896 -403.80472 0 1397900 -403.80472 -403.80472 -0.11265484 -0.2597048 -0.10787078 0.029611068 -403.80472 0 1398000 -403.80472 -403.80472 -0.0096118344 -0.030157297 0.0017488005 -0.00042700708 -403.80472 0 1398100 -403.80472 -403.80472 0.045339097 0.082073411 0.081108497 -0.027164616 -403.80472 0 1398200 -403.80472 -403.80472 -0.017032477 0.0046547028 -0.040017711 -0.015734422 -403.80472 0 1398300 -403.80472 -403.80472 4.3598836e-06 -3.7165232e-05 4.0832842e-05 9.4120404e-06 -403.80472 0 1398393 -403.80472 -403.80472 9.677616e-09 2.3765192e-08 5.9031033e-09 -6.3544709e-10 -403.80472 0 Loop time of 19.1934 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 = -403.804280098 -403.804716254 -403.804716254 Force two-norm initial, final = 0.388721 3.26894e-11 Force max component initial, final = 0.344715 2.03326e-11 Final line search alpha, max atom move = 1 2.03326e-11 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.587 | 16.587 | 16.587 | 0.0 | 86.42 Neigh | 1.0157 | 1.0157 | 1.0157 | 0.0 | 5.29 Comm | 0.46018 | 0.46018 | 0.46018 | 0.0 | 2.40 Output | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.00 Modify | 0.0020478 | 0.0020478 | 0.0020478 | 0.0 | 0.01 Other | | 1.128 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43352 ave 43352 max 43352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43352 Ave neighs/atom = 373.724 Neighbor list builds = 114 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1398393 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1398393 -403.86939 -403.86939 -134.82479 267.25255 -9.5783963 -662.14854 -403.86939 0 1398400 -403.87018 -403.87018 82.229542 26.041848 14.524455 206.12232 -403.87018 0 1398500 -403.87051 -403.87051 2.3772575 4.416398 -2.4506003 5.1659748 -403.87051 0 1398600 -403.87053 -403.87053 -2.8373189 0.050889949 -5.8577655 -2.7050811 -403.87053 0 1398700 -403.87053 -403.87053 0.58665731 -3.4761385 2.3661662 2.8699442 -403.87053 0 1398800 -403.87053 -403.87053 0.083854628 0.0092767067 0.28741513 -0.045127951 -403.87053 0 1398900 -403.87053 -403.87053 0.80141786 0.78170651 0.30761959 1.3149275 -403.87053 0 1399000 -403.87053 -403.87053 -0.042599651 0.022941719 -0.083559995 -0.067180678 -403.87053 0 1399100 -403.87053 -403.87053 -0.0049477718 -0.01760768 -0.0078168105 0.010581175 -403.87053 0 1399200 -403.87053 -403.87053 1.0301452e-05 -4.1545247e-06 -1.2637921e-05 4.7696802e-05 -403.87053 0 1399300 -403.87053 -403.87053 -3.6803482e-08 -7.532342e-08 -2.0110464e-08 -1.4976562e-08 -403.87053 0 1399377 -403.87053 -403.87053 -3.9625939e-08 4.0037873e-08 -2.4140474e-08 -1.3477522e-07 -403.87053 0 Loop time of 20.6795 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 = -403.869386644 -403.870528468 -403.870528468 Force two-norm initial, final = 0.635373 1.22502e-10 Force max component initial, final = 0.566544 1.15322e-10 Final line search alpha, max atom move = 1 1.15322e-10 Iterations, force evaluations = 984 1968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.058 | 18.058 | 18.058 | 0.0 | 87.33 Neigh | 0.85749 | 0.85749 | 0.85749 | 0.0 | 4.15 Comm | 0.32267 | 0.32267 | 0.32267 | 0.0 | 1.56 Output | 0.0004487 | 0.0004487 | 0.0004487 | 0.0 | 0.00 Modify | 0.0021772 | 0.0021772 | 0.0021772 | 0.0 | 0.01 Other | | 1.438 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43332 ave 43332 max 43332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43332 Ave neighs/atom = 373.552 Neighbor list builds = 102 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1399377 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1399377 -403.9583 -403.9583 -168.16176 377.52333 8.49743 -890.50605 -403.9583 0 1399400 -403.96016 -403.96016 -20.716118 45.646806 -30.671439 -77.123722 -403.96016 0 1399500 -403.96036 -403.96036 25.349282 19.643176 23.73645 32.668219 -403.96036 0 1399600 -403.96037 -403.96037 2.6963115 6.2479679 3.9002176 -2.0592512 -403.96037 0 1399700 -403.96037 -403.96037 -0.31564103 -0.34812381 0.083261754 -0.68206103 -403.96037 0 1399800 -403.96037 -403.96037 -0.27970932 -0.19317897 0.050348104 -0.69629708 -403.96037 0 1399900 -403.96037 -403.96037 -0.001667049 0.029202939 -0.016418353 -0.017785733 -403.96037 0 1400000 -403.96037 -403.96037 -0.11240727 -0.074582145 -0.17397411 -0.088665556 -403.96037 0 1400100 -403.96037 -403.96037 -0.0031819509 -0.012597575 0.0033972501 -0.00034552805 -403.96037 0 1400200 -403.96037 -403.96037 -0.0068101633 0.0011746617 -0.014074289 -0.0075308622 -403.96037 0 1400300 -403.96037 -403.96037 0.0011107461 -0.00087372501 0.001711839 0.0024941243 -403.96037 0 1400400 -403.96037 -403.96037 -0.00025384543 -0.0012161959 0.0015374502 -0.0010827906 -403.96037 0 1400500 -403.96037 -403.96037 -2.1890227e-05 -2.0185393e-05 -2.688319e-05 -1.8602098e-05 -403.96037 0 1400600 -403.96037 -403.96037 -1.4289667e-08 -5.6853459e-08 1.807706e-08 -4.0926015e-09 -403.96037 0 1400700 -403.96037 -403.96037 7.5815194e-09 5.0280413e-09 1.5932376e-08 1.7841411e-09 -403.96037 0 1400721 -403.96037 -403.96037 -2.6410087e-08 -1.6522804e-08 -1.0275861e-08 -5.2431595e-08 -403.96037 0 Loop time of 28.0484 on 1 procs for 1344 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.958295365 -403.960374148 -403.960374148 Force two-norm initial, final = 0.860013 4.80832e-11 Force max component initial, final = 0.761828 4.48592e-11 Final line search alpha, max atom move = 1 4.48592e-11 Iterations, force evaluations = 1344 2688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.684 | 24.684 | 24.684 | 0.0 | 88.01 Neigh | 1.0932 | 1.0932 | 1.0932 | 0.0 | 3.90 Comm | 0.57484 | 0.57484 | 0.57484 | 0.0 | 2.05 Output | 0.021097 | 0.021097 | 0.021097 | 0.0 | 0.08 Modify | 0.0031354 | 0.0031354 | 0.0031354 | 0.0 | 0.01 Other | | 1.672 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43328 ave 43328 max 43328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43328 Ave neighs/atom = 373.517 Neighbor list builds = 128 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1400721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1400721 -404.06911 -404.06911 -224.60434 417.55571 12.518305 -1103.887 -404.06911 0 1400800 -404.07229 -404.07229 -4.2247869 -20.759942 57.552066 -49.466485 -404.07229 0 1400900 -404.07232 -404.07232 2.1294871 2.5488146 1.3911182 2.4485285 -404.07232 0 1401000 -404.07232 -404.07232 1.4433254 -0.76332118 -1.239833 6.3331304 -404.07232 0 1401100 -404.07233 -404.07233 -0.51006309 -1.606212 -0.53711504 0.61313781 -404.07233 0 1401200 -404.07233 -404.07233 -0.21398328 -0.28218578 -0.91802054 0.55825648 -404.07233 0 1401300 -404.07233 -404.07233 0.10685313 0.093408625 0.10713414 0.12001663 -404.07233 0 1401400 -404.07233 -404.07233 0.0094257254 -0.046088933 0.093377525 -0.019011416 -404.07233 0 1401500 -404.07233 -404.07233 -0.012122769 -0.0028055109 -0.031914733 -0.0016480623 -404.07233 0 1401562 -404.07233 -404.07233 0.00025902533 -0.0033227757 0.0017038215 0.0023960302 -404.07233 0 Loop time of 17.7415 on 1 procs for 841 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.069107446 -404.072326175 -404.072326175 Force two-norm initial, final = 1.05022 6.75545e-06 Force max component initial, final = 0.944213 2.84104e-06 Final line search alpha, max atom move = 1 2.84104e-06 Iterations, force evaluations = 841 1682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.512 | 15.512 | 15.512 | 0.0 | 87.43 Neigh | 0.77082 | 0.77082 | 0.77082 | 0.0 | 4.34 Comm | 0.35535 | 0.35535 | 0.35535 | 0.0 | 2.00 Output | 0.00041199 | 0.00041199 | 0.00041199 | 0.0 | 0.00 Modify | 0.0019703 | 0.0019703 | 0.0019703 | 0.0 | 0.01 Other | | 1.101 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43300 ave 43300 max 43300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43300 Ave neighs/atom = 373.276 Neighbor list builds = 87 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1401562 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1401562 -404.19875 -404.19875 -264.24319 466.37634 14.037415 -1273.1433 -404.19875 0 1401600 -404.20292 -404.20292 17.290497 11.097855 37.844111 2.9295259 -404.20292 0 1401700 -404.20312 -404.20312 -3.5363936 -4.2742532 -3.6720212 -2.6629063 -404.20312 0 1401800 -404.20312 -404.20312 -0.24097409 -0.1899683 0.70495021 -1.2379042 -404.20312 0 1401900 -404.20312 -404.20312 -1.2043863 -0.15488152 0.17578358 -3.6340611 -404.20312 0 1402000 -404.20312 -404.20312 0.58025537 1.0092625 1.8166823 -1.0851787 -404.20312 0 1402100 -404.20312 -404.20312 0.049521833 0.40366006 0.051784401 -0.30687896 -404.20312 0 1402200 -404.20312 -404.20312 -0.15000441 -0.20864451 0.044706192 -0.28607491 -404.20312 0 1402300 -404.20312 -404.20312 0.019636432 0.12363635 -0.14504035 0.080313295 -404.20312 0 1402400 -404.20312 -404.20312 0.010774076 -0.0042785672 -0.0045205492 0.041121344 -404.20312 0 1402500 -404.20312 -404.20312 -0.0025838935 -0.0054905616 -0.005599897 0.0033387782 -404.20312 0 1402600 -404.20312 -404.20312 0.018382799 0.065210057 0.010463127 -0.020524789 -404.20312 0 1402700 -404.20312 -404.20312 0.0010813981 0.0012693277 0.0019973557 -2.2489053e-05 -404.20312 0 1402800 -404.20312 -404.20312 -1.9772603e-05 -6.5378474e-06 -3.3770796e-05 -1.9009164e-05 -404.20312 0 1402900 -404.20312 -404.20312 -5.94521e-08 5.3286752e-08 -1.2893488e-07 -1.0270817e-07 -404.20312 0 1402934 -404.20312 -404.20312 -3.615673e-09 -2.4566921e-09 -1.1523395e-09 -7.2379874e-09 -404.20312 0 Loop time of 28.4756 on 1 procs for 1372 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.198753946 -404.203119179 -404.203119179 Force two-norm initial, final = 1.20706 7.73174e-12 Force max component initial, final = 1.08875 6.1905e-12 Final line search alpha, max atom move = 1 6.1905e-12 Iterations, force evaluations = 1372 2744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.286 | 25.286 | 25.286 | 0.0 | 88.80 Neigh | 0.78682 | 0.78682 | 0.78682 | 0.0 | 2.76 Comm | 0.71243 | 0.71243 | 0.71243 | 0.0 | 2.50 Output | 0.00070953 | 0.00070953 | 0.00070953 | 0.0 | 0.00 Modify | 0.0031228 | 0.0031228 | 0.0031228 | 0.0 | 0.01 Other | | 1.687 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43324 ave 43324 max 43324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43324 Ave neighs/atom = 373.483 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 : 1402934 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1402934 -404.34308 -404.34308 -273.47009 517.45429 32.535897 -1370.4005 -404.34308 0 1403000 -404.34824 -404.34824 11.537716 67.501361 -65.25634 32.368127 -404.34824 0 1403100 -404.34837 -404.34837 6.0628048 -2.5494992 8.1102334 12.62768 -404.34837 0 1403200 -404.34837 -404.34837 1.2011091 -3.3458112 2.2868796 4.662259 -404.34837 0 1403300 -404.34837 -404.34837 0.036439158 0.075365094 0.30509616 -0.27114378 -404.34837 0 1403400 -404.34837 -404.34837 -0.0039908234 0.16027055 0.30374455 -0.47598756 -404.34837 0 1403500 -404.34837 -404.34837 -0.048830916 -0.051988814 -0.052284561 -0.042219373 -404.34837 0 1403600 -404.34837 -404.34837 0.09651802 0.10698003 0.10768395 0.074890085 -404.34837 0 1403700 -404.34837 -404.34837 0.00020265964 -0.010014674 0.0073195622 0.0033030903 -404.34837 0 1403800 -404.34837 -404.34837 -1.2061343e-07 -9.7152079e-08 -1.4141106e-07 -1.2327714e-07 -404.34837 0 1403892 -404.34837 -404.34837 4.9125216e-09 2.0855167e-08 -2.6165364e-08 2.0047762e-08 -404.34837 0 Loop time of 20.1305 on 1 procs for 958 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.343082131 -404.348374301 -404.348374301 Force two-norm initial, final = 1.3058 3.4715e-11 Force max component initial, final = 1.17161 2.23654e-11 Final line search alpha, max atom move = 1 2.23654e-11 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.696 | 17.696 | 17.696 | 0.0 | 87.90 Neigh | 0.79806 | 0.79806 | 0.79806 | 0.0 | 3.96 Comm | 0.48708 | 0.48708 | 0.48708 | 0.0 | 2.42 Output | 0.020802 | 0.020802 | 0.020802 | 0.0 | 0.10 Modify | 0.022687 | 0.022687 | 0.022687 | 0.0 | 0.11 Other | | 1.106 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7236 ave 7236 max 7236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43304 ave 43304 max 43304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43304 Ave neighs/atom = 373.31 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 : 1403892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1403892 -404.4964 -404.4964 -299.17813 492.00937 43.054737 -1432.5985 -404.4964 0 1403900 -404.50039 -404.50039 -7.6246948 -125.81042 194.76157 -91.825242 -404.50039 0 1404000 -404.50229 -404.50229 -19.815957 -49.55397 0.99940676 -10.893309 -404.50229 0 1404100 -404.50239 -404.50239 -2.8034992 6.2052256 -14.848389 0.2326655 -404.50239 0 1404200 -404.50239 -404.50239 -1.7322348 -0.73135984 -1.6650999 -2.8002447 -404.50239 0 1404300 -404.5024 -404.5024 -3.0044781 -2.6926672 1.8309548 -8.1517218 -404.5024 0 1404400 -404.5024 -404.5024 -0.7470046 -1.7562114 -1.0056702 0.52086773 -404.5024 0 1404500 -404.5024 -404.5024 -0.87772774 0.25060214 -0.91410374 -1.9696816 -404.5024 0 1404600 -404.5024 -404.5024 -0.0091178769 0.077384757 0.014519358 -0.11925775 -404.5024 0 1404700 -404.5024 -404.5024 0.49568601 0.1978335 1.147372 0.14185256 -404.5024 0 1404800 -404.5024 -404.5024 -0.37183903 -0.50542782 -0.45135848 -0.15873077 -404.5024 0 1404900 -404.5024 -404.5024 -0.44918858 -0.56249054 -0.63382662 -0.15124859 -404.5024 0 1405000 -404.5024 -404.5024 -0.11699101 -0.11121809 0.015765398 -0.25552033 -404.5024 0 1405100 -404.5024 -404.5024 -0.026787425 0.0099721016 0.016569251 -0.10690363 -404.5024 0 1405200 -404.5024 -404.5024 -0.00079438665 0.00022904862 0.0011684183 -0.0037806268 -404.5024 0 1405300 -404.5024 -404.5024 0.00019961464 0.00030143675 0.00030157837 -4.1711939e-06 -404.5024 0 1405400 -404.5024 -404.5024 -3.8628805e-08 -2.1297958e-08 -4.4884405e-08 -4.9704052e-08 -404.5024 0 1405412 -404.5024 -404.5024 -8.1940583e-08 -4.2641605e-08 -1.5683063e-07 -4.6349517e-08 -404.5024 0 Loop time of 31.6993 on 1 procs for 1520 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.496404417 -404.502396799 -404.502396799 Force two-norm initial, final = 1.3523 1.45127e-10 Force max component initial, final = 1.22445 1.34012e-10 Final line search alpha, max atom move = 1 1.34012e-10 Iterations, force evaluations = 1520 3040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.862 | 27.862 | 27.862 | 0.0 | 87.90 Neigh | 1.1134 | 1.1134 | 1.1134 | 0.0 | 3.51 Comm | 0.74766 | 0.74766 | 0.74766 | 0.0 | 2.36 Output | 0.021117 | 0.021117 | 0.021117 | 0.0 | 0.07 Modify | 0.064763 | 0.064763 | 0.064763 | 0.0 | 0.20 Other | | 1.89 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43360 ave 43360 max 43360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43360 Ave neighs/atom = 373.793 Neighbor list builds = 130 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 : 1405412 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1405412 -404.65222 -404.65222 -282.62248 483.93574 91.499987 -1423.3032 -404.65222 0 1405500 -404.65818 -404.65818 -46.192816 -18.262029 -77.248688 -43.067732 -404.65818 0 1405600 -404.65828 -404.65828 -2.1896384 5.1160764 3.8303006 -15.515292 -404.65828 0 1405700 -404.65829 -404.65829 1.1862811 0.3933336 0.79582826 2.3696814 -404.65829 0 1405800 -404.65829 -404.65829 0.68435417 0.84771257 -1.1414805 2.3468305 -404.65829 0 1405900 -404.65829 -404.65829 0.31848929 -0.074354325 0.19500393 0.83481826 -404.65829 0 1406000 -404.65829 -404.65829 -0.046245699 -0.022376039 0.0021842202 -0.11854528 -404.65829 0 1406100 -404.65829 -404.65829 -0.18239485 -0.26001605 -0.32126287 0.034094368 -404.65829 0 1406200 -404.65829 -404.65829 1.0970806e-06 3.6983936e-06 4.9823548e-06 -5.3895067e-06 -404.65829 0 1406300 -404.65829 -404.65829 -3.1356212e-08 -1.4616643e-08 -1.4450399e-07 6.5051998e-08 -404.65829 0 1406400 -404.65829 -404.65829 2.348612e-09 1.7556002e-09 4.2719766e-09 1.0182591e-09 -404.65829 0 1406448 -404.65829 -404.65829 -2.6363027e-09 -2.522289e-09 -5.689366e-09 3.0274682e-10 -404.65829 0 Loop time of 21.6675 on 1 procs for 1036 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.652224437 -404.658285661 -404.658285661 Force two-norm initial, final = 1.34458 5.68771e-12 Force max component initial, final = 1.21612 4.86018e-12 Final line search alpha, max atom move = 1 4.86018e-12 Iterations, force evaluations = 1036 2072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.034 | 19.034 | 19.034 | 0.0 | 87.85 Neigh | 0.7054 | 0.7054 | 0.7054 | 0.0 | 3.26 Comm | 0.67248 | 0.67248 | 0.67248 | 0.0 | 3.10 Output | 0.020799 | 0.020799 | 0.020799 | 0.0 | 0.10 Modify | 0.0023563 | 0.0023563 | 0.0023563 | 0.0 | 0.01 Other | | 1.233 | | | 5.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43376 ave 43376 max 43376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43376 Ave neighs/atom = 373.931 Neighbor list builds = 90 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1406448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1406448 -404.80146 -404.80146 -277.06287 390.28491 130.30148 -1351.775 -404.80146 0 1406500 -404.80657 -404.80657 70.74438 78.783219 83.312089 50.137834 -404.80657 0 1406600 -404.80694 -404.80694 -28.431604 34.3807 -44.268177 -75.407336 -404.80694 0 1406700 -404.80697 -404.80697 4.4196789 7.0688789 -2.3297644 8.5199223 -404.80697 0 1406800 -404.80697 -404.80697 0.013469867 -0.26283268 -0.26191322 0.5651555 -404.80697 0 1406900 -404.80697 -404.80697 0.25983226 -0.13215017 0.89296913 0.018677836 -404.80697 0 1407000 -404.80697 -404.80697 0.15310529 0.24382599 0.080081586 0.1354083 -404.80697 0 1407100 -404.80697 -404.80697 0.083282311 0.12081525 -0.048191452 0.17722313 -404.80697 0 1407200 -404.80697 -404.80697 -0.070788221 0.18785075 -0.04641742 -0.35379799 -404.80697 0 1407300 -404.80697 -404.80697 -0.016462047 -0.045818145 -0.061001529 0.057433533 -404.80697 0 1407400 -404.80697 -404.80697 -0.0017986813 0.0019692752 0.0027147776 -0.010080097 -404.80697 0 1407500 -404.80697 -404.80697 0.00027163069 0.00033543705 0.00034339327 0.00013606174 -404.80697 0 1407600 -404.80697 -404.80697 -6.7731552e-08 -1.6039216e-07 -7.0087458e-08 2.7284966e-08 -404.80697 0 1407700 -404.80697 -404.80697 5.017126e-10 -4.2028403e-09 1.6362375e-08 -1.0654397e-08 -404.80697 0 1407754 -404.80697 -404.80697 4.0217191e-09 5.8118015e-10 7.606906e-09 3.877071e-09 -404.80697 0 Loop time of 27.473 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 = -404.801464841 -404.806972901 -404.806972901 Force two-norm initial, final = 1.26264 7.67271e-12 Force max component initial, final = 1.1547 6.49645e-12 Final line search alpha, max atom move = 1 6.49645e-12 Iterations, force evaluations = 1306 2612 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.64 | 23.64 | 23.64 | 0.0 | 86.05 Neigh | 1.1749 | 1.1749 | 1.1749 | 0.0 | 4.28 Comm | 0.84003 | 0.84003 | 0.84003 | 0.0 | 3.06 Output | 0.00066018 | 0.00066018 | 0.00066018 | 0.0 | 0.00 Modify | 0.0029976 | 0.0029976 | 0.0029976 | 0.0 | 0.01 Other | | 1.814 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43416 ave 43416 max 43416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43416 Ave neighs/atom = 374.276 Neighbor list builds = 125 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1407754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1407754 -404.9343 -404.9343 -248.0277 253.78501 178.42539 -1176.2935 -404.9343 0 1407800 -404.93837 -404.93837 60.583973 73.034129 69.783442 38.934348 -404.93837 0 1407900 -404.9386 -404.9386 -10.457571 -6.7602055 7.6876657 -32.300174 -404.9386 0 1408000 -404.93861 -404.93861 2.5526651 -3.9714768 2.2678567 9.3616153 -404.93861 0 1408100 -404.93861 -404.93861 -3.308512 -1.9584283 -3.3501269 -4.6169808 -404.93861 0 1408200 -404.93861 -404.93861 0.28311496 0.21477889 0.21191676 0.42264923 -404.93861 0 1408300 -404.93861 -404.93861 -0.060259566 -0.0073155184 -0.087978188 -0.085484992 -404.93861 0 1408357 -404.93861 -404.93861 0.071695176 0.094311776 0.079421263 0.041352489 -404.93861 0 Loop time of 13.5665 on 1 procs for 603 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.934301362 -404.938609339 -404.938609339 Force two-norm initial, final = 1.08954 0.0001197 Force max component initial, final = 1.00455 8.0511e-05 Final line search alpha, max atom move = 1 8.0511e-05 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.124 | 11.124 | 11.124 | 0.0 | 81.99 Neigh | 1.2998 | 1.2998 | 1.2998 | 0.0 | 9.58 Comm | 0.39548 | 0.39548 | 0.39548 | 0.0 | 2.92 Output | 0.00032544 | 0.00032544 | 0.00032544 | 0.0 | 0.00 Modify | 0.0014036 | 0.0014036 | 0.0014036 | 0.0 | 0.01 Other | | 0.7459 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43422 ave 43422 max 43422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43422 Ave neighs/atom = 374.328 Neighbor list builds = 156 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 : 1408357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1408357 -405.04121 -405.04121 -209.54601 106.66376 214.32725 -949.62903 -405.04121 0 1408400 -405.04379 -405.04379 -28.627545 5.3190571 -128.73916 37.537471 -405.04379 0 1408500 -405.044 -405.044 6.985997 -12.503133 36.411922 -2.9507979 -405.044 0 1408600 -405.04401 -405.04401 -1.2855338 1.7055079 -6.1415503 0.57944104 -405.04401 0 1408700 -405.04401 -405.04401 -1.906505 -4.2830468 -2.7510467 1.3145786 -405.04401 0 1408800 -405.04401 -405.04401 -0.35237447 -0.98318188 0.34649969 -0.42044124 -405.04401 0 1408900 -405.04401 -405.04401 0.046931021 0.049359068 0.045252997 0.046180998 -405.04401 0 1409000 -405.04401 -405.04401 0.01777711 0.0042197775 0.013490858 0.035620694 -405.04401 0 1409100 -405.04401 -405.04401 -0.00029134155 -0.00025583286 -0.00034921654 -0.00026897526 -405.04401 0 1409200 -405.04401 -405.04401 6.3970561e-08 3.5253589e-07 5.615953e-07 -7.2221951e-07 -405.04401 0 1409297 -405.04401 -405.04401 8.1964626e-09 1.0330348e-08 8.2051988e-10 1.343852e-08 -405.04401 0 Loop time of 19.9938 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 = -405.04120884 -405.044014885 -405.044014885 Force two-norm initial, final = 0.8768 1.78828e-11 Force max component initial, final = 0.810811 1.14759e-11 Final line search alpha, max atom move = 1 1.14759e-11 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.247 | 17.247 | 17.247 | 0.0 | 86.26 Neigh | 0.89114 | 0.89114 | 0.89114 | 0.0 | 4.46 Comm | 0.56048 | 0.56048 | 0.56048 | 0.0 | 2.80 Output | 0.00045729 | 0.00045729 | 0.00045729 | 0.0 | 0.00 Modify | 0.0021272 | 0.0021272 | 0.0021272 | 0.0 | 0.01 Other | | 1.293 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43428 ave 43428 max 43428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43428 Ave neighs/atom = 374.379 Neighbor list builds = 114 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 : 1409297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1409297 -405.11423 -405.11423 -135.99356 -57.288748 290.08166 -640.77358 -405.11423 0 1409300 -405.1146 -405.1146 -106.05032 589.07536 -428.06056 -479.16577 -405.1146 0 1409400 -405.11552 -405.11552 5.7515403 11.979554 -24.577355 29.852422 -405.11552 0 1409500 -405.11554 -405.11554 -0.35216161 -1.7100709 -1.7950109 2.448597 -405.11554 0 1409600 -405.11554 -405.11554 1.0990631 2.4992229 1.2105256 -0.41255928 -405.11554 0 1409700 -405.11554 -405.11554 0.097579514 0.17109619 0.092421164 0.029221183 -405.11554 0 1409800 -405.11554 -405.11554 -0.033963755 -0.00047323106 -0.14642482 0.045006785 -405.11554 0 1409900 -405.11554 -405.11554 -0.094507258 -0.25912817 -0.076590654 0.052197045 -405.11554 0 1410000 -405.11554 -405.11554 -0.20512888 -0.32576901 -0.090662399 -0.19895522 -405.11554 0 1410100 -405.11554 -405.11554 0.00053399481 0.0052677635 -0.0045734564 0.00090767735 -405.11554 0 1410200 -405.11554 -405.11554 7.0081207e-05 0.00064466588 -0.0025936112 0.0021591889 -405.11554 0 1410300 -405.11554 -405.11554 3.5114048e-05 -0.00041227843 -0.00027456346 0.00079218404 -405.11554 0 1410400 -405.11554 -405.11554 3.8262482e-06 8.9991843e-07 6.6509923e-06 3.9278338e-06 -405.11554 0 1410498 -405.11554 -405.11554 -6.475263e-10 4.9060483e-09 -1.782431e-08 1.0975683e-08 -405.11554 0 Loop time of 24.9416 on 1 procs for 1201 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.114226699 -405.115539085 -405.115539085 Force two-norm initial, final = 0.62875 1.94308e-11 Force max component initial, final = 0.54701 1.52126e-11 Final line search alpha, max atom move = 1 1.52126e-11 Iterations, force evaluations = 1201 2402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.041 | 22.041 | 22.041 | 0.0 | 88.37 Neigh | 0.6079 | 0.6079 | 0.6079 | 0.0 | 2.44 Comm | 0.63024 | 0.63024 | 0.63024 | 0.0 | 2.53 Output | 0.020941 | 0.020941 | 0.020941 | 0.0 | 0.08 Modify | 0.0027084 | 0.0027084 | 0.0027084 | 0.0 | 0.01 Other | | 1.639 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43416 ave 43416 max 43416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43416 Ave neighs/atom = 374.276 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1410498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1410498 -405.14892 -405.14892 -70.4483 -258.83899 342.97125 -295.47716 -405.14892 0 1410500 -405.14898 -405.14898 -43.315927 -20.673042 -109.89837 0.62363601 -405.14898 0 1410600 -405.14925 -405.14925 3.5018066 -8.6550905 -3.4686568 22.629167 -405.14925 0 1410700 -405.14926 -405.14926 0.79245674 -3.3985941 4.3537711 1.4221932 -405.14926 0 1410800 -405.14926 -405.14926 2.1843969 5.6220145 1.2933546 -0.36217827 -405.14926 0 1410900 -405.14926 -405.14926 -0.58405438 -0.10138448 -0.88021067 -0.77056798 -405.14926 0 1411000 -405.14926 -405.14926 0.32986255 0.18348709 0.35634261 0.44975796 -405.14926 0 1411100 -405.14926 -405.14926 -0.14764735 -0.18502327 -0.0052836786 -0.25263508 -405.14926 0 1411200 -405.14926 -405.14926 -0.018936791 0.00094851717 -0.049332862 -0.0084260272 -405.14926 0 1411266 -405.14926 -405.14926 -0.0090014262 0.0001539367 0.0051885894 -0.032346805 -405.14926 0 Loop time of 16.2399 on 1 procs for 768 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.148918825 -405.149261609 -405.149261609 Force two-norm initial, final = 0.453695 2.80727e-05 Force max component initial, final = 0.292753 2.76119e-05 Final line search alpha, max atom move = 1 2.76119e-05 Iterations, force evaluations = 768 1536 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.874 | 13.874 | 13.874 | 0.0 | 85.43 Neigh | 0.65121 | 0.65121 | 0.65121 | 0.0 | 4.01 Comm | 0.5229 | 0.5229 | 0.5229 | 0.0 | 3.22 Output | 0.00038075 | 0.00038075 | 0.00038075 | 0.0 | 0.00 Modify | 0.0017433 | 0.0017433 | 0.0017433 | 0.0 | 0.01 Other | | 1.19 | | | 7.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43386 ave 43386 max 43386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43386 Ave neighs/atom = 374.017 Neighbor list builds = 78 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1411266 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411266 -405.14529 -405.14529 -3.7451197 -402.67073 387.17108 4.264293 -405.14529 0 1411300 -405.14539 -405.14539 0.028475833 -10.222942 3.6449484 6.6634206 -405.14539 0 1411400 -405.14539 -405.14539 0.63245865 1.5331042 1.0842042 -0.71993243 -405.14539 0 1411500 -405.14539 -405.14539 -0.49442107 0.47283072 -0.54978375 -1.4063102 -405.14539 0 1411600 -405.14539 -405.14539 -0.1383018 -0.2663902 0.21602845 -0.36454366 -405.14539 0 1411700 -405.14539 -405.14539 0.36455927 0.38845637 0.48011315 0.22510828 -405.14539 0 1411800 -405.14539 -405.14539 0.009217273 0.0047053888 0.005082745 0.017863685 -405.14539 0 1411898 -405.14539 -405.14539 -0.00054727168 0.0004899653 0.00021177762 -0.002343558 -405.14539 0 Loop time of 12.8919 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 = -405.145294116 -405.145394657 -405.145394657 Force two-norm initial, final = 0.477626 2.63578e-06 Force max component initial, final = 0.343693 2.00029e-06 Final line search alpha, max atom move = 1 2.00029e-06 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.343 | 11.343 | 11.343 | 0.0 | 87.99 Neigh | 0.054851 | 0.054851 | 0.054851 | 0.0 | 0.43 Comm | 0.4518 | 0.4518 | 0.4518 | 0.0 | 3.50 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.00 Modify | 0.021799 | 0.021799 | 0.021799 | 0.0 | 0.17 Other | | 1.02 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43399 ave 43399 max 43399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43399 Ave neighs/atom = 374.129 Neighbor list builds = 10 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1411898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1411898 -405.10841 -405.10841 70.05161 -524.36526 412.60144 321.91864 -405.10841 0 1411900 -405.10854 -405.10854 44.84136 105.03489 18.779035 10.710156 -405.10854 0 1412000 -405.10888 -405.10888 -1.6891305 1.2374655 -11.476516 5.1716586 -405.10888 0 1412100 -405.10889 -405.10889 2.5455254 0.60286208 -0.39911166 7.4328257 -405.10889 0 1412200 -405.10889 -405.10889 -1.7117597 -0.93468191 -3.4122615 -0.78833581 -405.10889 0 1412300 -405.10889 -405.10889 1.3683603 1.498987 2.3819811 0.22411282 -405.10889 0 1412400 -405.10889 -405.10889 -0.25014174 -0.26154156 -0.062045996 -0.42683765 -405.10889 0 1412500 -405.10889 -405.10889 0.03016453 0.015646733 -0.028530767 0.10337762 -405.10889 0 1412600 -405.10889 -405.10889 0.0083130775 0.0084502769 0.013179732 0.0033092241 -405.10889 0 1412700 -405.10889 -405.10889 -0.00030459206 8.2682957e-05 -0.0012446934 0.00024823429 -405.10889 0 1412800 -405.10889 -405.10889 -1.8699628e-05 3.292884e-05 1.4627107e-05 -0.00010365483 -405.10889 0 1412879 -405.10889 -405.10889 -2.1112409e-05 -3.7986923e-06 -3.4139817e-05 -2.5398719e-05 -405.10889 0 Loop time of 20.7141 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 = -405.108411918 -405.108886051 -405.108886051 Force two-norm initial, final = 0.640009 3.70036e-08 Force max component initial, final = 0.447564 2.91345e-08 Final line search alpha, max atom move = 1 2.91345e-08 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.816 | 17.816 | 17.816 | 0.0 | 86.01 Neigh | 0.78532 | 0.78532 | 0.78532 | 0.0 | 3.79 Comm | 0.58807 | 0.58807 | 0.58807 | 0.0 | 2.84 Output | 0.00048923 | 0.00048923 | 0.00048923 | 0.0 | 0.00 Modify | 0.022641 | 0.022641 | 0.022641 | 0.0 | 0.11 Other | | 1.502 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43387 ave 43387 max 43387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43387 Ave neighs/atom = 374.026 Neighbor list builds = 112 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1412879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1412879 -405.0465 -405.0465 127.13147 -604.76961 434.19931 551.96471 -405.0465 0 1412900 -405.04747 -405.04747 -60.161556 -44.867885 -88.904311 -46.712471 -405.04747 0 1413000 -405.04764 -405.04764 -49.480964 -53.429366 -54.498661 -40.514863 -405.04764 0 1413100 -405.04766 -405.04766 2.802331 1.309847 1.3567402 5.740406 -405.04766 0 1413200 -405.04766 -405.04766 -2.2513892 -3.0462659 -3.0162288 -0.69167286 -405.04766 0 1413300 -405.04766 -405.04766 -2.6364061 -2.6273783 -2.8625559 -2.419284 -405.04766 0 1413400 -405.04766 -405.04766 0.094533188 0.53688281 0.57353066 -0.82681391 -405.04766 0 1413500 -405.04766 -405.04766 0.029905321 0.020930487 0.14447882 -0.075693343 -405.04766 0 1413600 -405.04766 -405.04766 0.0047091188 0.014593996 0.015293458 -0.015760097 -405.04766 0 1413700 -405.04766 -405.04766 4.4800075e-06 6.4763732e-05 3.5408459e-07 -5.1677795e-05 -405.04766 0 1413800 -405.04766 -405.04766 3.0382963e-07 2.2026988e-07 3.7908043e-07 3.1213858e-07 -405.04766 0 1413830 -405.04766 -405.04766 8.4750691e-09 -4.376621e-08 5.9886374e-08 9.3050437e-09 -405.04766 0 Loop time of 20.9058 on 1 procs for 951 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.046504231 -405.047658141 -405.047658141 Force two-norm initial, final = 0.807548 7.12918e-11 Force max component initial, final = 0.516222 5.11091e-11 Final line search alpha, max atom move = 1 5.11091e-11 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.411 | 17.411 | 17.411 | 0.0 | 83.28 Neigh | 1.8282 | 1.8282 | 1.8282 | 0.0 | 8.74 Comm | 0.5349 | 0.5349 | 0.5349 | 0.0 | 2.56 Output | 0.00048089 | 0.00048089 | 0.00048089 | 0.0 | 0.00 Modify | 0.022619 | 0.022619 | 0.022619 | 0.0 | 0.11 Other | | 1.108 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43382 ave 43382 max 43382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43382 Ave neighs/atom = 373.983 Neighbor list builds = 210 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 : 1413830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1413830 -404.96933 -404.96933 142.67354 -669.48264 406.07876 691.42449 -404.96933 0 1413900 -404.97092 -404.97092 -15.227756 -15.936331 48.30888 -78.055817 -404.97092 0 1414000 -404.97097 -404.97097 -1.0791624 -1.0123975 7.2455713 -9.470661 -404.97097 0 1414100 -404.97097 -404.97097 -0.3519798 -0.010635453 2.3020566 -3.3473605 -404.97097 0 1414200 -404.97097 -404.97097 0.42475003 -0.27251635 -0.16484357 1.71161 -404.97097 0 1414300 -404.97097 -404.97097 0.35716677 0.47561569 0.32237859 0.27350604 -404.97097 0 1414400 -404.97097 -404.97097 -0.03386544 0.18025563 -0.18165927 -0.10019268 -404.97097 0 1414500 -404.97097 -404.97097 -0.11491895 -0.22291171 0.1493929 -0.27123804 -404.97097 0 1414600 -404.97097 -404.97097 -0.01265064 -0.0067780059 -0.023303137 -0.0078707772 -404.97097 0 1414604 -404.97097 -404.97097 0.0045600463 0.015986281 -0.0074994546 0.0051933128 -404.97097 0 Loop time of 16.5228 on 1 procs for 774 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.969326723 -404.970974825 -404.970974825 Force two-norm initial, final = 0.914116 1.91989e-05 Force max component initial, final = 0.590319 1.3655e-05 Final line search alpha, max atom move = 1 1.3655e-05 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.027 | 14.027 | 14.027 | 0.0 | 84.89 Neigh | 0.82024 | 0.82024 | 0.82024 | 0.0 | 4.96 Comm | 0.54425 | 0.54425 | 0.54425 | 0.0 | 3.29 Output | 0.00042439 | 0.00042439 | 0.00042439 | 0.0 | 0.00 Modify | 0.022076 | 0.022076 | 0.022076 | 0.0 | 0.13 Other | | 1.109 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43406 ave 43406 max 43406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43406 Ave neighs/atom = 374.19 Neighbor list builds = 116 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 : 1414604 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1414604 -404.88615 -404.88615 156.42457 -665.90772 368.05406 767.12737 -404.88615 0 1414700 -404.88799 -404.88799 -2.7743876 -14.950367 19.858686 -13.231482 -404.88799 0 1414800 -404.88802 -404.88802 -4.6000304 -4.5908532 -1.7514116 -7.4578263 -404.88802 0 1414900 -404.88802 -404.88802 0.55389213 2.3715669 -0.38117033 -0.32872019 -404.88802 0 1415000 -404.88802 -404.88802 0.4826714 0.33879899 0.29336458 0.81585063 -404.88802 0 1415100 -404.88802 -404.88802 -0.38347911 -0.40243305 -0.022972586 -0.72503168 -404.88802 0 1415200 -404.88802 -404.88802 -0.044769391 -0.069486692 -0.084024004 0.019202525 -404.88802 0 1415300 -404.88802 -404.88802 0.029235697 0.042884778 0.061176589 -0.016354277 -404.88802 0 1415400 -404.88802 -404.88802 -6.2201479e-05 -0.0015371702 0.0012833471 6.721868e-05 -404.88802 0 1415500 -404.88802 -404.88802 -1.0695728e-06 -9.5337025e-07 -1.3430851e-06 -9.122631e-07 -404.88802 0 1415600 -404.88802 -404.88802 -6.8603074e-08 -9.6882643e-08 -5.7638562e-08 -5.1288018e-08 -404.88802 0 1415700 -404.88802 -404.88802 1.6155533e-08 -4.503495e-08 2.1941535e-08 7.1560015e-08 -404.88802 0 1415800 -404.88802 -404.88802 -3.8689881e-10 -2.2043394e-09 3.3448381e-09 -2.3011952e-09 -404.88802 0 1415806 -404.88802 -404.88802 -7.593211e-11 9.6607954e-10 -3.346773e-09 2.1528971e-09 -404.88802 0 Loop time of 24.9843 on 1 procs for 1202 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.886152017 -404.888019105 -404.888019105 Force two-norm initial, final = 0.947738 4.65278e-12 Force max component initial, final = 0.655028 2.85751e-12 Final line search alpha, max atom move = 1 2.85751e-12 Iterations, force evaluations = 1202 2404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.077 | 22.077 | 22.077 | 0.0 | 88.36 Neigh | 0.75919 | 0.75919 | 0.75919 | 0.0 | 3.04 Comm | 0.4667 | 0.4667 | 0.4667 | 0.0 | 1.87 Output | 0.02095 | 0.02095 | 0.02095 | 0.0 | 0.08 Modify | 0.039511 | 0.039511 | 0.039511 | 0.0 | 0.16 Other | | 1.621 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43390 ave 43390 max 43390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43390 Ave neighs/atom = 374.052 Neighbor list builds = 96 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1415806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1415806 -404.80548 -404.80548 159.5519 -607.84306 320.97101 765.52776 -404.80548 0 1415900 -404.80721 -404.80721 14.263987 27.186184 -11.13628 26.742057 -404.80721 0 1416000 -404.80723 -404.80723 2.4616048 0.78730164 0.85443098 5.7430818 -404.80723 0 1416100 -404.80723 -404.80723 -1.0916736 -1.7949678 -2.1976591 0.71760612 -404.80723 0 1416200 -404.80723 -404.80723 -0.51756403 -1.2187274 0.310831 -0.64479566 -404.80723 0 1416300 -404.80723 -404.80723 0.10011978 0.090453328 0.13406017 0.075845837 -404.80723 0 1416400 -404.80723 -404.80723 -0.0034628511 -0.0099468216 0.14572122 -0.14616296 -404.80723 0 1416500 -404.80723 -404.80723 0.018327615 0.032229825 0.048511924 -0.025758905 -404.80723 0 1416600 -404.80723 -404.80723 0.16655307 0.49224631 -1.0549288 1.0623417 -404.80723 0 1416700 -404.80723 -404.80723 0.44809236 0.78153417 0.2324501 0.3302928 -404.80723 0 1416800 -404.80723 -404.80723 0.014881194 -0.056448774 0.058980259 0.042112095 -404.80723 0 1416844 -404.80723 -404.80723 0.054479941 0.038058483 0.088271891 0.037109449 -404.80723 0 Loop time of 21.7129 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 = -404.805476222 -404.807234604 -404.807234604 Force two-norm initial, final = 0.903732 0.000105152 Force max component initial, final = 0.653746 7.538e-05 Final line search alpha, max atom move = 1 7.538e-05 Iterations, force evaluations = 1038 2075 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.802 | 18.802 | 18.802 | 0.0 | 86.60 Neigh | 0.86083 | 0.86083 | 0.86083 | 0.0 | 3.96 Comm | 0.66196 | 0.66196 | 0.66196 | 0.0 | 3.05 Output | 0.00046873 | 0.00046873 | 0.00046873 | 0.0 | 0.00 Modify | 0.018626 | 0.018626 | 0.018626 | 0.0 | 0.09 Other | | 1.369 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43406 ave 43406 max 43406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43406 Ave neighs/atom = 374.19 Neighbor list builds = 105 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1416844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1416844 -404.73393 -404.73393 143.38686 -519.13767 264.63444 684.66382 -404.73393 0 1416900 -404.73525 -404.73525 -8.5015396 -32.839942 -6.6547951 13.990118 -404.73525 0 1417000 -404.7353 -404.7353 5.0239655 -4.9116138 9.9721184 10.011392 -404.7353 0 1417100 -404.73531 -404.73531 2.2030316 -0.5814624 3.4176347 3.7729225 -404.73531 0 1417200 -404.73531 -404.73531 -0.89162486 -2.9420142 -1.757622 2.0247616 -404.73531 0 1417300 -404.73531 -404.73531 0.078740275 0.53320684 0.294134 -0.59112001 -404.73531 0 1417400 -404.73531 -404.73531 0.51271989 0.81590755 0.71902903 0.0032230842 -404.73531 0 1417500 -404.73531 -404.73531 0.34739896 0.60896114 0.60929568 -0.17605994 -404.73531 0 1417600 -404.73531 -404.73531 0.13149631 0.24937785 0.010776129 0.13433496 -404.73531 0 1417700 -404.73531 -404.73531 -0.00088651315 -0.0024734342 -0.001713149 0.0015270438 -404.73531 0 1417749 -404.73531 -404.73531 -0.014012967 -0.020529847 -0.014987281 -0.0065217723 -404.73531 0 Loop time of 19.0707 on 1 procs for 905 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.733930025 -404.735306957 -404.735306957 Force two-norm initial, final = 0.790556 2.2583e-05 Force max component initial, final = 0.584768 1.75406e-05 Final line search alpha, max atom move = 1 1.75406e-05 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.551 | 16.551 | 16.551 | 0.0 | 86.79 Neigh | 0.78801 | 0.78801 | 0.78801 | 0.0 | 4.13 Comm | 0.52475 | 0.52475 | 0.52475 | 0.0 | 2.75 Output | 0.00043654 | 0.00043654 | 0.00043654 | 0.0 | 0.00 Modify | 0.022453 | 0.022453 | 0.022453 | 0.0 | 0.12 Other | | 1.184 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 Neighbor list builds = 106 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1417749 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1417749 -404.67651 -404.67651 113.61325 -405.45925 203.92091 542.3781 -404.67651 0 1417800 -404.67733 -404.67733 8.2899861 -5.3293757 0.81796987 29.381364 -404.67733 0 1417900 -404.67737 -404.67737 15.03365 12.001772 38.713203 -5.6140243 -404.67737 0 1418000 -404.67739 -404.67739 -1.3388117 0.30289346 -3.453902 -0.86542666 -404.67739 0 1418100 -404.67739 -404.67739 -0.41942268 0.10224575 -0.82166212 -0.53885167 -404.67739 0 1418200 -404.67739 -404.67739 0.10868268 0.023122863 0.0080120909 0.29491309 -404.67739 0 1418300 -404.67739 -404.67739 -0.062705105 -0.048825774 -0.015977267 -0.12331227 -404.67739 0 1418400 -404.67739 -404.67739 0.015859385 0.012034787 0.01597165 0.01957172 -404.67739 0 1418500 -404.67739 -404.67739 -0.00040469083 -0.0051942155 -0.0054012274 0.0093813704 -404.67739 0 1418600 -404.67739 -404.67739 -1.8516146e-06 -2.0236435e-07 -1.4845673e-06 -3.8679122e-06 -404.67739 0 1418700 -404.67739 -404.67739 -9.0617396e-08 -5.1695551e-08 -1.6154784e-08 -2.0400185e-07 -404.67739 0 1418800 -404.67739 -404.67739 -3.6842199e-09 2.6751228e-09 -9.6889814e-09 -4.0388011e-09 -404.67739 0 1418829 -404.67739 -404.67739 -4.226085e-09 1.0090985e-10 -6.3512156e-09 -6.4279492e-09 -404.67739 0 Loop time of 22.6055 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 = -404.676512213 -404.677385977 -404.677385977 Force two-norm initial, final = 0.622614 7.86519e-12 Force max component initial, final = 0.463297 5.4903e-12 Final line search alpha, max atom move = 1 5.4903e-12 Iterations, force evaluations = 1080 2160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.879 | 19.879 | 19.879 | 0.0 | 87.94 Neigh | 0.80631 | 0.80631 | 0.80631 | 0.0 | 3.57 Comm | 0.55555 | 0.55555 | 0.55555 | 0.0 | 2.46 Output | 0.00056577 | 0.00056577 | 0.00056577 | 0.0 | 0.00 Modify | 0.0024514 | 0.0024514 | 0.0024514 | 0.0 | 0.01 Other | | 1.362 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43374 ave 43374 max 43374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43374 Ave neighs/atom = 373.914 Neighbor list builds = 110 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1418829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1418829 -404.63658 -404.63658 77.110092 -275.90524 131.11732 376.1182 -404.63658 0 1418900 -404.63699 -404.63699 -17.226125 -36.107816 -6.48815 -9.0824104 -404.63699 0 1419000 -404.637 -404.637 -0.21939146 2.1271114 1.5949413 -4.380227 -404.637 0 1419100 -404.637 -404.637 -0.2704032 -0.075253622 -0.65446159 -0.081494392 -404.637 0 1419200 -404.637 -404.637 -0.27918399 -0.20798007 -0.26660697 -0.36296494 -404.637 0 1419300 -404.637 -404.637 -0.0092649407 0.036744455 0.0056600418 -0.070199319 -404.637 0 1419359 -404.637 -404.637 0.016802276 -0.012453613 0.0087648861 0.054095554 -404.637 0 Loop time of 11.0277 on 1 procs for 530 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.636577776 -404.636997039 -404.636997039 Force two-norm initial, final = 0.426873 6.578e-05 Force max component initial, final = 0.321309 4.62101e-05 Final line search alpha, max atom move = 1 4.62101e-05 Iterations, force evaluations = 530 1060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.655 | 9.655 | 9.655 | 0.0 | 87.55 Neigh | 0.3792 | 0.3792 | 0.3792 | 0.0 | 3.44 Comm | 0.34555 | 0.34555 | 0.34555 | 0.0 | 3.13 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.00 Modify | 0.021511 | 0.021511 | 0.021511 | 0.0 | 0.20 Other | | 0.6262 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43374 ave 43374 max 43374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43374 Ave neighs/atom = 373.914 Neighbor list builds = 52 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1419359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1419359 -404.6165 -404.6165 47.663391 -129.46211 64.38066 208.07163 -404.6165 0 1419400 -404.61661 -404.61661 -9.2343852 2.7284708 -12.337826 -18.0938 -404.61661 0 1419500 -404.61662 -404.61662 -0.11655418 -0.10562569 -0.14663211 -0.097404743 -404.61662 0 1419600 -404.61662 -404.61662 -0.02361035 -0.056217227 0.12346045 -0.13807428 -404.61662 0 1419700 -404.61662 -404.61662 0.0069430619 -0.1425945 0.074618661 0.088805021 -404.61662 0 1419800 -404.61662 -404.61662 0.050848852 0.00084424228 0.042358009 0.1093443 -404.61662 0 1419900 -404.61662 -404.61662 3.1502614e-05 3.7721379e-05 5.2698703e-05 4.0877583e-06 -404.61662 0 1420000 -404.61662 -404.61662 6.0675775e-09 2.0721562e-08 -1.0013279e-08 7.4944494e-09 -404.61662 0 1420050 -404.61662 -404.61662 2.3075472e-09 3.9569437e-09 3.0545772e-09 -8.8879274e-11 -404.61662 0 Loop time of 14.0497 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 = -404.61650471 -404.616620369 -404.616620369 Force two-norm initial, final = 0.222944 8.87996e-12 Force max component initial, final = 0.177762 3.38086e-12 Final line search alpha, max atom move = 1 3.38086e-12 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.62 | 12.62 | 12.62 | 0.0 | 89.82 Neigh | 0.197 | 0.197 | 0.197 | 0.0 | 1.40 Comm | 0.35608 | 0.35608 | 0.35608 | 0.0 | 2.53 Output | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 0.00 Modify | 0.0015597 | 0.0015597 | 0.0015597 | 0.0 | 0.01 Other | | 0.875 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 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 : 1420050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420050 -404.61734 -404.61734 22.250231 33.482113 11.472088 21.796492 -404.61734 0 1420100 -404.61735 -404.61735 1.6839743 -0.49403358 1.7021924 3.8437642 -404.61735 0 1420200 -404.61735 -404.61735 -0.91802712 -1.5265335 -1.3131726 0.085624779 -404.61735 0 1420300 -404.61735 -404.61735 0.87742604 -0.81801238 2.2371264 1.2131641 -404.61735 0 1420400 -404.61735 -404.61735 0.036737105 0.066894953 0.1200834 -0.076767036 -404.61735 0 1420500 -404.61735 -404.61735 -5.2657909e-05 -4.5239134e-05 -0.00021880388 0.00010606929 -404.61735 0 1420600 -404.61735 -404.61735 -6.9692345e-07 -2.8812768e-06 -2.2691491e-06 3.0596555e-06 -404.61735 0 1420635 -404.61735 -404.61735 1.1506468e-07 1.1933491e-07 1.2803011e-07 9.7829007e-08 -404.61735 0 Loop time of 11.7641 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 = -404.617344971 -404.617354067 -404.617354067 Force two-norm initial, final = 0.0385732 4.34507e-10 Force max component initial, final = 0.028606 1.09386e-10 Final line search alpha, max atom move = 1 1.09386e-10 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.583 | 10.583 | 10.583 | 0.0 | 89.96 Neigh | 0.026115 | 0.026115 | 0.026115 | 0.0 | 0.22 Comm | 0.20307 | 0.20307 | 0.20307 | 0.0 | 1.73 Output | 0.00027108 | 0.00027108 | 0.00027108 | 0.0 | 0.00 Modify | 0.021674 | 0.021674 | 0.021674 | 0.0 | 0.18 Other | | 0.9298 | | | 7.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43422 ave 43422 max 43422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43422 Ave neighs/atom = 374.328 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 : 1420635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1420635 -404.63919 -404.63919 -25.054476 160.26059 -47.371981 -188.05204 -404.63919 0 1420700 -404.63933 -404.63933 1.466708 -0.015015457 7.8399047 -3.4247651 -404.63933 0 1420800 -404.63933 -404.63933 -0.32765076 -5.4931141 -0.11979765 4.6299595 -404.63933 0 1420900 -404.63933 -404.63933 -1.0657454 -1.4532021 1.1546398 -2.898674 -404.63933 0 1421000 -404.63933 -404.63933 0.21153058 0.50606 0.64114793 -0.51261621 -404.63933 0 1421100 -404.63933 -404.63933 -0.14131671 -0.3493261 -0.16563489 0.091010859 -404.63933 0 1421200 -404.63933 -404.63933 -0.17686993 -0.08544518 -0.25980598 -0.18535864 -404.63933 0 1421300 -404.63933 -404.63933 0.00014823066 0.0002022917 5.6416555e-05 0.00018598371 -404.63933 0 1421400 -404.63933 -404.63933 8.3986275e-09 2.9920924e-06 2.5440582e-06 -5.5109547e-06 -404.63933 0 1421440 -404.63933 -404.63933 4.1824974e-09 2.0276387e-08 3.6126248e-08 -4.3855143e-08 -404.63933 0 Loop time of 16.3895 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 = -404.639194992 -404.6393321 -404.6393321 Force two-norm initial, final = 0.222868 5.38503e-11 Force max component initial, final = 0.160668 3.74701e-11 Final line search alpha, max atom move = 1 3.74701e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.669 | 14.669 | 14.669 | 0.0 | 89.50 Neigh | 0.33299 | 0.33299 | 0.33299 | 0.0 | 2.03 Comm | 0.48959 | 0.48959 | 0.48959 | 0.0 | 2.99 Output | 0.00038385 | 0.00038385 | 0.00038385 | 0.0 | 0.00 Modify | 0.0018702 | 0.0018702 | 0.0018702 | 0.0 | 0.01 Other | | 0.8959 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43438 ave 43438 max 43438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43438 Ave neighs/atom = 374.466 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 : 1421440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1421440 -404.68071 -404.68071 -87.342173 265.82085 -138.9519 -388.89547 -404.68071 0 1421500 -404.68117 -404.68117 8.8987056 -7.2678474 21.444975 12.518989 -404.68117 0 1421600 -404.68118 -404.68118 -2.5035848 -0.57894398 -1.7798294 -5.1519809 -404.68118 0 1421700 -404.68119 -404.68119 0.33074775 1.1185548 -1.9040841 1.7777725 -404.68119 0 1421800 -404.68119 -404.68119 -0.08097935 -0.4108377 -0.15870561 0.32660526 -404.68119 0 1421900 -404.68119 -404.68119 -0.017962289 -0.012561227 -0.012076788 -0.029248853 -404.68119 0 1422000 -404.68119 -404.68119 0.031293174 0.064324553 0.057454721 -0.027899751 -404.68119 0 1422037 -404.68119 -404.68119 0.0060109183 0.012849542 -0.012851483 0.018034697 -404.68119 0 Loop time of 12.4736 on 1 procs for 597 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.680711473 -404.681185643 -404.681185643 Force two-norm initial, final = 0.433511 2.26641e-05 Force max component initial, final = 0.332253 1.54087e-05 Final line search alpha, max atom move = 1 1.54087e-05 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.958 | 10.958 | 10.958 | 0.0 | 87.85 Neigh | 0.55618 | 0.55618 | 0.55618 | 0.0 | 4.46 Comm | 0.25114 | 0.25114 | 0.25114 | 0.0 | 2.01 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.00 Modify | 0.021701 | 0.021701 | 0.021701 | 0.0 | 0.17 Other | | 0.6861 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43452 ave 43452 max 43452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43452 Ave neighs/atom = 374.586 Neighbor list builds = 68 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 : 1422037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422037 -404.73946 -404.73946 -137.97174 381.57346 -224.54857 -570.94011 -404.73946 0 1422100 -404.74038 -404.74038 46.859925 32.879427 33.958741 73.741609 -404.74038 0 1422200 -404.74041 -404.74041 -1.340129 1.3177817 -3.195347 -2.1428216 -404.74041 0 1422300 -404.74041 -404.74041 -0.30472867 -2.1511593 0.10275672 1.1342166 -404.74041 0 1422400 -404.74041 -404.74041 0.037113803 0.03947382 0.00304531 0.068822278 -404.74041 0 1422500 -404.74041 -404.74041 -0.041881466 0.0026205578 -0.032647094 -0.095617861 -404.74041 0 1422600 -404.74041 -404.74041 -0.016722677 -0.027139661 -0.018503223 -0.0045251477 -404.74041 0 1422700 -404.74041 -404.74041 -0.010386346 0.00081341052 -0.014530796 -0.017441653 -404.74041 0 1422800 -404.74041 -404.74041 -8.6563157e-05 -0.00015699153 -0.00029785725 0.00019515931 -404.74041 0 1422900 -404.74041 -404.74041 -1.2682699e-06 2.9790433e-06 1.5220203e-06 -8.3058733e-06 -404.74041 0 1422985 -404.74041 -404.74041 -1.3253734e-08 1.794611e-09 -2.6408598e-08 -1.5147215e-08 -404.74041 0 Loop time of 19.3636 on 1 procs for 948 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.739456048 -404.740410753 -404.740410753 Force two-norm initial, final = 0.635887 3.01175e-11 Force max component initial, final = 0.487745 2.25603e-11 Final line search alpha, max atom move = 1 2.25603e-11 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.237 | 17.237 | 17.237 | 0.0 | 89.02 Neigh | 0.39093 | 0.39093 | 0.39093 | 0.0 | 2.02 Comm | 0.43798 | 0.43798 | 0.43798 | 0.0 | 2.26 Output | 0.00044227 | 0.00044227 | 0.00044227 | 0.0 | 0.00 Modify | 0.0021873 | 0.0021873 | 0.0021873 | 0.0 | 0.01 Other | | 1.295 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43464 ave 43464 max 43464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43464 Ave neighs/atom = 374.69 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1422985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1422985 -404.81199 -404.81199 -132.69186 523.2233 -270.93947 -650.3594 -404.81199 0 1423000 -404.81309 -404.81309 -71.826774 -147.78759 6.6588448 -74.351576 -404.81309 0 1423100 -404.81334 -404.81334 -6.5407612 11.622119 -32.654928 1.4105256 -404.81334 0 1423200 -404.81335 -404.81335 0.5866719 -1.5421455 1.5496565 1.7525047 -404.81335 0 1423300 -404.81335 -404.81335 0.42237957 -1.0624011 1.5836559 0.74588392 -404.81335 0 1423400 -404.81335 -404.81335 0.91654431 0.46210031 0.53695391 1.7505787 -404.81335 0 1423500 -404.81335 -404.81335 -0.0062173391 0.12039737 -0.040352357 -0.098697031 -404.81335 0 1423600 -404.81335 -404.81335 -0.02584737 -0.12109581 0.025306156 0.018247543 -404.81335 0 1423700 -404.81335 -404.81335 -0.011274678 -0.0015760752 0.039894769 -0.072142726 -404.81335 0 1423800 -404.81335 -404.81335 0.016294573 0.014474124 0.02553386 0.0088757334 -404.81335 0 1423900 -404.81335 -404.81335 -0.02169032 -0.026507838 -0.018286168 -0.020276953 -404.81335 0 1423948 -404.81335 -404.81335 -0.010344484 -0.0085479676 -0.008929545 -0.01355594 -404.81335 0 Loop time of 19.8019 on 1 procs for 963 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.811986067 -404.813351699 -404.813351699 Force two-norm initial, final = 0.771994 1.66644e-05 Force max component initial, final = 0.555528 1.15805e-05 Final line search alpha, max atom move = 1 1.15805e-05 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.388 | 17.388 | 17.388 | 0.0 | 87.81 Neigh | 0.67628 | 0.67628 | 0.67628 | 0.0 | 3.42 Comm | 0.47358 | 0.47358 | 0.47358 | 0.0 | 2.39 Output | 0.00054145 | 0.00054145 | 0.00054145 | 0.0 | 0.00 Modify | 0.0021958 | 0.0021958 | 0.0021958 | 0.0 | 0.01 Other | | 1.262 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43496 ave 43496 max 43496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43496 Ave neighs/atom = 374.966 Neighbor list builds = 76 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 : 1423948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1423948 -404.8927 -404.8927 -159.09994 584.42145 -316.42186 -745.2994 -404.8927 0 1424000 -404.89436 -404.89436 3.3649495 32.556296 -8.7715737 -13.689874 -404.89436 0 1424100 -404.89445 -404.89445 -4.8037454 -13.006217 -6.021512 4.6164927 -404.89445 0 1424200 -404.89445 -404.89445 1.9711274 0.11637678 3.1105895 2.686416 -404.89445 0 1424300 -404.89445 -404.89445 -1.6593789 -3.2742873 -1.5382494 -0.1656 -404.89445 0 1424400 -404.89445 -404.89445 0.098000305 0.13002337 0.13570088 0.028276664 -404.89445 0 1424500 -404.89445 -404.89445 -0.0068341906 0.00055732985 0.017225797 -0.038285699 -404.89445 0 1424600 -404.89445 -404.89445 -0.0018315843 -0.0097559325 -0.0049338311 0.0091950106 -404.89445 0 1424700 -404.89445 -404.89445 5.2219986e-06 5.1061014e-06 5.3080862e-06 5.2518083e-06 -404.89445 0 1424800 -404.89445 -404.89445 3.662148e-09 -2.9800326e-08 7.050185e-09 3.3736585e-08 -404.89445 0 1424857 -404.89445 -404.89445 2.1025753e-09 1.3266654e-09 1.9787465e-09 3.0023141e-09 -404.89445 0 Loop time of 18.8525 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 = -404.892696314 -404.894448744 -404.894448744 Force two-norm initial, final = 0.87712 4.8566e-12 Force max component initial, final = 0.636552 2.56454e-12 Final line search alpha, max atom move = 1 2.56454e-12 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.588 | 16.588 | 16.588 | 0.0 | 87.99 Neigh | 0.67455 | 0.67455 | 0.67455 | 0.0 | 3.58 Comm | 0.51869 | 0.51869 | 0.51869 | 0.0 | 2.75 Output | 0.00043583 | 0.00043583 | 0.00043583 | 0.0 | 0.00 Modify | 0.0020502 | 0.0020502 | 0.0020502 | 0.0 | 0.01 Other | | 1.069 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43500 ave 43500 max 43500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43500 Ave neighs/atom = 375 Neighbor list builds = 92 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1424857 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1424857 -404.97508 -404.97508 -148.74702 654.51867 -367.42894 -733.33081 -404.97508 0 1424900 -404.97677 -404.97677 4.4517191 27.275766 7.9161243 -21.836733 -404.97677 0 1425000 -404.97687 -404.97687 0.55795577 -0.40985361 -3.5714254 5.6551463 -404.97687 0 1425100 -404.97688 -404.97688 -1.7756442 -2.0900048 0.31975566 -3.5566834 -404.97688 0 1425200 -404.97688 -404.97688 -0.4029729 -2.1995403 2.9402797 -1.9496581 -404.97688 0 1425300 -404.97688 -404.97688 -0.55278997 -0.34755359 -0.58272215 -0.72809416 -404.97688 0 1425400 -404.97688 -404.97688 -0.0021510835 0.17055925 -0.0055692279 -0.17144327 -404.97688 0 1425478 -404.97688 -404.97688 -0.0074805876 -0.0090563044 0.0053363357 -0.018721794 -404.97688 0 Loop time of 13 on 1 procs for 621 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.975080683 -404.976875755 -404.976875755 Force two-norm initial, final = 0.91968 2.61397e-05 Force max component initial, final = 0.626243 1.599e-05 Final line search alpha, max atom move = 1 1.599e-05 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.451 | 11.451 | 11.451 | 0.0 | 88.08 Neigh | 0.53242 | 0.53242 | 0.53242 | 0.0 | 4.10 Comm | 0.4533 | 0.4533 | 0.4533 | 0.0 | 3.49 Output | 0.02059 | 0.02059 | 0.02059 | 0.0 | 0.16 Modify | 0.0013781 | 0.0013781 | 0.0013781 | 0.0 | 0.01 Other | | 0.5413 | | | 4.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43524 ave 43524 max 43524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43524 Ave neighs/atom = 375.207 Neighbor list builds = 72 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1425478 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1425478 -405.05055 -405.05055 -147.32736 631.26624 -391.02659 -682.22175 -405.05055 0 1425500 -405.05183 -405.05183 -67.058773 12.767171 -75.70711 -138.23638 -405.05183 0 1425600 -405.05211 -405.05211 4.849992 2.6954249 -9.4569471 21.311498 -405.05211 0 1425700 -405.05212 -405.05212 -0.85108821 -3.447461 0.51675951 0.3774368 -405.05212 0 1425800 -405.05212 -405.05212 -0.011011734 0.080477571 -1.1741086 1.0605958 -405.05212 0 1425900 -405.05212 -405.05212 -0.18684708 0.25699183 -0.41395383 -0.40357924 -405.05212 0 1426000 -405.05212 -405.05212 -0.92675761 -1.2906182 0.39410125 -1.8837559 -405.05212 0 1426100 -405.05212 -405.05212 1.802672 1.6609389 1.6737746 2.0733025 -405.05212 0 1426172 -405.05212 -405.05212 0.010880107 -0.0098649123 0.02177167 0.020733564 -405.05212 0 Loop time of 14.8078 on 1 procs for 694 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.05055108 -405.052118883 -405.052118883 Force two-norm initial, final = 0.881606 5.21072e-05 Force max component initial, final = 0.582524 1.85919e-05 Final line search alpha, max atom move = 1 1.85919e-05 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.49 | 12.49 | 12.49 | 0.0 | 84.35 Neigh | 0.89525 | 0.89525 | 0.89525 | 0.0 | 6.05 Comm | 0.39381 | 0.39381 | 0.39381 | 0.0 | 2.66 Output | 0.00034022 | 0.00034022 | 0.00034022 | 0.0 | 0.00 Modify | 0.02193 | 0.02193 | 0.02193 | 0.0 | 0.15 Other | | 1.007 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43516 ave 43516 max 43516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43516 Ave neighs/atom = 375.138 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 : 1426172 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1426172 -405.10973 -405.10973 -107.40323 601.33515 -414.78829 -508.75655 -405.10973 0 1426200 -405.1107 -405.1107 2.3841985 -18.501008 -9.5324614 35.186065 -405.1107 0 1426300 -405.11077 -405.11077 3.0309252 4.1828146 8.7539107 -3.8439497 -405.11077 0 1426400 -405.11078 -405.11078 -2.5766484 -1.9623857 -4.4784956 -1.2890639 -405.11078 0 1426500 -405.11078 -405.11078 0.060624285 -2.0891794 -2.1185682 4.3896204 -405.11078 0 1426600 -405.11078 -405.11078 -0.66739736 -1.4655667 -0.472428 -0.064197395 -405.11078 0 1426700 -405.11078 -405.11078 -0.047392483 -0.049729599 -0.055691607 -0.036756242 -405.11078 0 1426800 -405.11078 -405.11078 0.13805994 0.15173943 0.1684509 0.093989489 -405.11078 0 1426900 -405.11078 -405.11078 7.7041425e-05 -0.0021386288 -0.0027914541 0.0051612071 -405.11078 0 1427000 -405.11078 -405.11078 -9.8873535e-05 -0.00011343651 -9.32449e-05 -8.9939189e-05 -405.11078 0 1427100 -405.11078 -405.11078 -4.6836075e-08 -4.8869277e-08 -5.5017619e-08 -3.6621331e-08 -405.11078 0 1427195 -405.11078 -405.11078 -1.3696306e-09 -2.4671167e-09 -1.6758456e-09 3.4070584e-11 -405.11078 0 Loop time of 21.2941 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 = -405.109732224 -405.110775865 -405.110775865 Force two-norm initial, final = 0.774371 3.72479e-12 Force max component initial, final = 0.513394 2.10512e-12 Final line search alpha, max atom move = 1 2.10512e-12 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.724 | 18.724 | 18.724 | 0.0 | 87.93 Neigh | 0.6834 | 0.6834 | 0.6834 | 0.0 | 3.21 Comm | 0.62193 | 0.62193 | 0.62193 | 0.0 | 2.92 Output | 0.00047398 | 0.00047398 | 0.00047398 | 0.0 | 0.00 Modify | 0.0024035 | 0.0024035 | 0.0024035 | 0.0 | 0.01 Other | | 1.262 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43516 ave 43516 max 43516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43516 Ave neighs/atom = 375.138 Neighbor list builds = 84 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1427195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1427195 -405.14303 -405.14303 -65.727955 490.2123 -406.06037 -281.3358 -405.14303 0 1427200 -405.1433 -405.1433 -109.57476 -72.564776 -230.66914 -25.490348 -405.1433 0 1427300 -405.14341 -405.14341 9.2228484 4.1437418 -1.1190147 24.643818 -405.14341 0 1427400 -405.14341 -405.14341 0.88332993 2.6250258 -1.8810017 1.9059657 -405.14341 0 1427500 -405.14341 -405.14341 -0.77481998 -0.9386855 -2.5027562 1.1169817 -405.14341 0 1427600 -405.14341 -405.14341 -0.055648204 -0.058467314 -0.081481136 -0.026996162 -405.14341 0 1427700 -405.14341 -405.14341 0.051980899 0.02915006 0.058105651 0.068686987 -405.14341 0 1427800 -405.14341 -405.14341 0.0051378404 -0.0043318071 -0.036388088 0.056133417 -405.14341 0 1427900 -405.14341 -405.14341 -0.00063512899 -0.00071862135 -0.00084814073 -0.00033862489 -405.14341 0 1428000 -405.14341 -405.14341 -2.5882821e-05 -0.00015336791 8.7072293e-05 -1.1352844e-05 -405.14341 0 1428100 -405.14341 -405.14341 2.9091677e-09 -6.7663731e-09 1.7360475e-08 -1.8665984e-09 -405.14341 0 1428200 -405.14341 -405.14341 1.0787408e-09 6.9896739e-10 6.6835174e-10 1.8689031e-09 -405.14341 0 1428240 -405.14341 -405.14341 -3.700565e-09 7.5994553e-10 -8.9003464e-09 -2.9612941e-09 -405.14341 0 Loop time of 21.6979 on 1 procs for 1045 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.14302668 -405.143413174 -405.143413174 Force two-norm initial, final = 0.600176 8.36278e-12 Force max component initial, final = 0.418437 7.59855e-12 Final line search alpha, max atom move = 1 7.59855e-12 Iterations, force evaluations = 1045 2090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.309 | 19.309 | 19.309 | 0.0 | 88.99 Neigh | 0.56523 | 0.56523 | 0.56523 | 0.0 | 2.60 Comm | 0.63091 | 0.63091 | 0.63091 | 0.0 | 2.91 Output | 0.020956 | 0.020956 | 0.020956 | 0.0 | 0.10 Modify | 0.0023978 | 0.0023978 | 0.0023978 | 0.0 | 0.01 Other | | 1.169 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43490 ave 43490 max 43490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43490 Ave neighs/atom = 374.914 Neighbor list builds = 81 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1428240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1428240 -405.1425 -405.1425 5.0477215 379.26696 -377.99491 13.871111 -405.1425 0 1428300 -405.14259 -405.14259 1.248781 6.0955561 -5.6147928 3.2655796 -405.14259 0 1428400 -405.14259 -405.14259 0.018737797 -1.6471729 -2.1685478 3.871934 -405.14259 0 1428500 -405.14259 -405.14259 -1.0187517 -1.8537789 -2.8322782 1.629802 -405.14259 0 1428600 -405.14259 -405.14259 -0.00089005446 -0.010274556 0.0054035161 0.0022008768 -405.14259 0 1428700 -405.14259 -405.14259 0.021611517 0.00058782988 0.045000298 0.019246421 -405.14259 0 1428800 -405.14259 -405.14259 -0.00048354745 -0.0011341344 0.00018148012 -0.00049798804 -405.14259 0 1428900 -405.14259 -405.14259 4.366539e-05 2.226524e-05 3.9463615e-05 6.9267314e-05 -405.14259 0 1429000 -405.14259 -405.14259 -2.0678298e-08 3.5444189e-07 1.7025639e-07 -5.8673317e-07 -405.14259 0 1429099 -405.14259 -405.14259 1.6121515e-09 -1.0194222e-08 9.2075628e-09 5.8231135e-09 -405.14259 0 Loop time of 17.3106 on 1 procs for 859 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.142501454 -405.142593895 -405.142593895 Force two-norm initial, final = 0.457944 1.29494e-11 Force max component initial, final = 0.323719 8.69938e-12 Final line search alpha, max atom move = 1 8.69938e-12 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.689 | 15.689 | 15.689 | 0.0 | 90.63 Neigh | 0.084654 | 0.084654 | 0.084654 | 0.0 | 0.49 Comm | 0.38358 | 0.38358 | 0.38358 | 0.0 | 2.22 Output | 0.016681 | 0.016681 | 0.016681 | 0.0 | 0.10 Modify | 0.038657 | 0.038657 | 0.038657 | 0.0 | 0.22 Other | | 1.098 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43450 ave 43450 max 43450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43450 Ave neighs/atom = 374.569 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 : 1429099 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1429099 -405.1036 -405.1036 66.312958 232.22085 -342.13798 308.85601 -405.1036 0 1429100 -405.10366 -405.10366 -56.391932 -10.50589 -74.129826 -84.54008 -405.10366 0 1429200 -405.10402 -405.10402 -3.1096732 3.3703573 -9.4246412 -3.2747357 -405.10402 0 1429300 -405.10403 -405.10403 2.8512106 -0.91640257 0.27118902 9.1988453 -405.10403 0 1429400 -405.10403 -405.10403 -0.26817975 -1.0496426 -0.53900743 0.7841108 -405.10403 0 1429500 -405.10403 -405.10403 0.1566863 0.68349194 -0.63792989 0.42449685 -405.10403 0 1429600 -405.10403 -405.10403 0.13345713 0.033768812 0.20048239 0.1661202 -405.10403 0 1429700 -405.10403 -405.10403 0.034838233 0.044700036 0.053021917 0.0067927469 -405.10403 0 1429800 -405.10403 -405.10403 0.033960296 0.029893731 0.041791422 0.030195735 -405.10403 0 1429900 -405.10403 -405.10403 -0.00045046714 -0.00057235476 -0.00029774928 -0.00048129737 -405.10403 0 1430000 -405.10403 -405.10403 -3.912428e-07 1.3122118e-07 5.0925449e-09 -1.3100421e-06 -405.10403 0 1430073 -405.10403 -405.10403 4.8770496e-09 1.2765526e-07 -1.5222386e-07 3.9199758e-08 -405.10403 0 Loop time of 19.9355 on 1 procs for 974 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.103597427 -405.10402621 -405.10402621 Force two-norm initial, final = 0.452259 2.01433e-10 Force max component initial, final = 0.292029 1.29959e-10 Final line search alpha, max atom move = 1 1.29959e-10 Iterations, force evaluations = 974 1948 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.779 | 17.779 | 17.779 | 0.0 | 89.18 Neigh | 0.36056 | 0.36056 | 0.36056 | 0.0 | 1.81 Comm | 0.51462 | 0.51462 | 0.51462 | 0.0 | 2.58 Output | 0.00051594 | 0.00051594 | 0.00051594 | 0.0 | 0.00 Modify | 0.0022075 | 0.0022075 | 0.0022075 | 0.0 | 0.01 Other | | 1.279 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43438 ave 43438 max 43438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43438 Ave neighs/atom = 374.466 Neighbor list builds = 46 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1430073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430073 -405.02628 -405.02628 141.4806 43.388189 -281.79032 662.84392 -405.02628 0 1430100 -405.02758 -405.02758 -55.836982 -23.988873 -78.215749 -65.306324 -405.02758 0 1430200 -405.02778 -405.02778 19.767121 8.3052359 -12.55298 63.549108 -405.02778 0 1430300 -405.02779 -405.02779 3.4736026 2.9402935 6.9441561 0.53635827 -405.02779 0 1430400 -405.02779 -405.02779 -0.73219724 -2.554829 1.2210247 -0.86278744 -405.02779 0 1430500 -405.02779 -405.02779 0.29462775 -0.068364102 -0.030147291 0.98239466 -405.02779 0 1430600 -405.02779 -405.02779 0.27598535 0.31269284 0.36646508 0.14879814 -405.02779 0 1430700 -405.02779 -405.02779 -0.0021656176 0.032888837 0.019930942 -0.059316633 -405.02779 0 1430800 -405.02779 -405.02779 0.00010875415 -0.0049089085 -0.000160079 0.00539525 -405.02779 0 1430900 -405.02779 -405.02779 -1.7596741e-09 -2.48538e-08 3.3618904e-08 -1.4044126e-08 -405.02779 0 1430971 -405.02779 -405.02779 -1.4497877e-08 1.3342559e-09 -1.545412e-09 -4.3282474e-08 -405.02779 0 Loop time of 18.7021 on 1 procs for 898 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.026279188 -405.027790231 -405.027790231 Force two-norm initial, final = 0.647492 4.17571e-11 Force max component initial, final = 0.565799 3.69412e-11 Final line search alpha, max atom move = 1 3.69412e-11 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.472 | 16.472 | 16.472 | 0.0 | 88.08 Neigh | 0.77297 | 0.77297 | 0.77297 | 0.0 | 4.13 Comm | 0.3873 | 0.3873 | 0.3873 | 0.0 | 2.07 Output | 0.00045753 | 0.00045753 | 0.00045753 | 0.0 | 0.00 Modify | 0.022504 | 0.022504 | 0.022504 | 0.0 | 0.12 Other | | 1.047 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43454 ave 43454 max 43454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43454 Ave neighs/atom = 374.603 Neighbor list builds = 84 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1430971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1430971 -404.91549 -404.91549 218.47692 -124.96393 -225.38578 1005.7805 -404.91549 0 1431000 -404.91836 -404.91836 3.3245325 -7.1551848 18.300709 -1.1719273 -404.91836 0 1431100 -404.91861 -404.91861 11.523685 4.0947911 18.06598 12.410285 -404.91861 0 1431200 -404.91861 -404.91861 -4.9328251 -7.2942567 -1.434667 -6.0695515 -404.91861 0 1431300 -404.91861 -404.91861 0.69105538 1.546377 0.64618677 -0.11939764 -404.91861 0 1431400 -404.91861 -404.91861 -0.19307372 -0.4160178 -0.86677147 0.70356811 -404.91861 0 1431500 -404.91861 -404.91861 -0.029026893 0.013622292 -0.01867129 -0.08203168 -404.91861 0 1431600 -404.91861 -404.91861 -0.040363838 -0.1374462 -0.091961336 0.10831603 -404.91861 0 1431612 -404.91861 -404.91861 -0.0045967069 -0.013261491 -0.011790026 0.011261397 -404.91861 0 Loop time of 13.3961 on 1 procs for 641 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.915487857 -404.918612035 -404.918612035 Force two-norm initial, final = 0.932167 2.59475e-05 Force max component initial, final = 0.858628 1.13244e-05 Final line search alpha, max atom move = 1 1.13244e-05 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.801 | 11.801 | 11.801 | 0.0 | 88.09 Neigh | 0.50111 | 0.50111 | 0.50111 | 0.0 | 3.74 Comm | 0.25815 | 0.25815 | 0.25815 | 0.0 | 1.93 Output | 0.00034404 | 0.00034404 | 0.00034404 | 0.0 | 0.00 Modify | 0.0014751 | 0.0014751 | 0.0014751 | 0.0 | 0.01 Other | | 0.8344 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43454 ave 43454 max 43454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43454 Ave neighs/atom = 374.603 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 : 1431612 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1431612 -404.77976 -404.77976 281.18076 -272.62301 -169.57061 1285.7359 -404.77976 0 1431700 -404.78444 -404.78444 -7.8977045 -24.549234 -6.1126219 6.9687427 -404.78444 0 1431800 -404.78452 -404.78452 0.27799764 6.7257198 -10.69909 4.8073635 -404.78452 0 1431900 -404.78452 -404.78452 2.2956266 2.1759763 3.4630322 1.2478713 -404.78452 0 1432000 -404.78453 -404.78453 -0.95909341 -1.6425381 -2.2540252 1.0192831 -404.78453 0 1432100 -404.78453 -404.78453 0.24399516 0.29391495 0.24062269 0.19744785 -404.78453 0 1432200 -404.78453 -404.78453 0.36499451 0.42200484 0.54463945 0.12833924 -404.78453 0 1432300 -404.78453 -404.78453 -0.026524007 -0.034252412 -0.034278324 -0.011041284 -404.78453 0 1432333 -404.78453 -404.78453 -0.00048736992 0.013166418 -0.015568759 0.00094023077 -404.78453 0 Loop time of 15.4271 on 1 procs for 721 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.779763689 -404.784525529 -404.784525529 Force two-norm initial, final = 1.18721 1.78274e-05 Force max component initial, final = 1.09782 1.32964e-05 Final line search alpha, max atom move = 1 1.32964e-05 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.372 | 13.372 | 13.372 | 0.0 | 86.68 Neigh | 0.89914 | 0.89914 | 0.89914 | 0.0 | 5.83 Comm | 0.4045 | 0.4045 | 0.4045 | 0.0 | 2.62 Output | 0.00033283 | 0.00033283 | 0.00033283 | 0.0 | 0.00 Modify | 0.0016649 | 0.0016649 | 0.0016649 | 0.0 | 0.01 Other | | 0.7497 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43446 ave 43446 max 43446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43446 Ave neighs/atom = 374.534 Neighbor list builds = 120 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1432333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1432333 -404.62908 -404.62908 298.571 -441.42467 -121.88561 1459.0233 -404.62908 0 1432400 -404.63492 -404.63492 -4.5438069 -4.9130731 13.965281 -22.683629 -404.63492 0 1432500 -404.63502 -404.63502 6.3744611 6.8687988 2.3904692 9.8641153 -404.63502 0 1432600 -404.63503 -404.63503 -5.4401573 -4.6712113 -10.819157 -0.83010328 -404.63503 0 1432700 -404.63503 -404.63503 0.019658487 -0.20297276 0.39459552 -0.1326473 -404.63503 0 1432800 -404.63503 -404.63503 0.12885624 0.20365878 0.50994706 -0.32703711 -404.63503 0 1432900 -404.63503 -404.63503 0.078132799 0.19976034 0.02098008 0.013657982 -404.63503 0 1433000 -404.63503 -404.63503 -0.00020249369 -0.0032498317 0.0028858122 -0.0002434616 -404.63503 0 1433100 -404.63503 -404.63503 -6.1605799e-07 2.2218317e-07 -1.7226177e-06 -3.4773945e-07 -404.63503 0 1433200 -404.63503 -404.63503 -1.6521853e-09 -4.620283e-09 -2.3473564e-08 2.3137291e-08 -404.63503 0 1433285 -404.63503 -404.63503 -6.9805557e-09 -1.0329196e-08 -9.0420972e-09 -1.5703743e-09 -404.63503 0 Loop time of 20.0897 on 1 procs for 952 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.629077187 -404.635027294 -404.635027294 Force two-norm initial, final = 1.3669 1.36303e-11 Force max component initial, final = 1.24606 8.82591e-12 Final line search alpha, max atom move = 1 8.82591e-12 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.273 | 17.273 | 17.273 | 0.0 | 85.98 Neigh | 1.0412 | 1.0412 | 1.0412 | 0.0 | 5.18 Comm | 0.4286 | 0.4286 | 0.4286 | 0.0 | 2.13 Output | 0.00045562 | 0.00045562 | 0.00045562 | 0.0 | 0.00 Modify | 0.022688 | 0.022688 | 0.022688 | 0.0 | 0.11 Other | | 1.324 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43404 ave 43404 max 43404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43404 Ave neighs/atom = 374.172 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 : 1433285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1433285 -404.47334 -404.47334 284.6637 -547.64701 -102.11422 1503.7523 -404.47334 0 1433300 -404.47887 -404.47887 -3.7565032 75.175101 -216.75714 130.31253 -404.47887 0 1433400 -404.47967 -404.47967 9.8114634 10.120382 1.825577 17.488431 -404.47967 0 1433500 -404.47968 -404.47968 -5.6194384 -3.2607646 -2.830542 -10.767009 -404.47968 0 1433600 -404.47968 -404.47968 -4.7824934 -3.6162413 -3.2828672 -7.4483717 -404.47968 0 1433700 -404.47968 -404.47968 0.36639829 -1.6581019 0.52660693 2.2306899 -404.47968 0 1433800 -404.47968 -404.47968 -0.23026173 -0.22739331 -0.32186299 -0.14152887 -404.47968 0 1433900 -404.47968 -404.47968 -0.35689662 -0.39938071 -0.49939146 -0.1719177 -404.47968 0 1434000 -404.47968 -404.47968 -0.024416582 0.010222651 -0.010980915 -0.072491481 -404.47968 0 1434100 -404.47968 -404.47968 -0.0029713892 0.001571475 0.0020931738 -0.012578816 -404.47968 0 1434200 -404.47968 -404.47968 0.005175167 0.00048665603 -0.0025499085 0.017588753 -404.47968 0 1434212 -404.47968 -404.47968 -4.7051229e-05 0.0036358549 0.0046256389 -0.0084026474 -404.47968 0 Loop time of 19.7115 on 1 procs for 927 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 = -404.473343061 -404.4796844 -404.4796844 Force two-norm initial, final = 1.43309 9.87485e-06 Force max component initial, final = 1.28459 7.17652e-06 Final line search alpha, max atom move = 0.5 3.58826e-06 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.915 | 16.915 | 16.915 | 0.0 | 85.81 Neigh | 1.0814 | 1.0814 | 1.0814 | 0.0 | 5.49 Comm | 0.53724 | 0.53724 | 0.53724 | 0.0 | 2.73 Output | 0.020941 | 0.020941 | 0.020941 | 0.0 | 0.11 Modify | 0.0021918 | 0.0021918 | 0.0021918 | 0.0 | 0.01 Other | | 1.154 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43363 ave 43363 max 43363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43363 Ave neighs/atom = 373.819 Neighbor list builds = 138 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1434212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1434212 -404.32097 -404.32097 308.86368 -545.57654 -45.339607 1517.5072 -404.32097 0 1434300 -404.32711 -404.32711 0.62347114 -3.6412997 6.5425869 -1.0308738 -404.32711 0 1434400 -404.32714 -404.32714 -3.9483032 2.8464146 -13.974817 -0.71650681 -404.32714 0 1434500 -404.32714 -404.32714 -2.1746611 -2.6570385 -2.2191475 -1.6477973 -404.32714 0 1434600 -404.32714 -404.32714 1.1162936 2.1849323 -0.74338503 1.9073335 -404.32714 0 1434700 -404.32714 -404.32714 0.36708959 0.67900004 0.61942858 -0.19715985 -404.32714 0 1434800 -404.32714 -404.32714 -0.0015378488 0.21409897 -0.25042191 0.031709394 -404.32714 0 1434900 -404.32714 -404.32714 0.0045772375 -0.061688967 -0.11560747 0.19102815 -404.32714 0 1435000 -404.32714 -404.32714 0.091677444 0.12392342 0.12572491 0.02538401 -404.32714 0 1435035 -404.32714 -404.32714 -0.00034242256 0.0024034408 -7.2757962e-05 -0.0033579506 -404.32714 0 Loop time of 17.1573 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 = linesearch alpha is zero Energy initial, next-to-last, final = -404.320972594 -404.327140728 -404.327140728 Force two-norm initial, final = 1.44032 1.11838e-05 Force max component initial, final = 1.29668 2.86877e-06 Final line search alpha, max atom move = 0.5 1.43439e-06 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.914 | 14.914 | 14.914 | 0.0 | 86.92 Neigh | 0.76155 | 0.76155 | 0.76155 | 0.0 | 4.44 Comm | 0.33202 | 0.33202 | 0.33202 | 0.0 | 1.94 Output | 0.00038862 | 0.00038862 | 0.00038862 | 0.0 | 0.00 Modify | 0.022286 | 0.022286 | 0.022286 | 0.0 | 0.13 Other | | 1.127 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 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 : 1435035 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1435035 -404.38398 -404.38398 -125.96724 8.5082626 174.04931 -560.4593 -404.38398 0 1435100 -404.3848 -404.3848 -37.3796 -49.44764 -34.797423 -27.893736 -404.3848 0 1435200 -404.38484 -404.38484 -1.8685452 5.0880759 2.6671862 -13.360898 -404.38484 0 1435300 -404.38484 -404.38484 2.7597849 4.122164 -1.6938495 5.8510403 -404.38484 0 1435400 -404.38484 -404.38484 -0.042431348 -0.043268216 0.36315715 -0.44718298 -404.38484 0 1435500 -404.38484 -404.38484 0.096072873 0.12286217 0.15589786 0.0094585882 -404.38484 0 1435600 -404.38484 -404.38484 0.10812771 0.14358554 0.1237517 0.057045903 -404.38484 0 1435700 -404.38484 -404.38484 0.017936121 0.050308254 0.017569427 -0.014069319 -404.38484 0 1435800 -404.38484 -404.38484 0.0006321036 0.0033325135 0.0028680262 -0.004304229 -404.38484 0 1435900 -404.38484 -404.38484 -5.6958575e-08 2.4371578e-07 -4.5970734e-07 4.5115835e-08 -404.38484 0 1436000 -404.38484 -404.38484 5.2901363e-09 -1.6911324e-10 1.7257827e-08 -1.2183044e-09 -404.38484 0 1436100 -404.38484 -404.38484 -1.2498359e-09 -1.9751536e-09 -6.8139471e-10 -1.0929594e-09 -404.38484 0 1436108 -404.38484 -404.38484 2.3459435e-10 8.9958271e-10 -8.6252992e-10 6.6673024e-10 -404.38484 0 Loop time of 22.5853 on 1 procs for 1073 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.383978597 -404.384837731 -404.384837731 Force two-norm initial, final = 0.523559 2.39627e-12 Force max component initial, final = 0.479041 7.68799e-13 Final line search alpha, max atom move = 1 7.68799e-13 Iterations, force evaluations = 1073 2146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.488 | 19.488 | 19.488 | 0.0 | 86.29 Neigh | 1.0635 | 1.0635 | 1.0635 | 0.0 | 4.71 Comm | 0.56547 | 0.56547 | 0.56547 | 0.0 | 2.50 Output | 0.00053787 | 0.00053787 | 0.00053787 | 0.0 | 0.00 Modify | 0.022882 | 0.022882 | 0.022882 | 0.0 | 0.10 Other | | 1.445 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43310 ave 43310 max 43310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43310 Ave neighs/atom = 373.362 Neighbor list builds = 134 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 : 1436108 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436108 -404.24099 -404.24099 279.1163 -564.47318 21.399439 1380.4226 -404.24099 0 1436200 -404.24602 -404.24602 13.073827 9.7313912 -19.191183 48.681271 -404.24602 0 1436300 -404.24608 -404.24608 -2.6491084 -4.3682475 -3.1786811 -0.40039668 -404.24608 0 1436400 -404.24608 -404.24608 -0.69535575 0.090783264 -2.1942431 0.017392602 -404.24608 0 1436500 -404.24608 -404.24608 0.49469665 3.3560965 -0.67586564 -1.1961409 -404.24608 0 1436600 -404.24608 -404.24608 -0.17461287 -0.29604666 -0.27225351 0.044461568 -404.24608 0 1436700 -404.24608 -404.24608 0.11520053 0.21114299 0.22454285 -0.090084231 -404.24608 0 1436800 -404.24608 -404.24608 -0.00073766491 -0.0057375354 -0.0026101746 0.0061347153 -404.24608 0 1436900 -404.24608 -404.24608 -7.6995485e-07 1.868289e-06 1.855617e-06 -6.0337706e-06 -404.24608 0 1436987 -404.24608 -404.24608 1.6437682e-08 2.5170438e-08 6.7268946e-09 1.7415712e-08 -404.24608 0 Loop time of 18.75 on 1 procs for 879 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.240989797 -404.246079363 -404.246079363 Force two-norm initial, final = 1.32987 3.4722e-11 Force max component initial, final = 1.17973 2.15225e-11 Final line search alpha, max atom move = 1 2.15225e-11 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.176 | 16.176 | 16.176 | 0.0 | 86.27 Neigh | 1.1618 | 1.1618 | 1.1618 | 0.0 | 6.20 Comm | 0.35908 | 0.35908 | 0.35908 | 0.0 | 1.92 Output | 0.0004015 | 0.0004015 | 0.0004015 | 0.0 | 0.00 Modify | 0.022361 | 0.022361 | 0.022361 | 0.0 | 0.12 Other | | 1.03 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 Neighbor list builds = 134 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1436987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1436987 -404.11694 -404.11694 256.3104 -522.97764 24.046558 1267.8623 -404.11694 0 1437000 -404.12035 -404.12035 -199.3035 26.538642 -508.75758 -115.69156 -404.12035 0 1437100 -404.12105 -404.12105 -26.581279 -38.873776 -54.826461 13.956399 -404.12105 0 1437200 -404.12109 -404.12109 9.638177 4.8282369 16.903289 7.183005 -404.12109 0 1437300 -404.12109 -404.12109 0.12385043 2.4882249 -2.095586 -0.021087556 -404.12109 0 1437400 -404.12109 -404.12109 0.29900537 0.31889803 0.4043204 0.17379768 -404.12109 0 1437500 -404.12109 -404.12109 0.1927964 -0.010082764 -0.086733343 0.67520532 -404.12109 0 1437600 -404.12109 -404.12109 0.23161175 -0.025005059 -0.050689896 0.77053021 -404.12109 0 1437700 -404.12109 -404.12109 -0.22198534 0.7820253 -1.6050669 0.15708559 -404.12109 0 1437800 -404.1211 -404.1211 -0.23015601 0.16030831 -0.16799004 -0.68278629 -404.1211 0 1437900 -404.1211 -404.1211 -0.36052928 -1.0663637 -0.68488233 0.66965819 -404.1211 0 1437992 -404.1211 -404.1211 -0.022832517 -0.035154431 0.025280416 -0.058623535 -404.1211 0 Loop time of 21.3449 on 1 procs for 1005 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.116939758 -404.121095988 -404.121095988 Force two-norm initial, final = 1.22141 7.99756e-05 Force max component initial, final = 1.08384 5.01077e-05 Final line search alpha, max atom move = 1 5.01077e-05 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.27 | 18.27 | 18.27 | 0.0 | 85.59 Neigh | 1.0874 | 1.0874 | 1.0874 | 0.0 | 5.09 Comm | 0.56116 | 0.56116 | 0.56116 | 0.0 | 2.63 Output | 0.00049114 | 0.00049114 | 0.00049114 | 0.0 | 0.00 Modify | 0.043498 | 0.043498 | 0.043498 | 0.0 | 0.20 Other | | 1.383 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 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 : 1437992 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1437992 -404.01127 -404.01127 220.82117 -449.56026 21.837974 1090.1858 -404.01127 0 1438000 -404.01363 -404.01363 35.46344 -14.285662 34.906319 85.769662 -404.01363 0 1438100 -404.01428 -404.01428 2.3454601 20.774512 -16.646407 2.9082751 -404.01428 0 1438200 -404.01429 -404.01429 3.4112208 3.5757083 1.2403384 5.4176157 -404.01429 0 1438300 -404.0143 -404.0143 0.73929636 2.1778385 1.5454768 -1.5054262 -404.0143 0 1438400 -404.0143 -404.0143 -0.0062261271 1.6573147 -0.4479152 -1.2280779 -404.0143 0 1438500 -404.0143 -404.0143 0.12654233 0.68865475 -0.16168013 -0.14734763 -404.0143 0 1438600 -404.0143 -404.0143 0.037680789 0.012138243 0.13319228 -0.03228816 -404.0143 0 1438700 -404.0143 -404.0143 -0.020567847 -0.23073512 0.044456617 0.12457496 -404.0143 0 1438800 -404.0143 -404.0143 0.0021305238 0.0072182561 0.0011632554 -0.0019899401 -404.0143 0 1438825 -404.0143 -404.0143 0.0032754714 0.0073006704 -0.0010931044 0.0036188482 -404.0143 0 Loop time of 17.556 on 1 procs for 833 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.011269574 -404.014296422 -404.014296422 Force two-norm initial, final = 1.04982 8.51384e-06 Force max component initial, final = 0.932178 6.24492e-06 Final line search alpha, max atom move = 1 6.24492e-06 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.123 | 15.123 | 15.123 | 0.0 | 86.14 Neigh | 0.84932 | 0.84932 | 0.84932 | 0.0 | 4.84 Comm | 0.47352 | 0.47352 | 0.47352 | 0.0 | 2.70 Output | 0.00042605 | 0.00042605 | 0.00042605 | 0.0 | 0.00 Modify | 0.0019796 | 0.0019796 | 0.0019796 | 0.0 | 0.01 Other | | 1.108 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 Neighbor list builds = 93 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 : 1438825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1438825 -403.92705 -403.92705 171.77983 -375.96697 17.32242 873.98404 -403.92705 0 1438900 -403.92895 -403.92895 21.437622 -14.737952 53.231943 25.818874 -403.92895 0 1439000 -403.92898 -403.92898 0.34596581 -4.582932 -3.6007351 9.2215645 -403.92898 0 1439100 -403.92899 -403.92899 0.70478829 5.6899782 -5.6788789 2.1032656 -403.92899 0 1439200 -403.92899 -403.92899 0.40963064 0.24837424 0.14428522 0.83623246 -403.92899 0 1439300 -403.92899 -403.92899 0.15742919 0.11492388 0.15901903 0.19834467 -403.92899 0 1439400 -403.92899 -403.92899 -0.015641096 -0.054801812 -0.064060434 0.071938959 -403.92899 0 1439500 -403.92899 -403.92899 -0.038871878 -0.01140566 -0.0048740108 -0.10033596 -403.92899 0 1439600 -403.92899 -403.92899 0.015852527 -0.0049715042 0.02199225 0.030536833 -403.92899 0 1439700 -403.92899 -403.92899 0.00025367539 0.00019515955 0.00031353177 0.00025233484 -403.92899 0 1439784 -403.92899 -403.92899 2.1042703e-08 -6.9828474e-08 6.1081132e-08 7.1875451e-08 -403.92899 0 Loop time of 19.8374 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 = -403.927054635 -403.92898615 -403.92898615 Force two-norm initial, final = 0.846349 1.07363e-10 Force max component initial, final = 0.747465 6.14657e-11 Final line search alpha, max atom move = 1 6.14657e-11 Iterations, force evaluations = 959 1918 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.62 | 17.62 | 17.62 | 0.0 | 88.82 Neigh | 0.55448 | 0.55448 | 0.55448 | 0.0 | 2.80 Comm | 0.51818 | 0.51818 | 0.51818 | 0.0 | 2.61 Output | 0.00042677 | 0.00042677 | 0.00042677 | 0.0 | 0.00 Modify | 0.042881 | 0.042881 | 0.042881 | 0.0 | 0.22 Other | | 1.101 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 72 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1439784 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1439784 -403.86635 -403.86635 133.27591 -267.58388 21.45782 645.95378 -403.86635 0 1439800 -403.86724 -403.86724 -4.5123202 -19.733496 -10.566682 16.763217 -403.86724 0 1439900 -403.86738 -403.86738 7.472681 10.734713 -3.4642373 15.147567 -403.86738 0 1440000 -403.86738 -403.86738 -1.2071871 -0.85287339 0.19831763 -2.9670056 -403.86738 0 1440100 -403.86738 -403.86738 0.48999014 1.5782552 -0.14774806 0.039463221 -403.86738 0 1440200 -403.86738 -403.86738 0.059683814 0.12904264 0.32006394 -0.27005514 -403.86738 0 1440300 -403.86738 -403.86738 0.26290634 0.33541228 0.61582216 -0.1625154 -403.86738 0 1440400 -403.86738 -403.86738 0.011481641 -0.0074518745 -0.0011667472 0.043063545 -403.86738 0 1440451 -403.86738 -403.86738 -0.026699666 -0.065001888 -0.0090616502 -0.0060354594 -403.86738 0 Loop time of 13.8896 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 = -403.866351726 -403.867379511 -403.867379511 Force two-norm initial, final = 0.621536 6.19086e-05 Force max component initial, final = 0.552535 5.56144e-05 Final line search alpha, max atom move = 1 5.56144e-05 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.192 | 12.192 | 12.192 | 0.0 | 87.78 Neigh | 0.51302 | 0.51302 | 0.51302 | 0.0 | 3.69 Comm | 0.32981 | 0.32981 | 0.32981 | 0.0 | 2.37 Output | 0.00035429 | 0.00035429 | 0.00035429 | 0.0 | 0.00 Modify | 0.0015354 | 0.0015354 | 0.0015354 | 0.0 | 0.01 Other | | 0.8525 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1440451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440451 -403.83034 -403.83034 86.289964 -148.56129 11.98062 395.45056 -403.83034 0 1440500 -403.83071 -403.83071 -9.3822683 -4.640778 -18.400316 -5.1057113 -403.83071 0 1440600 -403.83073 -403.83073 -2.8682066 -2.8519415 -3.7860154 -1.966663 -403.83073 0 1440700 -403.83073 -403.83073 -0.083420282 -0.95906269 0.82178639 -0.11298455 -403.83073 0 1440800 -403.83073 -403.83073 0.22679589 -0.045781988 0.65831573 0.06785392 -403.83073 0 1440900 -403.83073 -403.83073 -0.10287625 -0.36004899 0.45940244 -0.40798221 -403.83073 0 1440997 -403.83073 -403.83073 0.028909793 0.043741112 0.10812841 -0.065140144 -403.83073 0 Loop time of 11.2684 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 = -403.830342641 -403.830727002 -403.830727002 Force two-norm initial, final = 0.375294 0.000148929 Force max component initial, final = 0.338306 9.25089e-05 Final line search alpha, max atom move = 1 9.25089e-05 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9405 | 9.9405 | 9.9405 | 0.0 | 88.22 Neigh | 0.32416 | 0.32416 | 0.32416 | 0.0 | 2.88 Comm | 0.26505 | 0.26505 | 0.26505 | 0.0 | 2.35 Output | 0.00024414 | 0.00024414 | 0.00024414 | 0.0 | 0.00 Modify | 0.0012567 | 0.0012567 | 0.0012567 | 0.0 | 0.01 Other | | 0.7372 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1440997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1440997 -403.81985 -403.81985 22.151493 -44.588571 1.7049401 109.33811 -403.81985 0 1441000 -403.81987 -403.81987 -20.19776 55.743268 -164.52643 48.189881 -403.81987 0 1441100 -403.81989 -403.81989 -2.3417031 -1.711112 -0.29213645 -5.0218609 -403.81989 0 1441200 -403.8199 -403.8199 -0.20065354 0.70886393 -2.5179308 1.2071063 -403.8199 0 1441300 -403.8199 -403.8199 -0.30516145 0.31926103 0.15970167 -1.394447 -403.8199 0 1441400 -403.8199 -403.8199 0.28544691 0.34096183 0.58689047 -0.071511556 -403.8199 0 1441500 -403.8199 -403.8199 0.0095934524 0.0031496237 -0.012519964 0.038150697 -403.8199 0 1441600 -403.8199 -403.8199 -0.011260648 0.007943244 -0.028406417 -0.013318771 -403.8199 0 1441700 -403.8199 -403.8199 1.8325107e-05 8.1225171e-05 -3.9359352e-05 1.3109502e-05 -403.8199 0 1441800 -403.8199 -403.8199 9.3992951e-08 5.1670434e-08 1.0694283e-07 1.2336559e-07 -403.8199 0 1441845 -403.8199 -403.8199 1.4022057e-07 2.398007e-07 9.183306e-08 8.9027962e-08 -403.8199 0 Loop time of 17.1138 on 1 procs for 848 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.819851806 -403.81989575 -403.81989575 Force two-norm initial, final = 0.106839 2.39462e-10 Force max component initial, final = 0.0935463 2.05174e-10 Final line search alpha, max atom move = 1 2.05174e-10 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.519 | 15.519 | 15.519 | 0.0 | 90.68 Neigh | 0.14206 | 0.14206 | 0.14206 | 0.0 | 0.83 Comm | 0.39297 | 0.39297 | 0.39297 | 0.0 | 2.30 Output | 0.00044489 | 0.00044489 | 0.00044489 | 0.0 | 0.00 Modify | 0.0019896 | 0.0019896 | 0.0019896 | 0.0 | 0.01 Other | | 1.057 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 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 : 1441845 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1441845 -403.83488 -403.83488 -19.895132 80.877894 -3.5965975 -136.96669 -403.83488 0 1441900 -403.83495 -403.83495 -3.1337764 -8.8637089 -3.0254894 2.487869 -403.83495 0 1442000 -403.83495 -403.83495 -1.2626758 -0.4485649 -3.3847413 0.045278833 -403.83495 0 1442100 -403.83495 -403.83495 -0.55036713 -0.21973314 -0.46638992 -0.96497832 -403.83495 0 1442200 -403.83495 -403.83495 0.010611255 -0.065158592 -0.14043628 0.23742863 -403.83495 0 1442300 -403.83495 -403.83495 0.10299179 0.087982162 0.071382957 0.14961024 -403.83495 0 1442400 -403.83495 -403.83495 -0.00043082766 -0.0014497378 0.0010696629 -0.00091240809 -403.83495 0 1442444 -403.83495 -403.83495 -0.00010265253 -0.00044300706 -0.000105671 0.00024072048 -403.83495 0 Loop time of 12.1872 on 1 procs for 599 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.834877512 -403.834949735 -403.834949735 Force two-norm initial, final = 0.143318 2.98846e-06 Force max component initial, final = 0.117187 7.32131e-07 Final line search alpha, max atom move = 1 7.32131e-07 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.013 | 11.013 | 11.013 | 0.0 | 90.37 Neigh | 0.16532 | 0.16532 | 0.16532 | 0.0 | 1.36 Comm | 0.2833 | 0.2833 | 0.2833 | 0.0 | 2.32 Output | 0.0002768 | 0.0002768 | 0.0002768 | 0.0 | 0.00 Modify | 0.0013759 | 0.0013759 | 0.0013759 | 0.0 | 0.01 Other | | 0.7239 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43308 ave 43308 max 43308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43308 Ave neighs/atom = 373.345 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 : 1442444 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1442444 -403.87538 -403.87538 -76.962439 178.31099 -10.230373 -398.96793 -403.87538 0 1442500 -403.8758 -403.8758 -10.196422 -5.7141071 -8.8035682 -16.071591 -403.8758 0 1442600 -403.87582 -403.87582 -14.319928 -3.4121176 -30.625619 -8.9220489 -403.87582 0 1442700 -403.87582 -403.87582 0.12491319 0.47869802 0.61578817 -0.71974662 -403.87582 0 1442800 -403.87582 -403.87582 -0.37350845 0.43823962 -2.7547794 1.1960144 -403.87582 0 1442900 -403.87582 -403.87582 0.14869833 0.1762362 0.23535303 0.034505765 -403.87582 0 1443000 -403.87582 -403.87582 0.041756083 0.025544287 0.051141415 0.048582548 -403.87582 0 1443100 -403.87582 -403.87582 0.0036587609 0.011715953 -0.0038968498 0.0031571792 -403.87582 0 1443200 -403.87582 -403.87582 1.7824482e-05 -0.00090175395 0.0012934861 -0.00033825869 -403.87582 0 1443233 -403.87582 -403.87582 -0.0001518392 -0.0002045562 -0.00011962015 -0.00013134126 -403.87582 0 Loop time of 16.1862 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 = -403.875381762 -403.875819993 -403.875819993 Force two-norm initial, final = 0.389733 2.32819e-07 Force max component initial, final = 0.341345 1.74987e-07 Final line search alpha, max atom move = 1 1.74987e-07 Iterations, force evaluations = 789 1578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.237 | 14.237 | 14.237 | 0.0 | 87.96 Neigh | 0.52504 | 0.52504 | 0.52504 | 0.0 | 3.24 Comm | 0.50521 | 0.50521 | 0.50521 | 0.0 | 3.12 Output | 0.00038123 | 0.00038123 | 0.00038123 | 0.0 | 0.00 Modify | 0.022211 | 0.022211 | 0.022211 | 0.0 | 0.14 Other | | 0.8966 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43344 ave 43344 max 43344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43344 Ave neighs/atom = 373.655 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 : 1443233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1443233 -403.94039 -403.94039 -140.09279 269.2306 -21.626187 -667.88279 -403.94039 0 1443300 -403.94151 -403.94151 -27.95939 -32.009805 -19.982384 -31.885981 -403.94151 0 1443400 -403.94154 -403.94154 -7.2634602 -7.6380017 -3.7504688 -10.40191 -403.94154 0 1443500 -403.94154 -403.94154 -2.2489446 -7.8857653 1.0501483 0.088783149 -403.94154 0 1443600 -403.94154 -403.94154 -0.026635589 0.71910324 0.064503622 -0.86351363 -403.94154 0 1443700 -403.94154 -403.94154 0.30980646 -0.36341176 0.088518692 1.2043124 -403.94154 0 1443800 -403.94154 -403.94154 0.28321569 -0.30415296 0.4233075 0.73049253 -403.94154 0 1443900 -403.94154 -403.94154 0.13277243 0.038506788 0.23023381 0.1295767 -403.94154 0 1444000 -403.94154 -403.94154 -0.099828811 -0.10189444 -0.098236542 -0.099355449 -403.94154 0 1444100 -403.94154 -403.94154 0.021201869 0.020970417 0.026628701 0.016006488 -403.94154 0 1444126 -403.94154 -403.94154 0.0033428811 0.0099036885 0.016396835 -0.01627188 -403.94154 0 Loop time of 18.5886 on 1 procs for 893 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.94039124 -403.941540999 -403.941540999 Force two-norm initial, final = 0.640472 2.39942e-05 Force max component initial, final = 0.571375 1.40263e-05 Final line search alpha, max atom move = 1 1.40263e-05 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.271 | 16.271 | 16.271 | 0.0 | 87.53 Neigh | 0.53821 | 0.53821 | 0.53821 | 0.0 | 2.90 Comm | 0.37422 | 0.37422 | 0.37422 | 0.0 | 2.01 Output | 0.00044394 | 0.00044394 | 0.00044394 | 0.0 | 0.00 Modify | 0.022644 | 0.022644 | 0.022644 | 0.0 | 0.12 Other | | 1.382 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43332 ave 43332 max 43332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43332 Ave neighs/atom = 373.552 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 : 1444126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1444126 -404.02867 -404.02867 -159.94677 393.84588 -11.92834 -861.75784 -404.02867 0 1444200 -404.03065 -404.03065 16.591454 11.961527 1.7473378 36.065498 -404.03065 0 1444300 -404.03068 -404.03068 3.4243444 2.9527071 1.1905802 6.1297457 -404.03068 0 1444400 -404.03068 -404.03068 -2.2738683 -2.4144154 -1.7123972 -2.6947921 -404.03068 0 1444500 -404.03068 -404.03068 0.11978853 0.16579598 0.15413126 0.039438336 -404.03068 0 1444600 -404.03068 -404.03068 0.1451644 0.26703834 0.15615345 0.012301428 -404.03068 0 1444700 -404.03069 -404.03069 -0.0073930007 0.001516526 -0.0063297666 -0.017365761 -404.03069 0 1444800 -404.03069 -404.03069 -0.0097534666 -0.01951169 -0.0005817357 -0.0091669741 -404.03069 0 1444900 -404.03069 -404.03069 2.504698e-06 1.2740921e-05 6.3963918e-08 -5.2907911e-06 -404.03069 0 1445000 -404.03069 -404.03069 1.4858314e-08 -1.1420215e-06 -1.1998339e-06 2.3864303e-06 -404.03069 0 1445003 -404.03069 -404.03069 -9.6712956e-07 -3.8273107e-07 -1.5979216e-06 -9.2073605e-07 -404.03069 0 Loop time of 18.0261 on 1 procs for 877 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.028665682 -404.030685 -404.030685 Force two-norm initial, final = 0.842942 1.79782e-09 Force max component initial, final = 0.737129 1.36669e-09 Final line search alpha, max atom move = 1 1.36669e-09 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.125 | 16.125 | 16.125 | 0.0 | 89.45 Neigh | 0.49106 | 0.49106 | 0.49106 | 0.0 | 2.72 Comm | 0.41048 | 0.41048 | 0.41048 | 0.0 | 2.28 Output | 0.00046802 | 0.00046802 | 0.00046802 | 0.0 | 0.00 Modify | 0.0020266 | 0.0020266 | 0.0020266 | 0.0 | 0.01 Other | | 0.9969 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43320 ave 43320 max 43320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43320 Ave neighs/atom = 373.448 Neighbor list builds = 53 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 : 1445003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445003 -404.13795 -404.13795 -229.96761 423.84787 -14.783086 -1098.9676 -404.13795 0 1445100 -404.14106 -404.14106 -13.757883 1.2024102 -25.018287 -17.457771 -404.14106 0 1445200 -404.14111 -404.14111 5.9996429 -0.580589 9.9661971 8.6133206 -404.14111 0 1445300 -404.14111 -404.14111 2.0435493 -0.13107931 5.2510001 1.0107272 -404.14111 0 1445400 -404.14111 -404.14111 0.3309811 -0.0079494393 0.55000376 0.45088897 -404.14111 0 1445500 -404.14111 -404.14111 -0.13047446 -0.12209209 -0.75189434 0.48256306 -404.14111 0 1445600 -404.14111 -404.14111 -0.30547415 -0.49605894 -0.44655857 0.026195043 -404.14111 0 1445700 -404.14111 -404.14111 -0.37799737 -0.54441787 -0.59993812 0.010363883 -404.14111 0 1445800 -404.14111 -404.14111 0.0048871077 0.0014195822 -0.016117306 0.029359047 -404.14111 0 1445900 -404.14111 -404.14111 0.077942989 0.037776714 -0.0069047497 0.202957 -404.14111 0 1445917 -404.14111 -404.14111 0.0017758503 0.0026643293 -0.0037443167 0.0064075383 -404.14111 0 Loop time of 19.1231 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 = linesearch alpha is zero Energy initial, next-to-last, final = -404.137946769 -404.141107978 -404.141107978 Force two-norm initial, final = 1.04708 9.64641e-06 Force max component initial, final = 0.939881 5.48058e-06 Final line search alpha, max atom move = 0.5 2.74029e-06 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.913 | 16.913 | 16.913 | 0.0 | 88.44 Neigh | 0.80133 | 0.80133 | 0.80133 | 0.0 | 4.19 Comm | 0.49511 | 0.49511 | 0.49511 | 0.0 | 2.59 Output | 0.00041389 | 0.00041389 | 0.00041389 | 0.0 | 0.00 Modify | 0.0020924 | 0.0020924 | 0.0020924 | 0.0 | 0.01 Other | | 0.9115 | | | 4.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43320 ave 43320 max 43320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43320 Ave neighs/atom = 373.448 Neighbor list builds = 92 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1445917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1445917 -404.26506 -404.26506 -252.19829 481.28412 -1.4476311 -1236.4314 -404.26506 0 1446000 -404.2691 -404.2691 -1.6542871 47.238928 -48.277128 -3.9246615 -404.2691 0 1446100 -404.26923 -404.26923 -2.165321 -7.7027897 -0.098165642 1.3049923 -404.26923 0 1446200 -404.26923 -404.26923 0.71218636 0.65676495 0.78277084 0.69702329 -404.26923 0 1446300 -404.26923 -404.26923 0.46381567 0.82687237 -0.36185621 0.92643084 -404.26923 0 1446400 -404.26923 -404.26923 -0.049991749 0.0087669 0.015229105 -0.17397125 -404.26923 0 1446500 -404.26923 -404.26923 -0.031283546 -0.014256258 -0.013587728 -0.066006652 -404.26923 0 1446524 -404.26923 -404.26923 -0.062679601 0.0019542499 0.0044899245 -0.19448298 -404.26923 0 Loop time of 12.8503 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 = -404.265058619 -404.269234151 -404.269234151 Force two-norm initial, final = 1.18087 0.000172621 Force max component initial, final = 1.0572 0.000166315 Final line search alpha, max atom move = 1 0.000166315 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.077 | 11.077 | 11.077 | 0.0 | 86.20 Neigh | 0.60053 | 0.60053 | 0.60053 | 0.0 | 4.67 Comm | 0.36276 | 0.36276 | 0.36276 | 0.0 | 2.82 Output | 0.00028181 | 0.00028181 | 0.00028181 | 0.0 | 0.00 Modify | 0.021787 | 0.021787 | 0.021787 | 0.0 | 0.17 Other | | 0.7876 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43332 ave 43332 max 43332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43332 Ave neighs/atom = 373.552 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 : 1446524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1446524 -404.40534 -404.40534 -271.11861 523.40749 -10.43744 -1326.3259 -404.40534 0 1446600 -404.41021 -404.41021 107.50828 105.12262 83.298885 134.10333 -404.41021 0 1446700 -404.41035 -404.41035 -3.603047 -1.671647 0.37069982 -9.5081938 -404.41035 0 1446800 -404.41035 -404.41035 3.2010473 3.0569188 3.133904 3.412319 -404.41035 0 1446900 -404.41035 -404.41035 -0.027995315 2.6581601 0.13124308 -2.8733892 -404.41035 0 1447000 -404.41035 -404.41035 0.058957328 2.4058724 -1.0329104 -1.19609 -404.41035 0 1447100 -404.41035 -404.41035 -0.18102307 -0.37492568 -0.37810382 0.2099603 -404.41035 0 1447200 -404.41035 -404.41035 0.10216203 0.18703422 0.16068136 -0.041229502 -404.41035 0 1447248 -404.41035 -404.41035 0.0060605385 0.028363425 0.023551329 -0.033733138 -404.41035 0 Loop time of 15.5679 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 = -404.405340768 -404.410350476 -404.410350476 Force two-norm initial, final = 1.27044 5.58543e-05 Force max component initial, final = 1.13378 2.88408e-05 Final line search alpha, max atom move = 1 2.88408e-05 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.292 | 13.292 | 13.292 | 0.0 | 85.38 Neigh | 0.88006 | 0.88006 | 0.88006 | 0.0 | 5.65 Comm | 0.46603 | 0.46603 | 0.46603 | 0.0 | 2.99 Output | 0.00034976 | 0.00034976 | 0.00034976 | 0.0 | 0.00 Modify | 0.0016613 | 0.0016613 | 0.0016613 | 0.0 | 0.01 Other | | 0.9283 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7236 ave 7236 max 7236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43356 ave 43356 max 43356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43356 Ave neighs/atom = 373.759 Neighbor list builds = 116 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 : 1447248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1447248 -404.55282 -404.55282 -290.58909 493.00238 21.029807 -1385.7995 -404.55282 0 1447300 -404.55797 -404.55797 -141.40845 -112.65789 -142.68262 -168.88483 -404.55797 0 1447400 -404.55835 -404.55835 -6.8769671 -5.0559088 -14.154865 -1.4201274 -404.55835 0 1447500 -404.55835 -404.55835 1.2311544 3.9359602 3.5343115 -3.7768087 -404.55835 0 1447600 -404.55836 -404.55836 0.54315327 0.77045255 -0.1785631 1.0375704 -404.55836 0 1447700 -404.55836 -404.55836 -0.32697899 -1.4064258 0.4286169 -0.0031280706 -404.55836 0 1447800 -404.55836 -404.55836 0.60460724 0.69546063 -0.014171977 1.1325331 -404.55836 0 1447900 -404.55836 -404.55836 -0.32279122 -0.028035975 0.015763012 -0.9561007 -404.55836 0 1448000 -404.55836 -404.55836 -0.055587966 -0.050038042 -0.015255079 -0.10147078 -404.55836 0 1448100 -404.55836 -404.55836 -0.00028472363 -0.0049648087 0.0049231909 -0.00081255306 -404.55836 0 1448200 -404.55836 -404.55836 -0.00032194248 -0.00028045676 -0.00013844566 -0.00054692502 -404.55836 0 1448214 -404.55836 -404.55836 -8.4158049e-06 -0.0001376457 0.00011364271 -1.2444208e-06 -404.55836 0 Loop time of 20.4858 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 = -404.552824662 -404.55835584 -404.55835584 Force two-norm initial, final = 1.31148 1.848e-07 Force max component initial, final = 1.18429 1.17569e-07 Final line search alpha, max atom move = 1 1.17569e-07 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.972 | 17.972 | 17.972 | 0.0 | 87.73 Neigh | 0.92157 | 0.92157 | 0.92157 | 0.0 | 4.50 Comm | 0.31489 | 0.31489 | 0.31489 | 0.0 | 1.54 Output | 0.00052047 | 0.00052047 | 0.00052047 | 0.0 | 0.00 Modify | 0.022619 | 0.022619 | 0.022619 | 0.0 | 0.11 Other | | 1.254 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43384 ave 43384 max 43384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43384 Ave neighs/atom = 374 Neighbor list builds = 122 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 : 1448214 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1448214 -404.70025 -404.70025 -269.31258 481.74986 52.825599 -1342.5132 -404.70025 0 1448300 -404.70553 -404.70553 -29.030385 -37.471731 -82.868716 33.249291 -404.70553 0 1448400 -404.70566 -404.70566 -1.7316843 8.5213416 -15.6165 1.9001054 -404.70566 0 1448500 -404.70567 -404.70567 1.7387712 -2.1054234 1.0445783 6.2771587 -404.70567 0 1448600 -404.70567 -404.70567 0.28839135 0.35283988 0.11276289 0.39957129 -404.70567 0 1448700 -404.70567 -404.70567 0.13704657 0.127057 0.15976203 0.12432069 -404.70567 0 1448800 -404.70567 -404.70567 0.016002562 0.0324262 0.022693829 -0.0071123428 -404.70567 0 1448900 -404.70567 -404.70567 0.038434503 0.050556497 0.010913206 0.053833806 -404.70567 0 1449000 -404.70567 -404.70567 0.0097416098 -0.01420993 -0.0043433491 0.047778108 -404.70567 0 1449100 -404.70567 -404.70567 0.0020358079 0.014621731 0.0017470621 -0.010261369 -404.70567 0 1449200 -404.70567 -404.70567 0.008354235 0.0046566904 0.012862063 0.0075439512 -404.70567 0 1449300 -404.70567 -404.70567 0.0034713334 0.0046631781 0.0031571791 0.0025936429 -404.70567 0 1449339 -404.70567 -404.70567 6.5329234e-06 7.248647e-06 5.5482269e-07 1.17953e-05 -404.70567 0 Loop time of 23.9358 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 = -404.700246348 -404.705668476 -404.705668476 Force two-norm initial, final = 1.27399 1.6501e-07 Force max component initial, final = 1.14699 3.90703e-08 Final line search alpha, max atom move = 1 3.90703e-08 Iterations, force evaluations = 1125 2250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.927 | 20.927 | 20.927 | 0.0 | 87.43 Neigh | 1.0914 | 1.0914 | 1.0914 | 0.0 | 4.56 Comm | 0.55399 | 0.55399 | 0.55399 | 0.0 | 2.31 Output | 0.0005126 | 0.0005126 | 0.0005126 | 0.0 | 0.00 Modify | 0.02304 | 0.02304 | 0.02304 | 0.0 | 0.10 Other | | 1.34 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43400 ave 43400 max 43400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43400 Ave neighs/atom = 374.138 Neighbor list builds = 134 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1449339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1449339 -404.83857 -404.83857 -259.87519 388.76278 80.318503 -1248.7068 -404.83857 0 1449400 -404.84304 -404.84304 -45.400413 -135.28167 -74.603107 73.683539 -404.84304 0 1449500 -404.84332 -404.84332 0.4687205 -30.362547 -4.5817296 36.350438 -404.84332 0 1449600 -404.84333 -404.84333 -0.9590018 -5.3403882 1.0657802 1.3976025 -404.84333 0 1449700 -404.84333 -404.84333 -1.7040537 1.5740843 -2.9970456 -3.6891996 -404.84333 0 1449800 -404.84333 -404.84333 0.22885072 0.12812182 0.89545032 -0.33701997 -404.84333 0 1449900 -404.84333 -404.84333 -0.76023445 -0.39402742 -1.9233305 0.036654605 -404.84333 0 1450000 -404.84333 -404.84333 0.046912255 0.061146702 0.010049183 0.069540879 -404.84333 0 1450100 -404.84333 -404.84333 -0.007902271 0.011962224 -0.034497218 -0.0011718187 -404.84333 0 1450200 -404.84333 -404.84333 -0.0044692088 0.0092523699 -0.013886758 -0.0087732387 -404.84333 0 1450300 -404.84333 -404.84333 -0.004689633 0.0011631732 0.0076162546 -0.022848327 -404.84333 0 1450400 -404.84333 -404.84333 -2.643434e-06 -0.0017739002 -0.0013910694 0.0031570392 -404.84333 0 1450500 -404.84333 -404.84333 -6.2572927e-07 -1.5224332e-06 2.0022317e-07 -5.5497776e-07 -404.84333 0 1450564 -404.84333 -404.84333 2.5227772e-09 -1.4544886e-08 -7.2416131e-08 9.4529349e-08 -404.84333 0 Loop time of 25.9171 on 1 procs for 1225 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.838565886 -404.84332856 -404.84332856 Force two-norm initial, final = 1.17072 1.04705e-10 Force max component initial, final = 1.06658 8.07577e-11 Final line search alpha, max atom move = 1 8.07577e-11 Iterations, force evaluations = 1225 2450 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.375 | 22.375 | 22.375 | 0.0 | 86.33 Neigh | 1.0802 | 1.0802 | 1.0802 | 0.0 | 4.17 Comm | 0.87567 | 0.87567 | 0.87567 | 0.0 | 3.38 Output | 0.00059247 | 0.00059247 | 0.00059247 | 0.0 | 0.00 Modify | 0.0028021 | 0.0028021 | 0.0028021 | 0.0 | 0.01 Other | | 1.583 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43408 ave 43408 max 43408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43408 Ave neighs/atom = 374.207 Neighbor list builds = 138 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 : 1450564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1450564 -404.9578 -404.9578 -232.52375 241.91315 119.73322 -1059.2176 -404.9578 0 1450600 -404.96096 -404.96096 66.013251 58.515554 88.098155 51.426043 -404.96096 0 1450700 -404.96128 -404.96128 6.3009594 12.557603 2.5097476 3.8355275 -404.96128 0 1450800 -404.96129 -404.96129 1.1176721 -2.1574825 -0.58147056 6.0919693 -404.96129 0 1450900 -404.96129 -404.96129 -4.4082177 -4.5816078 -2.4341493 -6.2088959 -404.96129 0 1451000 -404.96129 -404.96129 -0.17425849 0.28717443 0.068042438 -0.87799232 -404.96129 0 1451100 -404.96129 -404.96129 -0.13183838 -0.26513047 -0.26415307 0.13376842 -404.96129 0 1451200 -404.96129 -404.96129 -0.1565963 -0.18132554 -0.11490762 -0.17355574 -404.96129 0 1451272 -404.96129 -404.96129 0.019514978 0.065510244 0.010528276 -0.017493586 -404.96129 0 Loop time of 15.3638 on 1 procs for 708 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.957795324 -404.961290061 -404.961290061 Force two-norm initial, final = 0.97905 5.94429e-05 Force max component initial, final = 0.904518 5.5922e-05 Final line search alpha, max atom move = 1 5.5922e-05 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.017 | 13.017 | 13.017 | 0.0 | 84.73 Neigh | 0.99094 | 0.99094 | 0.99094 | 0.0 | 6.45 Comm | 0.4862 | 0.4862 | 0.4862 | 0.0 | 3.16 Output | 0.00033236 | 0.00033236 | 0.00033236 | 0.0 | 0.00 Modify | 0.018047 | 0.018047 | 0.018047 | 0.0 | 0.12 Other | | 0.8508 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43420 ave 43420 max 43420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43420 Ave neighs/atom = 374.31 Neighbor list builds = 118 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 : 1451272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1451272 -405.04854 -405.04854 -171.16346 109.95825 179.67463 -803.12326 -405.04854 0 1451300 -405.05032 -405.05032 -29.208994 21.994994 -56.077546 -53.544432 -405.05032 0 1451400 -405.05054 -405.05054 -8.981697 -23.578945 6.9130327 -10.279179 -405.05054 0 1451500 -405.05055 -405.05055 -9.7610935 -13.017074 -12.956793 -3.3094138 -405.05055 0 1451600 -405.05056 -405.05056 0.66708052 2.3301239 1.3190376 -1.6479199 -405.05056 0 1451700 -405.05056 -405.05056 0.94488784 -3.1673109 4.6870916 1.3148828 -405.05056 0 1451800 -405.05056 -405.05056 -0.54013446 0.11201975 -0.13048464 -1.6019385 -405.05056 0 1451900 -405.05056 -405.05056 -0.23531082 -0.22984229 -0.15816011 -0.31793006 -405.05056 0 1452000 -405.05056 -405.05056 -0.1752986 -0.3322566 -0.11074537 -0.082893817 -405.05056 0 1452100 -405.05056 -405.05056 0.040592159 0.01895001 -0.010221502 0.11304797 -405.05056 0 1452200 -405.05056 -405.05056 0.029741965 0.031127935 0.033215655 0.024882307 -405.05056 0 1452269 -405.05056 -405.05056 1.5365406e-05 -0.00067676856 -0.00081066152 0.0015335263 -405.05056 0 Loop time of 21.1262 on 1 procs for 997 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.048539731 -405.050556292 -405.050556292 Force two-norm initial, final = 0.743493 3.30268e-06 Force max component initial, final = 0.685693 1.30949e-06 Final line search alpha, max atom move = 1 1.30949e-06 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.449 | 18.449 | 18.449 | 0.0 | 87.33 Neigh | 0.86879 | 0.86879 | 0.86879 | 0.0 | 4.11 Comm | 0.49575 | 0.49575 | 0.49575 | 0.0 | 2.35 Output | 0.00047755 | 0.00047755 | 0.00047755 | 0.0 | 0.00 Modify | 0.0022874 | 0.0022874 | 0.0022874 | 0.0 | 0.01 Other | | 1.309 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43432 ave 43432 max 43432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43432 Ave neighs/atom = 374.414 Neighbor list builds = 110 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1452269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1452269 -405.10364 -405.10364 -94.582246 -54.636112 242.00948 -471.1201 -405.10364 0 1452300 -405.10428 -405.10428 -19.82192 46.24534 4.2760355 -109.98714 -405.10428 0 1452400 -405.10437 -405.10437 -3.8176754 -8.9718108 -1.3886859 -1.0925295 -405.10437 0 1452500 -405.10438 -405.10438 -1.5866981 -3.0341816 -1.0807482 -0.64516435 -405.10438 0 1452600 -405.10438 -405.10438 0.067175279 1.0726104 0.19145121 -1.0625358 -405.10438 0 1452700 -405.10438 -405.10438 0.70801526 1.3702354 1.3705619 -0.61675147 -405.10438 0 1452800 -405.10438 -405.10438 -0.18048667 -0.052420389 -0.13122748 -0.35781214 -405.10438 0 1452900 -405.10438 -405.10438 0.046663688 0.075323949 0.077790075 -0.013122961 -405.10438 0 1453000 -405.10438 -405.10438 -0.0028466635 -0.046299125 -0.046475909 0.084235044 -405.10438 0 1453054 -405.10438 -405.10438 -1.122124e-05 -2.2208072e-05 1.1497175e-05 -2.2952823e-05 -405.10438 0 Loop time of 16.8156 on 1 procs for 785 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.103639037 -405.104380416 -405.104380416 Force two-norm initial, final = 0.474595 5.14677e-07 Force max component initial, final = 0.402178 1.0126e-07 Final line search alpha, max atom move = 1 1.0126e-07 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.561 | 14.561 | 14.561 | 0.0 | 86.59 Neigh | 0.89699 | 0.89699 | 0.89699 | 0.0 | 5.33 Comm | 0.48266 | 0.48266 | 0.48266 | 0.0 | 2.87 Output | 0.020795 | 0.020795 | 0.020795 | 0.0 | 0.12 Modify | 0.0018196 | 0.0018196 | 0.0018196 | 0.0 | 0.01 Other | | 0.8519 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43420 ave 43420 max 43420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43420 Ave neighs/atom = 374.31 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 : 1453054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453054 -405.11995 -405.11995 -40.304067 -271.92876 301.69362 -150.67705 -405.11995 0 1453100 -405.12007 -405.12007 5.2299927 -3.266243 11.668379 7.2878416 -405.12007 0 1453200 -405.12008 -405.12008 2.8805877 1.1623915 6.3120598 1.1673117 -405.12008 0 1453300 -405.12008 -405.12008 -1.2214127 -0.088558933 -0.91425505 -2.6614241 -405.12008 0 1453400 -405.12008 -405.12008 0.15160956 0.34059717 0.12269209 -0.0084605815 -405.12008 0 1453500 -405.12008 -405.12008 0.050373973 0.043338707 0.098936085 0.0088471273 -405.12008 0 1453600 -405.12008 -405.12008 0.010743309 -0.01102254 0.048532462 -0.0052799957 -405.12008 0 1453700 -405.12008 -405.12008 0.012992759 0.0036704311 0.04044914 -0.0051412941 -405.12008 0 1453800 -405.12008 -405.12008 4.5512438e-06 -6.905704e-05 4.3016973e-05 3.9693798e-05 -405.12008 0 1453839 -405.12008 -405.12008 -2.9050621e-07 -3.6712683e-07 -2.8072351e-07 -2.236683e-07 -405.12008 0 Loop time of 15.9903 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 = -405.119946915 -405.120078155 -405.120078155 Force two-norm initial, final = 0.372813 1.00586e-09 Force max component initial, final = 0.257526 3.13415e-10 Final line search alpha, max atom move = 1 3.13415e-10 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.527 | 14.527 | 14.527 | 0.0 | 90.85 Neigh | 0.10702 | 0.10702 | 0.10702 | 0.0 | 0.67 Comm | 0.36653 | 0.36653 | 0.36653 | 0.0 | 2.29 Output | 0.00038862 | 0.00038862 | 0.00038862 | 0.0 | 0.00 Modify | 0.0018337 | 0.0018337 | 0.0018337 | 0.0 | 0.01 Other | | 0.988 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43406 ave 43406 max 43406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43406 Ave neighs/atom = 374.19 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 : 1453839 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1453839 -405.09898 -405.09898 28.020639 -404.04186 330.01544 158.08834 -405.09898 0 1453900 -405.09917 -405.09917 20.044688 25.424051 13.674844 21.035167 -405.09917 0 1454000 -405.09918 -405.09918 1.6998072 1.7579014 1.8611585 1.4803617 -405.09918 0 1454100 -405.09918 -405.09918 -0.29400089 -0.65679316 -0.39025234 0.16504284 -405.09918 0 1454200 -405.09918 -405.09918 -0.324296 -0.11573386 -1.2868096 0.4296555 -405.09918 0 1454300 -405.09918 -405.09918 0.32248183 0.3681244 0.11531039 0.48401068 -405.09918 0 1454400 -405.09918 -405.09918 -0.00018387071 0.00040637541 -0.00037205257 -0.00058593497 -405.09918 0 1454477 -405.09918 -405.09918 -3.4199534e-05 -8.4770108e-05 -0.00016197519 0.0001441467 -405.09918 0 Loop time of 13.3618 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 = -405.098976574 -405.099179824 -405.099179824 Force two-norm initial, final = 0.469217 2.68161e-07 Force max component initial, final = 0.34488 1.38236e-07 Final line search alpha, max atom move = 1 1.38236e-07 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.734 | 11.734 | 11.734 | 0.0 | 87.82 Neigh | 0.45705 | 0.45705 | 0.45705 | 0.0 | 3.42 Comm | 0.32634 | 0.32634 | 0.32634 | 0.0 | 2.44 Output | 0.00032115 | 0.00032115 | 0.00032115 | 0.0 | 0.00 Modify | 0.0014577 | 0.0014577 | 0.0014577 | 0.0 | 0.01 Other | | 0.843 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43383 ave 43383 max 43383 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43383 Ave neighs/atom = 373.991 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1454477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1454477 -405.04681 -405.04681 92.515185 -520.48931 353.96662 444.06825 -405.04681 0 1454500 -405.04752 -405.04752 -10.66993 -7.4096147 -7.293888 -17.306286 -405.04752 0 1454600 -405.04761 -405.04761 5.6799787 13.159617 0.72751974 3.1527992 -405.04761 0 1454700 -405.04762 -405.04762 -0.15182516 -1.5167964 -2.8368755 3.8981964 -405.04762 0 1454800 -405.04762 -405.04762 -1.1008002 -3.6460859 0.94926641 -0.60558103 -405.04762 0 1454900 -405.04762 -405.04762 0.096489432 0.01958383 0.19434624 0.075538227 -405.04762 0 1455000 -405.04762 -405.04762 0.26462223 0.26053685 0.39737776 0.13595209 -405.04762 0 1455100 -405.04762 -405.04762 0.012723411 0.077174885 -0.0091215902 -0.029883061 -405.04762 0 1455200 -405.04762 -405.04762 -0.001946692 0.00087476991 -0.0044563832 -0.0022584629 -405.04762 0 1455300 -405.04762 -405.04762 1.7296845e-06 3.2646202e-06 -1.9954471e-06 3.9198802e-06 -405.04762 0 1455357 -405.04762 -405.04762 1.0083487e-08 -1.5205302e-08 4.8264124e-09 4.062935e-08 -405.04762 0 Loop time of 18.3539 on 1 procs for 880 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.046812569 -405.047616756 -405.047616756 Force two-norm initial, final = 0.671633 3.92918e-11 Force max component initial, final = 0.44429 3.46783e-11 Final line search alpha, max atom move = 1 3.46783e-11 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.273 | 16.273 | 16.273 | 0.0 | 88.66 Neigh | 0.55009 | 0.55009 | 0.55009 | 0.0 | 3.00 Comm | 0.5064 | 0.5064 | 0.5064 | 0.0 | 2.76 Output | 0.00042915 | 0.00042915 | 0.00042915 | 0.0 | 0.00 Modify | 0.0021057 | 0.0021057 | 0.0021057 | 0.0 | 0.01 Other | | 1.022 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43379 ave 43379 max 43379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43379 Ave neighs/atom = 373.957 Neighbor list builds = 76 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1455357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1455357 -404.97229 -404.97229 145.34377 -595.4901 359.72476 671.79667 -404.97229 0 1455400 -404.9737 -404.9737 -28.724652 -10.88601 -19.82886 -55.459086 -404.9737 0 1455500 -404.97384 -404.97384 -1.0004413 -3.818936 5.0172743 -4.199662 -404.97384 0 1455600 -404.97384 -404.97384 -1.1165395 -0.26753302 -3.2071664 0.12508093 -404.97384 0 1455700 -404.97384 -404.97384 -0.0046375431 -1.5394769 0.79759485 0.72796938 -404.97384 0 1455800 -404.97384 -404.97384 -0.26818252 -0.44168297 -0.20069439 -0.16217019 -404.97384 0 1455900 -404.97384 -404.97384 0.11706103 0.1023437 0.11249973 0.13633964 -404.97384 0 1456000 -404.97384 -404.97384 0.12264219 0.10821763 0.15786744 0.1018415 -404.97384 0 1456100 -404.97384 -404.97384 -8.7665504e-05 -0.00038842973 -0.00088494112 0.0010103743 -404.97384 0 1456200 -404.97384 -404.97384 -5.8684425e-09 1.1645008e-08 -1.7038107e-08 -1.2212228e-08 -404.97384 0 1456273 -404.97384 -404.97384 -1.2505524e-08 -1.2394339e-08 -1.6645203e-08 -8.4770293e-09 -404.97384 0 Loop time of 19.2398 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 = -404.97229209 -404.973838051 -404.973838051 Force two-norm initial, final = 0.848211 1.99185e-11 Force max component initial, final = 0.573492 1.42082e-11 Final line search alpha, max atom move = 1 1.42082e-11 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.861 | 16.861 | 16.861 | 0.0 | 87.64 Neigh | 0.69602 | 0.69602 | 0.69602 | 0.0 | 3.62 Comm | 0.54363 | 0.54363 | 0.54363 | 0.0 | 2.83 Output | 0.00045204 | 0.00045204 | 0.00045204 | 0.0 | 0.00 Modify | 0.0021236 | 0.0021236 | 0.0021236 | 0.0 | 0.01 Other | | 1.137 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43386 ave 43386 max 43386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43386 Ave neighs/atom = 374.017 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 : 1456273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1456273 -404.88524 -404.88524 171.49174 -650.60589 355.25951 809.82159 -404.88524 0 1456300 -404.88716 -404.88716 -23.958053 -20.332338 0.48360554 -52.025426 -404.88716 0 1456400 -404.88732 -404.88732 -12.182411 -25.187819 3.969449 -15.328864 -404.88732 0 1456500 -404.88734 -404.88734 -1.6768517 -1.6682123 -4.2545531 0.89221043 -404.88734 0 1456600 -404.88734 -404.88734 0.45752439 1.7427498 0.94950698 -1.3196836 -404.88734 0 1456700 -404.88734 -404.88734 -0.5426593 -0.61197232 -2.4514915 1.4354859 -404.88734 0 1456800 -404.88734 -404.88734 -0.34944181 -1.2099941 -0.24255628 0.4042249 -404.88734 0 1456900 -404.88734 -404.88734 0.18831937 -0.26325012 0.72718842 0.1010198 -404.88734 0 1457000 -404.88734 -404.88734 -0.0025917965 0.025307882 0.0088501244 -0.041933396 -404.88734 0 1457100 -404.88734 -404.88734 -0.019611412 -0.01948803 0.00086898664 -0.040215192 -404.88734 0 1457200 -404.88734 -404.88734 -0.015136018 -0.010581187 -0.0089335871 -0.02589328 -404.88734 0 1457300 -404.88734 -404.88734 -0.010100341 -0.001033772 -0.0077630462 -0.021504204 -404.88734 0 1457400 -404.88734 -404.88734 0.00076298572 0.00064447128 0.001109876 0.00053460984 -404.88734 0 1457416 -404.88734 -404.88734 1.1496577e-05 -4.5531688e-05 -9.3607673e-05 0.00017362909 -404.88734 0 Loop time of 23.6828 on 1 procs for 1143 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.885237887 -404.887337003 -404.887337003 Force two-norm initial, final = 0.96477 1.75736e-07 Force max component initial, final = 0.691407 1.48239e-07 Final line search alpha, max atom move = 1 1.48239e-07 Iterations, force evaluations = 1143 2286 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.581 | 20.581 | 20.581 | 0.0 | 86.90 Neigh | 0.74836 | 0.74836 | 0.74836 | 0.0 | 3.16 Comm | 0.69289 | 0.69289 | 0.69289 | 0.0 | 2.93 Output | 0.00057602 | 0.00057602 | 0.00057602 | 0.0 | 0.00 Modify | 0.059886 | 0.059886 | 0.059886 | 0.0 | 0.25 Other | | 1.6 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 85 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 : 1457416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457416 -404.79498 -404.79498 170.88173 -645.02023 303.57021 854.09522 -404.79498 0 1457500 -404.79713 -404.79713 39.420708 26.231186 29.345974 62.684964 -404.79713 0 1457600 -404.79717 -404.79717 3.1829389 0.65221056 6.352213 2.5443931 -404.79717 0 1457700 -404.79717 -404.79717 2.0259285 2.7309939 1.7673135 1.5794782 -404.79717 0 1457800 -404.79717 -404.79717 0.3421938 -0.47700558 2.770612 -1.267025 -404.79717 0 1457900 -404.79717 -404.79717 -0.4765765 -0.88886749 0.75200379 -1.2928658 -404.79717 0 1457954 -404.79717 -404.79717 -0.0055251267 -0.020987751 -0.04790582 0.052318191 -404.79717 0 Loop time of 11.6839 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 = -404.794977366 -404.797173574 -404.797173574 Force two-norm initial, final = 0.979293 9.50707e-05 Force max component initial, final = 0.729383 4.46727e-05 Final line search alpha, max atom move = 1 4.46727e-05 Iterations, force evaluations = 538 1076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9371 | 9.9371 | 9.9371 | 0.0 | 85.05 Neigh | 0.80816 | 0.80816 | 0.80816 | 0.0 | 6.92 Comm | 0.34805 | 0.34805 | 0.34805 | 0.0 | 2.98 Output | 0.00027466 | 0.00027466 | 0.00027466 | 0.0 | 0.00 Modify | 0.0012593 | 0.0012593 | 0.0012593 | 0.0 | 0.01 Other | | 0.5891 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44350 ave 44350 max 44350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44350 Ave neighs/atom = 382.328 Neighbor list builds = 100 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1457954 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1457954 -404.70938 -404.70938 154.41352 -598.20161 259.67507 801.76711 -404.70938 0 1458000 -404.71125 -404.71125 6.8576033 -1.3337111 -12.011834 33.918355 -404.71125 0 1458100 -404.71131 -404.71131 1.9055977 2.0697262 -0.78753476 4.4346017 -404.71131 0 1458200 -404.71132 -404.71132 1.5957306 2.6638044 2.5391931 -0.41580579 -404.71132 0 1458300 -404.71132 -404.71132 0.76394863 3.0624806 0.39445119 -1.1650859 -404.71132 0 1458400 -404.71132 -404.71132 -0.63694826 -0.025136565 -1.5010565 -0.38465169 -404.71132 0 1458500 -404.71132 -404.71132 0.1203712 0.17064968 0.15818387 0.032280057 -404.71132 0 1458600 -404.71132 -404.71132 -0.016405799 -0.012051419 -0.011721838 -0.02544414 -404.71132 0 1458700 -404.71132 -404.71132 0.0021149201 0.0021296846 0.00076989207 0.0034451836 -404.71132 0 1458800 -404.71132 -404.71132 -1.9484309e-06 -1.0077393e-07 -3.1687133e-06 -2.5758055e-06 -404.71132 0 1458900 -404.71132 -404.71132 -1.0007499e-07 -1.1981241e-07 -6.8267489e-08 -1.1214506e-07 -404.71132 0 1458930 -404.71132 -404.71132 -2.9000474e-08 4.9613995e-09 -3.7030499e-08 -5.4932321e-08 -404.71132 0 Loop time of 20.2712 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 = -404.709384968 -404.711318153 -404.711318153 Force two-norm initial, final = 0.911057 6.23631e-11 Force max component initial, final = 0.684796 4.69122e-11 Final line search alpha, max atom move = 1 4.69122e-11 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.936 | 17.936 | 17.936 | 0.0 | 88.48 Neigh | 0.60868 | 0.60868 | 0.60868 | 0.0 | 3.00 Comm | 0.45876 | 0.45876 | 0.45876 | 0.0 | 2.26 Output | 0.00047898 | 0.00047898 | 0.00047898 | 0.0 | 0.00 Modify | 0.022685 | 0.022685 | 0.022685 | 0.0 | 0.11 Other | | 1.244 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43386 ave 43386 max 43386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43386 Ave neighs/atom = 374.017 Neighbor list builds = 76 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1458930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1458930 -404.63467 -404.63467 155.97995 -493.41706 227.61731 733.73961 -404.63467 0 1459000 -404.63616 -404.63616 7.3291 -4.7177851 7.3856866 19.319398 -404.63616 0 1459100 -404.63619 -404.63619 -0.64995995 5.9899227 -4.4776177 -3.4621849 -404.63619 0 1459200 -404.6362 -404.6362 0.34378186 1.5624899 -2.0790112 1.5478669 -404.6362 0 1459300 -404.6362 -404.6362 1.8796981 0.51947543 1.5602684 3.5593505 -404.6362 0 1459400 -404.6362 -404.6362 0.0044825249 -0.093823917 -0.079683225 0.18695472 -404.6362 0 1459500 -404.6362 -404.6362 -0.065099678 -0.49060048 0.088410316 0.20689113 -404.6362 0 1459600 -404.6362 -404.6362 0.015399891 0.011053965 0.004812642 0.030333066 -404.6362 0 1459700 -404.6362 -404.6362 -2.3936847e-07 0.00016510062 0.00012169052 -0.00028750925 -404.6362 0 1459772 -404.6362 -404.6362 -1.6444061e-07 -2.8629516e-07 -4.0315893e-07 1.9613225e-07 -404.6362 0 Loop time of 17.4574 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 = -404.634673519 -404.63619649 -404.63619649 Force two-norm initial, final = 0.804768 6.41473e-10 Force max component initial, final = 0.626775 3.4439e-10 Final line search alpha, max atom move = 1 3.4439e-10 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.32 | 15.32 | 15.32 | 0.0 | 87.75 Neigh | 0.60291 | 0.60291 | 0.60291 | 0.0 | 3.45 Comm | 0.48336 | 0.48336 | 0.48336 | 0.0 | 2.77 Output | 0.00040054 | 0.00040054 | 0.00040054 | 0.0 | 0.00 Modify | 0.022238 | 0.022238 | 0.022238 | 0.0 | 0.13 Other | | 1.029 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43366 ave 43366 max 43366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43366 Ave neighs/atom = 373.845 Neighbor list builds = 78 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1459772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1459772 -404.57549 -404.57549 117.51915 -389.04174 169.35497 572.24422 -404.57549 0 1459800 -404.57633 -404.57633 8.1967354 -39.569577 87.612935 -23.453152 -404.57633 0 1459900 -404.5764 -404.5764 11.875297 -4.937835 9.9636899 30.600036 -404.5764 0 1460000 -404.57642 -404.57642 2.1600662 2.354716 -0.13377994 4.2592627 -404.57642 0 1460100 -404.57642 -404.57642 -1.560728 -1.4870784 0.31692599 -3.5120317 -404.57642 0 1460200 -404.57642 -404.57642 0.89741937 2.5707616 0.62822315 -0.50672667 -404.57642 0 1460300 -404.57642 -404.57642 -0.12983267 0.29452943 -0.057562219 -0.62646521 -404.57642 0 1460400 -404.57642 -404.57642 0.022019188 -0.05978804 0.043693638 0.082151967 -404.57642 0 1460500 -404.57642 -404.57642 0.00012325962 0.0050308568 -0.0038372029 -0.00082387498 -404.57642 0 1460600 -404.57642 -404.57642 -6.9186664e-06 2.5608157e-05 -0.00010109428 5.4730122e-05 -404.57642 0 1460694 -404.57642 -404.57642 -1.6293293e-07 -1.6567741e-07 -1.3409847e-07 -1.8902292e-07 -404.57642 0 Loop time of 19.5275 on 1 procs for 922 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.575490487 -404.576424426 -404.576424426 Force two-norm initial, final = 0.628489 2.79847e-10 Force max component initial, final = 0.488889 1.61477e-10 Final line search alpha, max atom move = 1 1.61477e-10 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.733 | 16.733 | 16.733 | 0.0 | 85.69 Neigh | 1.0307 | 1.0307 | 1.0307 | 0.0 | 5.28 Comm | 0.61811 | 0.61811 | 0.61811 | 0.0 | 3.17 Output | 0.00044942 | 0.00044942 | 0.00044942 | 0.0 | 0.00 Modify | 0.0021334 | 0.0021334 | 0.0021334 | 0.0 | 0.01 Other | | 1.143 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43370 ave 43370 max 43370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43370 Ave neighs/atom = 373.879 Neighbor list builds = 124 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1460694 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1460694 -404.53486 -404.53486 81.764216 -259.67769 116.77162 388.19872 -404.53486 0 1460700 -404.53515 -404.53515 -6.9846947 16.396347 -13.592752 -23.757679 -404.53515 0 1460800 -404.53529 -404.53529 -14.165368 -38.380107 -4.6707551 0.55475929 -404.53529 0 1460900 -404.53529 -404.53529 -2.3033814 -0.54856015 -1.3488118 -5.0127722 -404.53529 0 1461000 -404.53529 -404.53529 1.6162807 0.55411677 2.4432416 1.8514838 -404.53529 0 1461100 -404.53529 -404.53529 0.60249136 0.82726642 0.82084683 0.15936084 -404.53529 0 1461200 -404.53529 -404.53529 -0.035450838 -0.08843077 0.02958589 -0.047507633 -404.53529 0 1461300 -404.53529 -404.53529 -0.0002209608 0.022524313 0.001898586 -0.025085781 -404.53529 0 1461400 -404.53529 -404.53529 -0.00034642616 -0.000964785 -0.00076531547 0.00069082199 -404.53529 0 1461500 -404.53529 -404.53529 -1.3941823e-07 -7.4718021e-07 1.4698384e-06 -1.1409129e-06 -404.53529 0 1461537 -404.53529 -404.53529 1.2862718e-08 8.4704804e-09 -1.2775528e-08 4.2893203e-08 -404.53529 0 Loop time of 17.3379 on 1 procs for 843 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.534856434 -404.535292999 -404.535292999 Force two-norm initial, final = 0.42507 1.71625e-10 Force max component initial, final = 0.331686 3.66471e-11 Final line search alpha, max atom move = 1 3.66471e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.553 | 15.553 | 15.553 | 0.0 | 89.71 Neigh | 0.41982 | 0.41982 | 0.41982 | 0.0 | 2.42 Comm | 0.3836 | 0.3836 | 0.3836 | 0.0 | 2.21 Output | 0.00047207 | 0.00047207 | 0.00047207 | 0.0 | 0.00 Modify | 0.0019999 | 0.0019999 | 0.0019999 | 0.0 | 0.01 Other | | 0.9787 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43350 ave 43350 max 43350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43350 Ave neighs/atom = 373.707 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 : 1461537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1461537 -404.51497 -404.51497 47.250442 -116.98918 51.192681 207.54783 -404.51497 0 1461600 -404.51508 -404.51508 -1.6289649 12.189112 -2.1674361 -14.908571 -404.51508 0 1461700 -404.51509 -404.51509 -0.19843721 0.40059164 -3.6674219 2.6715187 -404.51509 0 1461800 -404.51509 -404.51509 0.047580422 0.022122674 1.1626748 -1.0420562 -404.51509 0 1461900 -404.51509 -404.51509 0.18623731 0.11285359 0.24984907 0.19600927 -404.51509 0 1462000 -404.51509 -404.51509 0.051759703 -0.02078015 0.085464841 0.090594419 -404.51509 0 1462100 -404.51509 -404.51509 0.036979775 0.028448716 -0.024408516 0.10689912 -404.51509 0 1462195 -404.51509 -404.51509 0.021741427 0.061506622 0.025480974 -0.021763315 -404.51509 0 Loop time of 13.4537 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 = -404.514974693 -404.515089128 -404.515089128 Force two-norm initial, final = 0.215024 7.26979e-05 Force max component initial, final = 0.177346 5.2561e-05 Final line search alpha, max atom move = 1 5.2561e-05 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.945 | 11.945 | 11.945 | 0.0 | 88.78 Neigh | 0.26767 | 0.26767 | 0.26767 | 0.0 | 1.99 Comm | 0.33818 | 0.33818 | 0.33818 | 0.0 | 2.51 Output | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.00 Modify | 0.0015409 | 0.0015409 | 0.0015409 | 0.0 | 0.01 Other | | 0.9012 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43386 ave 43386 max 43386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43386 Ave neighs/atom = 374.017 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1462195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1462195 -404.51682 -404.51682 10.793147 34.89345 -0.65470658 -1.8593017 -404.51682 0 1462200 -404.51682 -404.51682 2.9842607 12.007014 -15.50879 12.454558 -404.51682 0 1462300 -404.51683 -404.51683 -0.43192358 -2.5154486 -1.1816803 2.4013581 -404.51683 0 1462400 -404.51683 -404.51683 2.2904409 3.513293 0.81544085 2.5425889 -404.51683 0 1462500 -404.51683 -404.51683 -0.230916 -0.16925603 -0.81644571 0.29295374 -404.51683 0 1462600 -404.51683 -404.51683 0.64051501 -0.14782137 1.0828531 0.98651332 -404.51683 0 1462700 -404.51683 -404.51683 0.0017175589 -0.0058865773 0.02824416 -0.017204906 -404.51683 0 1462800 -404.51683 -404.51683 -0.015846218 0.0061687153 -0.027863171 -0.025844199 -404.51683 0 1462900 -404.51683 -404.51683 4.7968431e-07 -3.4450989e-07 -1.1187877e-05 1.2971439e-05 -404.51683 0 1463000 -404.51683 -404.51683 -2.8316159e-08 -5.6884051e-07 -6.1003682e-07 1.0939289e-06 -404.51683 0 1463059 -404.51683 -404.51683 6.3918467e-10 2.8391489e-09 1.3033454e-08 -1.3955049e-08 -404.51683 0 Loop time of 17.3248 on 1 procs for 864 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.516815007 -404.51682711 -404.51682711 Force two-norm initial, final = 0.0343494 2.20654e-11 Force max component initial, final = 0.029817 1.19249e-11 Final line search alpha, max atom move = 1 1.19249e-11 Iterations, force evaluations = 864 1728 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.788 | 15.788 | 15.788 | 0.0 | 91.13 Neigh | 0.02885 | 0.02885 | 0.02885 | 0.0 | 0.17 Comm | 0.40927 | 0.40927 | 0.40927 | 0.0 | 2.36 Output | 0.00045657 | 0.00045657 | 0.00045657 | 0.0 | 0.00 Modify | 0.0019555 | 0.0019555 | 0.0019555 | 0.0 | 0.01 Other | | 1.097 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43410 ave 43410 max 43410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43410 Ave neighs/atom = 374.224 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 : 1463059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463059 -404.54044 -404.54044 -38.243977 160.02457 -52.717018 -222.03948 -404.54044 0 1463100 -404.54059 -404.54059 3.8838124 -7.1145503 10.114543 8.6514449 -404.54059 0 1463200 -404.5406 -404.5406 1.532635 3.467219 1.6112277 -0.48054184 -404.5406 0 1463300 -404.5406 -404.5406 0.23443808 -1.0910445 0.88336619 0.91099259 -404.5406 0 1463400 -404.5406 -404.5406 -0.62069144 -1.6916416 1.0496512 -1.2200839 -404.5406 0 1463500 -404.5406 -404.5406 -0.16400477 0.1230198 -0.10849522 -0.50653889 -404.5406 0 1463600 -404.5406 -404.5406 0.062079695 0.069816108 0.073340064 0.043082914 -404.5406 0 1463656 -404.5406 -404.5406 0.0011250324 0.031391334 -0.025341514 -0.0026747227 -404.5406 0 Loop time of 12.1141 on 1 procs for 597 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.54044161 -404.540598585 -404.540598585 Force two-norm initial, final = 0.246591 3.53131e-05 Force max component initial, final = 0.189738 2.68219e-05 Final line search alpha, max atom move = 1 2.68219e-05 Iterations, force evaluations = 597 1194 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.61 | 10.61 | 10.61 | 0.0 | 87.58 Neigh | 0.26342 | 0.26342 | 0.26342 | 0.0 | 2.17 Comm | 0.4346 | 0.4346 | 0.4346 | 0.0 | 3.59 Output | 0.020739 | 0.020739 | 0.020739 | 0.0 | 0.17 Modify | 0.0013492 | 0.0013492 | 0.0013492 | 0.0 | 0.01 Other | | 0.7845 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43414 ave 43414 max 43414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43414 Ave neighs/atom = 374.259 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1463656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1463656 -404.58435 -404.58435 -95.287092 261.03232 -124.69856 -422.19503 -404.58435 0 1463700 -404.58484 -404.58484 25.375731 29.033117 52.191828 -5.0977507 -404.58484 0 1463800 -404.58487 -404.58487 0.23712456 -0.067534439 1.6450168 -0.86610866 -404.58487 0 1463900 -404.58487 -404.58487 -0.11969819 -0.089307353 -0.19078922 -0.078997999 -404.58487 0 1464000 -404.58487 -404.58487 0.25660942 0.20368134 0.16854993 0.39759698 -404.58487 0 1464100 -404.58487 -404.58487 -0.060318887 -0.13858204 -0.16907132 0.1266967 -404.58487 0 1464195 -404.58487 -404.58487 0.031951145 0.021803885 -0.0045310118 0.078580563 -404.58487 0 Loop time of 11.3356 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 = -404.584349274 -404.584874229 -404.584874229 Force two-norm initial, final = 0.452428 8.05773e-05 Force max component initial, final = 0.360763 6.71499e-05 Final line search alpha, max atom move = 1 6.71499e-05 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7904 | 9.7904 | 9.7904 | 0.0 | 86.37 Neigh | 0.59531 | 0.59531 | 0.59531 | 0.0 | 5.25 Comm | 0.29909 | 0.29909 | 0.29909 | 0.0 | 2.64 Output | 0.00023603 | 0.00023603 | 0.00023603 | 0.0 | 0.00 Modify | 0.02167 | 0.02167 | 0.02167 | 0.0 | 0.19 Other | | 0.6288 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43444 ave 43444 max 43444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43444 Ave neighs/atom = 374.517 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1464195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464195 -404.64633 -404.64633 -116.65234 405.99482 -178.34279 -577.60904 -404.64633 0 1464200 -404.64699 -404.64699 -84.847336 -13.46474 -218.11147 -22.965801 -404.64699 0 1464300 -404.64734 -404.64734 -7.8298758 -6.3749205 -19.53338 2.418673 -404.64734 0 1464400 -404.64735 -404.64735 0.45501895 3.5855532 1.5830532 -3.8035495 -404.64735 0 1464500 -404.64735 -404.64735 0.93406097 0.7695092 0.99711451 1.0355592 -404.64735 0 1464600 -404.64735 -404.64735 0.1318818 -0.63867921 0.11204962 0.92227499 -404.64735 0 1464700 -404.64735 -404.64735 -0.036112499 -0.027201962 -0.018736725 -0.062398811 -404.64735 0 1464800 -404.64735 -404.64735 0.0061718985 -0.03504677 0.034168004 0.019394461 -404.64735 0 1464900 -404.64735 -404.64735 7.0613616e-08 6.7918157e-06 -8.0765833e-06 1.4966084e-06 -404.64735 0 1464988 -404.64735 -404.64735 2.5238135e-08 -3.0771976e-09 -4.1419633e-08 1.2021123e-07 -404.64735 0 Loop time of 16.906 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 = -404.64633003 -404.64734561 -404.64734561 Force two-norm initial, final = 0.642601 1.14631e-10 Force max component initial, final = 0.493522 1.02719e-10 Final line search alpha, max atom move = 1 1.02719e-10 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.435 | 14.435 | 14.435 | 0.0 | 85.38 Neigh | 0.97298 | 0.97298 | 0.97298 | 0.0 | 5.76 Comm | 0.46565 | 0.46565 | 0.46565 | 0.0 | 2.75 Output | 0.0004003 | 0.0004003 | 0.0004003 | 0.0 | 0.00 Modify | 0.018181 | 0.018181 | 0.018181 | 0.0 | 0.11 Other | | 1.014 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43428 ave 43428 max 43428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43428 Ave neighs/atom = 374.379 Neighbor list builds = 124 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 : 1464988 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1464988 -404.72314 -404.72314 -156.49309 497.27061 -248.90998 -717.83991 -404.72314 0 1465000 -404.72438 -404.72438 -89.941486 -130.21484 -105.96071 -33.648915 -404.72438 0 1465100 -404.7247 -404.7247 -1.6750357 1.7837559 -21.717905 14.909042 -404.7247 0 1465200 -404.7247 -404.7247 1.9653101 2.8515892 3.0117643 0.032576851 -404.7247 0 1465300 -404.72471 -404.72471 0.77048422 2.4330913 0.36617882 -0.48781748 -404.72471 0 1465400 -404.72471 -404.72471 -0.28213041 -0.44724595 -0.51761457 0.11846929 -404.72471 0 1465500 -404.72471 -404.72471 -0.093888164 0.069767513 -0.17613579 -0.17529622 -404.72471 0 1465502 -404.72471 -404.72471 -0.0029369898 -0.019173963 -0.0012103786 0.011573372 -404.72471 0 Loop time of 11.1146 on 1 procs for 514 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.723139119 -404.72470561 -404.72470561 Force two-norm initial, final = 0.800491 4.26946e-05 Force max component initial, final = 0.613273 1.63749e-05 Final line search alpha, max atom move = 1 1.63749e-05 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3544 | 9.3544 | 9.3544 | 0.0 | 84.16 Neigh | 0.79626 | 0.79626 | 0.79626 | 0.0 | 7.16 Comm | 0.22774 | 0.22774 | 0.22774 | 0.0 | 2.05 Output | 0.00031877 | 0.00031877 | 0.00031877 | 0.0 | 0.00 Modify | 0.0011916 | 0.0011916 | 0.0011916 | 0.0 | 0.01 Other | | 0.7347 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43452 ave 43452 max 43452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43452 Ave neighs/atom = 374.586 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 : 1465502 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1465502 -404.80963 -404.80963 -179.30627 565.75428 -294.62602 -809.04708 -404.80963 0 1465600 -404.8116 -404.8116 -48.024731 -46.432977 -45.199013 -52.442202 -404.8116 0 1465700 -404.81163 -404.81163 -3.4279791 -4.1468929 0.50449868 -6.6415432 -404.81163 0 1465800 -404.81163 -404.81163 -0.0018223659 -0.91403618 0.98271835 -0.074149272 -404.81163 0 1465900 -404.81163 -404.81163 1.4479119 1.5505469 1.1037401 1.6894488 -404.81163 0 1466000 -404.81163 -404.81163 0.018015555 0.03265434 0.004269086 0.017123239 -404.81163 0 1466100 -404.81163 -404.81163 -0.0012027708 -0.00025497782 0.00028889439 -0.0036422289 -404.81163 0 1466200 -404.81163 -404.81163 -0.00095627275 -0.00071133631 -0.001218133 -0.00093934895 -404.81163 0 1466300 -404.81163 -404.81163 3.1307953e-08 -3.0402506e-08 9.6343526e-08 2.7982839e-08 -404.81163 0 1466400 -404.81163 -404.81163 -3.1460658e-09 -7.2805368e-09 -1.1478381e-08 9.3207208e-09 -404.81163 0 1466407 -404.81163 -404.81163 1.0049946e-08 8.0273498e-09 1.8254254e-08 3.8682349e-09 -404.81163 0 Loop time of 18.8292 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 = -404.809626005 -404.81163457 -404.81163457 Force two-norm initial, final = 0.907388 2.53072e-11 Force max component initial, final = 0.691102 1.55932e-11 Final line search alpha, max atom move = 1 1.55932e-11 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.584 | 16.584 | 16.584 | 0.0 | 88.08 Neigh | 0.77327 | 0.77327 | 0.77327 | 0.0 | 4.11 Comm | 0.35923 | 0.35923 | 0.35923 | 0.0 | 1.91 Output | 0.00044847 | 0.00044847 | 0.00044847 | 0.0 | 0.00 Modify | 0.0020983 | 0.0020983 | 0.0020983 | 0.0 | 0.01 Other | | 1.11 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43468 ave 43468 max 43468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43468 Ave neighs/atom = 374.724 Neighbor list builds = 86 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1466407 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1466407 -404.89956 -404.89956 -153.88661 638.11932 -302.96742 -796.81173 -404.89956 0 1466500 -404.90163 -404.90163 -5.1582965 -24.460365 -1.4056699 10.391145 -404.90163 0 1466600 -404.90167 -404.90167 -1.4957815 -4.6011974 -2.435129 2.5489818 -404.90167 0 1466700 -404.90167 -404.90167 -0.65637778 0.49457013 -2.1586469 -0.30505657 -404.90167 0 1466800 -404.90167 -404.90167 -0.010979509 -0.094415319 -0.12959574 0.19107253 -404.90167 0 1466900 -404.90167 -404.90167 1.2417263 0.88606805 3.2472635 -0.40815258 -404.90167 0 1467000 -404.90167 -404.90167 -0.0071496786 0.005637682 -0.010397155 -0.016689563 -404.90167 0 1467100 -404.90167 -404.90167 0.0025899957 -0.012266628 0.0077882036 0.012248412 -404.90167 0 1467136 -404.90167 -404.90167 0.0030402243 0.0033748213 0.0026578674 0.0030879844 -404.90167 0 Loop time of 15.4732 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 = -404.899561576 -404.901667898 -404.901667898 Force two-norm initial, final = 0.937059 5.29286e-06 Force max component initial, final = 0.680543 2.88105e-06 Final line search alpha, max atom move = 1 2.88105e-06 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.164 | 13.164 | 13.164 | 0.0 | 85.07 Neigh | 0.83124 | 0.83124 | 0.83124 | 0.0 | 5.37 Comm | 0.40039 | 0.40039 | 0.40039 | 0.0 | 2.59 Output | 0.00033832 | 0.00033832 | 0.00033832 | 0.0 | 0.00 Modify | 0.022131 | 0.022131 | 0.022131 | 0.0 | 0.14 Other | | 1.056 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43496 ave 43496 max 43496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43496 Ave neighs/atom = 374.966 Neighbor list builds = 102 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1467136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467136 -404.98451 -404.98451 -165.0573 616.05065 -339.24575 -771.97679 -404.98451 0 1467200 -404.9864 -404.9864 46.897315 99.66625 26.173641 14.852054 -404.9864 0 1467300 -404.98646 -404.98646 -1.7615973 -0.96509402 -0.61951466 -3.7001832 -404.98646 0 1467400 -404.98646 -404.98646 0.75292794 0.10958032 1.3336061 0.81559738 -404.98646 0 1467500 -404.98646 -404.98646 -0.073643245 0.74841635 -2.3091277 1.3397816 -404.98646 0 1467600 -404.98646 -404.98646 0.85904449 0.34344163 -0.719888 2.9535798 -404.98646 0 1467700 -404.98646 -404.98646 0.49783635 0.11569229 0.44078565 0.93703111 -404.98646 0 1467800 -404.98646 -404.98646 0.001029909 0.0026023636 -0.0011228082 0.0016101717 -404.98646 0 1467848 -404.98646 -404.98646 0.0082625222 0.0088190193 0.0080131359 0.0079554116 -404.98646 0 Loop time of 15.0219 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 = -404.984509603 -404.986462672 -404.986462672 Force two-norm initial, final = 0.917008 1.23498e-05 Force max component initial, final = 0.65924 7.52656e-06 Final line search alpha, max atom move = 1 7.52656e-06 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.06 | 13.06 | 13.06 | 0.0 | 86.94 Neigh | 0.66754 | 0.66754 | 0.66754 | 0.0 | 4.44 Comm | 0.47027 | 0.47027 | 0.47027 | 0.0 | 3.13 Output | 0.00035954 | 0.00035954 | 0.00035954 | 0.0 | 0.00 Modify | 0.0016475 | 0.0016475 | 0.0016475 | 0.0 | 0.01 Other | | 0.8218 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43504 ave 43504 max 43504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43504 Ave neighs/atom = 375.034 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 : 1467848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1467848 -405.05528 -405.05528 -128.78891 581.53707 -344.61935 -623.28443 -405.05528 0 1467900 -405.05659 -405.05659 -48.089111 -7.7919055 -49.58195 -86.893477 -405.05659 0 1468000 -405.05664 -405.05664 0.8590618 -2.9715435 6.4426343 -0.89390535 -405.05664 0 1468100 -405.05664 -405.05664 0.57053724 -0.14170239 -0.088104609 1.9414187 -405.05664 0 1468200 -405.05664 -405.05664 -0.21136357 -0.068956086 -0.49550688 -0.069627747 -405.05664 0 1468300 -405.05664 -405.05664 -0.21660816 -0.66418637 -0.072065203 0.086427109 -405.05664 0 1468400 -405.05664 -405.05664 0.097347999 0.15373486 0.060585766 0.077723369 -405.05664 0 1468500 -405.05664 -405.05664 -0.0097604493 0.0038142464 -0.0027833413 -0.030312253 -405.05664 0 1468600 -405.05664 -405.05664 -0.00042862234 -0.00041038383 -0.00042865728 -0.00044682593 -405.05664 0 1468685 -405.05664 -405.05664 1.157385e-07 1.0706601e-07 9.5813587e-08 1.4433589e-07 -405.05664 0 Loop time of 17.5047 on 1 procs for 837 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.05528006 -405.05664026 -405.05664026 Force two-norm initial, final = 0.804782 4.00302e-10 Force max component initial, final = 0.532132 1.2324e-10 Final line search alpha, max atom move = 1 1.2324e-10 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.452 | 15.452 | 15.452 | 0.0 | 88.27 Neigh | 0.59459 | 0.59459 | 0.59459 | 0.0 | 3.40 Comm | 0.41867 | 0.41867 | 0.41867 | 0.0 | 2.39 Output | 0.00038671 | 0.00038671 | 0.00038671 | 0.0 | 0.00 Modify | 0.0019696 | 0.0019696 | 0.0019696 | 0.0 | 0.01 Other | | 1.037 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43468 ave 43468 max 43468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43468 Ave neighs/atom = 374.724 Neighbor list builds = 82 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1468685 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1468685 -405.10201 -405.10201 -84.356572 488.58877 -338.21157 -403.44691 -405.10201 0 1468700 -405.10253 -405.10253 -47.150719 -85.551005 -13.942765 -41.958387 -405.10253 0 1468800 -405.10263 -405.10263 1.9214958 4.1946621 -0.37672521 1.9465506 -405.10263 0 1468900 -405.10264 -405.10264 1.335324 1.8114801 1.4049062 0.78958555 -405.10264 0 1469000 -405.10264 -405.10264 2.44119 1.9591195 2.2765062 3.0879442 -405.10264 0 1469100 -405.10264 -405.10264 0.49416134 -0.1221116 1.1695848 0.43501082 -405.10264 0 1469200 -405.10264 -405.10264 0.061682428 0.026306826 0.21237641 -0.053635955 -405.10264 0 1469300 -405.10264 -405.10264 -0.0050397449 -0.0041824541 -0.0086074431 -0.0023293375 -405.10264 0 1469400 -405.10264 -405.10264 -8.6142679e-06 -0.0085265934 0.0096757359 -0.0011749852 -405.10264 0 1469500 -405.10264 -405.10264 5.1660944e-08 3.0569019e-09 -4.4738896e-07 5.993149e-07 -405.10264 0 1469600 -405.10264 -405.10264 -1.269103e-08 -1.5368833e-08 -1.1523493e-08 -1.1180764e-08 -405.10264 0 1469607 -405.10264 -405.10264 -2.6927879e-09 -7.178172e-09 -9.4206079e-09 8.5204162e-09 -405.10264 0 Loop time of 19.4969 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 = -405.102006872 -405.102640955 -405.102640955 Force two-norm initial, final = 0.624421 1.27954e-11 Force max component initial, final = 0.417087 8.04306e-12 Final line search alpha, max atom move = 1 8.04306e-12 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.179 | 17.179 | 17.179 | 0.0 | 88.11 Neigh | 0.92087 | 0.92087 | 0.92087 | 0.0 | 4.72 Comm | 0.3425 | 0.3425 | 0.3425 | 0.0 | 1.76 Output | 0.00047088 | 0.00047088 | 0.00047088 | 0.0 | 0.00 Modify | 0.022579 | 0.022579 | 0.022579 | 0.0 | 0.12 Other | | 1.032 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43458 ave 43458 max 43458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43458 Ave neighs/atom = 374.638 Neighbor list builds = 108 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1469607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1469607 -405.11633 -405.11633 -31.426904 360.39539 -322.43496 -132.24115 -405.11633 0 1469700 -405.11646 -405.11646 -4.9753115 -5.0856724 -4.4202328 -5.4200294 -405.11646 0 1469800 -405.11647 -405.11647 4.3711751 4.7623095 3.8691166 4.482099 -405.11647 0 1469900 -405.11647 -405.11647 0.99714979 1.7875646 1.9557918 -0.751907 -405.11647 0 1470000 -405.11647 -405.11647 0.29837925 0.36193872 0.12983733 0.4033617 -405.11647 0 1470100 -405.11647 -405.11647 0.06197569 -0.022844799 0.1098605 0.098911369 -405.11647 0 1470200 -405.11647 -405.11647 0.085016534 0.12381793 0.22068065 -0.089448976 -405.11647 0 1470300 -405.11647 -405.11647 0.031270356 0.038945439 -0.033164583 0.088030212 -405.11647 0 1470400 -405.11647 -405.11647 0.00049029703 0.0025191938 0.0033400613 -0.004388364 -405.11647 0 1470500 -405.11647 -405.11647 -0.0014302912 -0.00061174463 -0.0018484098 -0.001830719 -405.11647 0 1470598 -405.11647 -405.11647 3.1236824e-05 2.9211243e-05 4.7249815e-05 1.7249413e-05 -405.11647 0 Loop time of 20.0463 on 1 procs for 991 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.116328233 -405.116466204 -405.116466204 Force two-norm initial, final = 0.430238 6.10503e-08 Force max component initial, final = 0.307634 4.03388e-08 Final line search alpha, max atom move = 1 4.03388e-08 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.917 | 17.917 | 17.917 | 0.0 | 89.38 Neigh | 0.20857 | 0.20857 | 0.20857 | 0.0 | 1.04 Comm | 0.52117 | 0.52117 | 0.52117 | 0.0 | 2.60 Output | 0.00042486 | 0.00042486 | 0.00042486 | 0.0 | 0.00 Modify | 0.0022802 | 0.0022802 | 0.0022802 | 0.0 | 0.01 Other | | 1.397 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 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 : 1470598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1470598 -405.09285 -405.09285 40.827426 214.87162 -299.48154 207.0922 -405.09285 0 1470600 -405.09289 -405.09289 39.82933 28.839653 58.46231 32.186026 -405.09289 0 1470700 -405.09304 -405.09304 2.7282755 0.34997876 12.627956 -4.7931079 -405.09304 0 1470800 -405.09304 -405.09304 -0.077469435 -1.6659818 2.0693837 -0.63581019 -405.09304 0 1470900 -405.09304 -405.09304 -0.84251533 0.094405579 -1.4957147 -1.1262369 -405.09304 0 1471000 -405.09304 -405.09304 0.51956146 0.091884328 0.12567128 1.3411288 -405.09304 0 1471100 -405.09304 -405.09304 -0.13823553 -0.042190742 -0.084209593 -0.28830625 -405.09304 0 1471200 -405.09304 -405.09304 -0.13977295 -0.069945253 -0.0023161682 -0.34705742 -405.09304 0 1471300 -405.09304 -405.09304 -0.064542701 -0.095126917 -0.11772055 0.01921937 -405.09304 0 1471343 -405.09304 -405.09304 0.036977152 0.025859904 -0.0095537177 0.094625271 -405.09304 0 Loop time of 15.1601 on 1 procs for 745 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.092850225 -405.093043743 -405.093043743 Force two-norm initial, final = 0.366839 0.000101448 Force max component initial, final = 0.255631 8.0767e-05 Final line search alpha, max atom move = 1 8.0767e-05 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.576 | 13.576 | 13.576 | 0.0 | 89.55 Neigh | 0.14731 | 0.14731 | 0.14731 | 0.0 | 0.97 Comm | 0.30669 | 0.30669 | 0.30669 | 0.0 | 2.02 Output | 0.00041008 | 0.00041008 | 0.00041008 | 0.0 | 0.00 Modify | 0.001766 | 0.001766 | 0.001766 | 0.0 | 0.01 Other | | 1.127 | | | 7.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43422 ave 43422 max 43422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43422 Ave neighs/atom = 374.328 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 : 1471343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1471343 -405.03056 -405.03056 109.93729 31.327622 -228.31886 526.8031 -405.03056 0 1471400 -405.03153 -405.03153 -11.229221 13.50256 -41.716813 -5.4734096 -405.03153 0 1471500 -405.03156 -405.03156 1.9418643 1.3315431 6.4623286 -1.9682788 -405.03156 0 1471600 -405.03156 -405.03156 -0.1297035 -2.6224782 -1.22513 3.4584978 -405.03156 0 1471700 -405.03156 -405.03156 0.03731945 0.17320728 -0.302491 0.24124207 -405.03156 0 1471800 -405.03156 -405.03156 0.21560422 0.42683442 0.13115532 0.088822912 -405.03156 0 1471900 -405.03156 -405.03156 -0.079665524 -0.30315322 0.15412933 -0.089972689 -405.03156 0 1472000 -405.03156 -405.03156 0.04856914 0.097533252 -0.0083129759 0.056487144 -405.03156 0 1472100 -405.03156 -405.03156 -0.025723231 -0.018091664 -0.040431092 -0.018646937 -405.03156 0 1472200 -405.03156 -405.03156 -9.5918425e-07 -0.00011141401 4.3825818e-05 6.4710635e-05 -405.03156 0 1472300 -405.03156 -405.03156 5.0862566e-07 2.1814231e-06 2.1979571e-06 -2.8535033e-06 -405.03156 0 1472400 -405.03156 -405.03156 -5.436382e-08 -3.5552958e-08 -1.6995858e-07 4.2420082e-08 -405.03156 0 1472457 -405.03156 -405.03156 -9.4956018e-09 -8.5224814e-09 -9.1403903e-09 -1.0823934e-08 -405.03156 0 Loop time of 23.2023 on 1 procs for 1114 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.030564322 -405.031562095 -405.031562095 Force two-norm initial, final = 0.516664 1.64106e-11 Force max component initial, final = 0.449683 9.23847e-12 Final line search alpha, max atom move = 1 9.23847e-12 Iterations, force evaluations = 1114 2228 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.36 | 20.36 | 20.36 | 0.0 | 87.75 Neigh | 0.76616 | 0.76616 | 0.76616 | 0.0 | 3.30 Comm | 0.46662 | 0.46662 | 0.46662 | 0.0 | 2.01 Output | 0.00054598 | 0.00054598 | 0.00054598 | 0.0 | 0.00 Modify | 0.0025907 | 0.0025907 | 0.0025907 | 0.0 | 0.01 Other | | 1.606 | | | 6.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43454 ave 43454 max 43454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43454 Ave neighs/atom = 374.603 Neighbor list builds = 90 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1472457 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1472457 -404.93349 -404.93349 197.77522 -130.30898 -158.4675 882.10213 -404.93349 0 1472500 -404.93581 -404.93581 -2.2660103 46.503968 -80.699623 27.397624 -404.93581 0 1472600 -404.93591 -404.93591 -5.2842087 -3.7939307 -4.7948927 -7.2638028 -404.93591 0 1472700 -404.93592 -404.93592 0.31925076 0.12232272 -1.3659156 2.2013451 -404.93592 0 1472800 -404.93592 -404.93592 -3.1190031 -3.0959576 -3.2018683 -3.0591835 -404.93592 0 1472900 -404.93592 -404.93592 -0.050486184 -0.24494865 -0.2947997 0.3882898 -404.93592 0 1473000 -404.93592 -404.93592 0.34224005 0.26801413 0.6358785 0.12282751 -404.93592 0 1473100 -404.93592 -404.93592 0.035017372 0.056687257 0.042552758 0.005812102 -404.93592 0 1473200 -404.93592 -404.93592 -0.00084471573 -0.0010743388 -0.0011282627 -0.00033154568 -404.93592 0 1473300 -404.93592 -404.93592 2.1645051e-07 7.7333156e-07 7.7700519e-07 -9.0098521e-07 -404.93592 0 1473303 -404.93592 -404.93592 2.5788146e-07 7.0192891e-07 -1.35586e-07 2.0730148e-07 -404.93592 0 Loop time of 17.7566 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 = -404.933492537 -404.935916487 -404.935916487 Force two-norm initial, final = 0.813479 6.4291e-10 Force max component initial, final = 0.753039 5.99385e-10 Final line search alpha, max atom move = 1 5.99385e-10 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.573 | 15.573 | 15.573 | 0.0 | 87.70 Neigh | 0.68144 | 0.68144 | 0.68144 | 0.0 | 3.84 Comm | 0.50158 | 0.50158 | 0.50158 | 0.0 | 2.82 Output | 0.00044942 | 0.00044942 | 0.00044942 | 0.0 | 0.00 Modify | 0.0019395 | 0.0019395 | 0.0019395 | 0.0 | 0.01 Other | | 0.9981 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43442 ave 43442 max 43442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43442 Ave neighs/atom = 374.5 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 : 1473303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1473303 -404.80957 -404.80957 263.46157 -267.57656 -113.35697 1171.3182 -404.80957 0 1473400 -404.81352 -404.81352 -1.5100538 2.6934919 2.1140063 -9.3376597 -404.81352 0 1473500 -404.81355 -404.81355 5.23675 6.237513 0.016583027 9.456154 -404.81355 0 1473600 -404.81355 -404.81355 -1.6721816 -3.1541384 -2.2933228 0.43091631 -404.81355 0 1473700 -404.81355 -404.81355 0.48636586 0.37664904 0.26572746 0.81672109 -404.81355 0 1473800 -404.81355 -404.81355 -0.06669744 -0.040492596 -0.029128572 -0.13047115 -404.81355 0 1473900 -404.81355 -404.81355 -0.086506225 -0.085150806 -0.13191946 -0.04244841 -404.81355 0 1474000 -404.81355 -404.81355 -0.0015499316 -0.0024711084 -0.0024880508 0.00030936447 -404.81355 0 1474100 -404.81355 -404.81355 7.6520491e-05 5.089418e-05 0.0001041428 7.4524494e-05 -404.81355 0 1474140 -404.81355 -404.81355 1.34527e-08 2.3045386e-08 6.8100953e-09 1.050262e-08 -404.81355 0 Loop time of 17.4733 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 = -404.80956936 -404.81355341 -404.81355341 Force two-norm initial, final = 1.08124 2.27584e-10 Force max component initial, final = 1.0001 4.6498e-11 Final line search alpha, max atom move = 1 4.6498e-11 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.281 | 15.281 | 15.281 | 0.0 | 87.45 Neigh | 0.72277 | 0.72277 | 0.72277 | 0.0 | 4.14 Comm | 0.34892 | 0.34892 | 0.34892 | 0.0 | 2.00 Output | 0.00040221 | 0.00040221 | 0.00040221 | 0.0 | 0.00 Modify | 0.022296 | 0.022296 | 0.022296 | 0.0 | 0.13 Other | | 1.098 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43454 ave 43454 max 43454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43454 Ave neighs/atom = 374.603 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 : 1474140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1474140 -404.66854 -404.66854 253.74627 -466.26863 -95.719588 1323.227 -404.66854 0 1474200 -404.67352 -404.67352 1.1830946 37.849492 -15.282212 -19.017997 -404.67352 0 1474300 -404.67364 -404.67364 -2.2610567 7.5383737 -14.260917 -0.060627034 -404.67364 0 1474400 -404.67366 -404.67366 -2.4982642 -4.7705366 -6.2322785 3.5080224 -404.67366 0 1474500 -404.67366 -404.67366 2.634858 -0.35783218 8.3384255 -0.07601929 -404.67366 0 1474600 -404.67366 -404.67366 -0.2799606 1.0092588 -1.3530323 -0.49610828 -404.67366 0 1474700 -404.67366 -404.67366 -0.048835988 -0.57990781 -0.40151626 0.83491611 -404.67366 0 1474800 -404.67366 -404.67366 0.044278791 0.0913156 0.027478682 0.014042091 -404.67366 0 1474900 -404.67366 -404.67366 -0.010518977 0.011795725 -0.016441273 -0.026911384 -404.67366 0 1475000 -404.67366 -404.67366 -0.0053571575 -0.0014865186 0.0060750916 -0.020660046 -404.67366 0 1475100 -404.67366 -404.67366 -0.0045624729 -0.015051943 -0.01610108 0.017465605 -404.67366 0 1475200 -404.67366 -404.67366 -0.00076870187 0.0024537354 0.0037029146 -0.0084627556 -404.67366 0 1475300 -404.67366 -404.67366 -3.2145497e-08 -7.6904401e-09 -1.0696927e-07 1.8223218e-08 -404.67366 0 1475355 -404.67366 -404.67366 -1.8701946e-07 -1.5478308e-07 2.9515625e-08 -4.3579092e-07 -404.67366 0 Loop time of 25.7538 on 1 procs for 1215 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.668535955 -404.673658612 -404.673658612 Force two-norm initial, final = 1.25809 4.53731e-10 Force max component initial, final = 1.13004 3.7209e-10 Final line search alpha, max atom move = 1 3.7209e-10 Iterations, force evaluations = 1215 2430 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.882 | 21.882 | 21.882 | 0.0 | 84.97 Neigh | 1.2286 | 1.2286 | 1.2286 | 0.0 | 4.77 Comm | 0.70991 | 0.70991 | 0.70991 | 0.0 | 2.76 Output | 0.020972 | 0.020972 | 0.020972 | 0.0 | 0.08 Modify | 0.023129 | 0.023129 | 0.023129 | 0.0 | 0.09 Other | | 1.889 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43420 ave 43420 max 43420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43420 Ave neighs/atom = 374.31 Neighbor list builds = 162 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1475355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1475355 -404.52036 -404.52036 286.34949 -526.81471 -50.51315 1436.3763 -404.52036 0 1475400 -404.52588 -404.52588 12.947759 23.665532 0.55329272 14.624451 -404.52588 0 1475500 -404.52609 -404.52609 2.2839076 31.23084 -12.759361 -11.619756 -404.52609 0 1475600 -404.5261 -404.5261 0.67959071 -0.384685 -0.11664201 2.5400991 -404.5261 0 1475700 -404.5261 -404.5261 -0.71811055 -1.1706419 -0.3095022 -0.67418755 -404.5261 0 1475800 -404.5261 -404.5261 -1.5061196 -2.1732107 -1.9817481 -0.36339994 -404.5261 0 1475900 -404.5261 -404.5261 -0.4317381 -0.53749023 -0.55773209 -0.19999196 -404.5261 0 1476000 -404.5261 -404.5261 -0.54735744 -0.73640681 -0.72554467 -0.18012084 -404.5261 0 1476100 -404.5261 -404.5261 -0.088061668 -0.074739612 -0.0035565233 -0.18588887 -404.5261 0 1476200 -404.5261 -404.5261 -0.23151286 0.19393326 -0.23191106 -0.65656077 -404.5261 0 1476300 -404.5261 -404.5261 0.0063569745 0.0099376595 -0.0056817886 0.014815052 -404.5261 0 1476331 -404.5261 -404.5261 0.013926446 0.011693124 0.01591155 0.014174664 -404.5261 0 Loop time of 20.1769 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 = -404.520360048 -404.526101586 -404.526101586 Force two-norm initial, final = 1.36735 2.27419e-05 Force max component initial, final = 1.22694 1.35939e-05 Final line search alpha, max atom move = 1 1.35939e-05 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.824 | 17.824 | 17.824 | 0.0 | 88.34 Neigh | 0.64422 | 0.64422 | 0.64422 | 0.0 | 3.19 Comm | 0.48597 | 0.48597 | 0.48597 | 0.0 | 2.41 Output | 0.00047278 | 0.00047278 | 0.00047278 | 0.0 | 0.00 Modify | 0.0022349 | 0.0022349 | 0.0022349 | 0.0 | 0.01 Other | | 1.22 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43387 ave 43387 max 43387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43387 Ave neighs/atom = 374.026 Neighbor list builds = 76 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1476331 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1476331 -404.37379 -404.37379 286.79086 -564.55567 -23.926652 1448.8549 -404.37379 0 1476400 -404.37933 -404.37933 8.0834009 -100.54993 40.919052 83.881084 -404.37933 0 1476500 -404.37949 -404.37949 -4.2672816 -0.49458617 -12.447958 0.14069923 -404.37949 0 1476600 -404.37949 -404.37949 -3.6836829 0.32174236 -10.641259 -0.73153256 -404.37949 0 1476700 -404.37949 -404.37949 0.7488991 1.4579001 1.5290449 -0.74024777 -404.37949 0 1476800 -404.37949 -404.37949 -1.0879891 -1.5913888 -1.0264706 -0.64610795 -404.37949 0 1476900 -404.37949 -404.37949 -0.16267226 0.21988008 0.23301407 -0.94091094 -404.37949 0 1477000 -404.37949 -404.37949 0.091521044 1.00374 -0.49333262 -0.23584423 -404.37949 0 1477100 -404.37949 -404.37949 -0.25779244 -0.24780252 -0.24751512 -0.27805967 -404.37949 0 1477200 -404.37949 -404.37949 0.016194005 0.078878424 0.082095975 -0.11239239 -404.37949 0 1477300 -404.37949 -404.37949 -0.10939661 -0.121814 0.029412853 -0.23578868 -404.37949 0 1477400 -404.37949 -404.37949 0.19184378 0.090973869 0.53309777 -0.048540315 -404.37949 0 1477500 -404.37949 -404.37949 0.19578882 -0.094851954 0.22092204 0.46129637 -404.37949 0 1477600 -404.37949 -404.37949 -0.086318995 -0.11007086 -0.10834078 -0.040545345 -404.37949 0 1477700 -404.37949 -404.37949 -0.053747024 0.017552293 0.020462407 -0.19925577 -404.37949 0 1477771 -404.37949 -404.37949 -0.015236749 -0.024236337 0.015369863 -0.036843774 -404.37949 0 Loop time of 29.8691 on 1 procs for 1440 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.373792321 -404.379492744 -404.379492744 Force two-norm initial, final = 1.3874 4.22174e-05 Force max component initial, final = 1.2379 3.14735e-05 Final line search alpha, max atom move = 1 3.14735e-05 Iterations, force evaluations = 1440 2880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.364 | 26.364 | 26.364 | 0.0 | 88.27 Neigh | 0.93265 | 0.93265 | 0.93265 | 0.0 | 3.12 Comm | 0.83006 | 0.83006 | 0.83006 | 0.0 | 2.78 Output | 0.00066304 | 0.00066304 | 0.00066304 | 0.0 | 0.00 Modify | 0.04015 | 0.04015 | 0.04015 | 0.0 | 0.13 Other | | 1.701 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43310 ave 43310 max 43310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43310 Ave neighs/atom = 373.362 Neighbor list builds = 120 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1477771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1477771 -404.44216 -404.44216 -128.18204 2.7287597 230.14556 -617.42044 -404.44216 0 1477800 -404.44305 -404.44305 -77.428591 -17.933269 -101.6493 -112.7032 -404.44305 0 1477900 -404.44319 -404.44319 2.678479 -0.2879499 3.0812808 5.2421061 -404.44319 0 1478000 -404.4432 -404.4432 0.76787468 0.37719005 0.50582289 1.4206111 -404.4432 0 1478100 -404.4432 -404.4432 0.45785517 0.11915494 0.24218612 1.0122245 -404.4432 0 1478200 -404.4432 -404.4432 0.093648916 0.16188119 0.14888401 -0.029818452 -404.4432 0 1478300 -404.4432 -404.4432 0.21589885 0.3664196 0.3656792 -0.084402243 -404.4432 0 1478400 -404.4432 -404.4432 0.019347971 0.027800551 0.027925102 0.0023182613 -404.4432 0 1478500 -404.4432 -404.4432 0.0079906761 -0.0067019947 0.011817173 0.01885685 -404.4432 0 1478600 -404.4432 -404.4432 8.0996803e-05 0.00012433285 -0.00010502642 0.00022368398 -404.4432 0 1478700 -404.4432 -404.4432 -4.4430695e-06 -1.4307432e-05 -4.8949822e-06 5.8732054e-06 -404.4432 0 1478764 -404.4432 -404.4432 -1.9780656e-07 -2.6154053e-07 -3.6094975e-07 2.9070601e-08 -404.4432 0 Loop time of 20.6294 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 = -404.442158885 -404.443195238 -404.443195238 Force two-norm initial, final = 0.586484 5.50821e-10 Force max component initial, final = 0.527664 3.08412e-10 Final line search alpha, max atom move = 1 3.08412e-10 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.039 | 18.039 | 18.039 | 0.0 | 87.44 Neigh | 0.85701 | 0.85701 | 0.85701 | 0.0 | 4.15 Comm | 0.50868 | 0.50868 | 0.50868 | 0.0 | 2.47 Output | 0.00048399 | 0.00048399 | 0.00048399 | 0.0 | 0.00 Modify | 0.018645 | 0.018645 | 0.018645 | 0.0 | 0.09 Other | | 1.205 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 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 : 1478764 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1478764 -404.30496 -404.30496 264.45888 -570.50037 35.400483 1328.4765 -404.30496 0 1478800 -404.30942 -404.30942 -66.244058 -147.21207 126.22851 -177.74861 -404.30942 0 1478900 -404.30967 -404.30967 4.4628468 1.2418339 15.499398 -3.3526913 -404.30967 0 1479000 -404.30968 -404.30968 -3.0377266 -2.0731861 0.094827836 -7.1348214 -404.30968 0 1479100 -404.30968 -404.30968 0.25248969 0.58016226 0.40290479 -0.22559798 -404.30968 0 1479200 -404.30968 -404.30968 0.25480166 1.0298461 -0.029549244 -0.23589189 -404.30968 0 1479300 -404.30968 -404.30968 -0.01826744 -0.37935418 0.1213512 0.20320066 -404.30968 0 1479400 -404.30968 -404.30968 0.022015191 -0.32633393 0.18703257 0.20534694 -404.30968 0 1479500 -404.30968 -404.30968 0.043888655 0.053892643 0.054535481 0.023237842 -404.30968 0 1479600 -404.30968 -404.30968 0.019262111 0.018769884 0.037128856 0.0018875935 -404.30968 0 1479700 -404.30968 -404.30968 0.0029406819 -0.0050251095 0.0015575025 0.012289653 -404.30968 0 1479800 -404.30968 -404.30968 5.101872e-05 -5.1288791e-05 -0.00024341429 0.00044775924 -404.30968 0 1479893 -404.30968 -404.30968 2.6231615e-08 3.6914563e-08 3.944949e-08 2.3307931e-09 -404.30968 0 Loop time of 23.4979 on 1 procs for 1129 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.304955201 -404.309678319 -404.309678319 Force two-norm initial, final = 1.28818 3.67762e-10 Force max component initial, final = 1.13522 1.08248e-10 Final line search alpha, max atom move = 1 1.08248e-10 Iterations, force evaluations = 1129 2258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.465 | 20.465 | 20.465 | 0.0 | 87.09 Neigh | 0.84525 | 0.84525 | 0.84525 | 0.0 | 3.60 Comm | 0.68079 | 0.68079 | 0.68079 | 0.0 | 2.90 Output | 0.0005641 | 0.0005641 | 0.0005641 | 0.0 | 0.00 Modify | 0.0026877 | 0.0026877 | 0.0026877 | 0.0 | 0.01 Other | | 1.503 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 94 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1479893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1479893 -404.18481 -404.18481 244.26021 -529.4743 47.905325 1214.3496 -404.18481 0 1479900 -404.18752 -404.18752 32.57023 -340.7246 268.97032 169.46497 -404.18752 0 1480000 -404.18865 -404.18865 23.849689 -5.1966032 72.335002 4.4106675 -404.18865 0 1480100 -404.18869 -404.18869 2.579208 0.91381027 -0.26358144 7.087395 -404.18869 0 1480200 -404.18869 -404.18869 5.1317979 3.5278771 4.8617455 7.0057712 -404.18869 0 1480300 -404.18869 -404.18869 0.38486613 0.88199403 0.19461203 0.077992326 -404.18869 0 1480400 -404.18869 -404.18869 0.2773457 0.57419811 0.27908219 -0.02124319 -404.18869 0 1480500 -404.18869 -404.18869 -0.12472056 0.073122686 -0.043746312 -0.40353806 -404.18869 0 1480600 -404.18869 -404.18869 0.0017256324 0.011566118 -0.015370022 0.0089808017 -404.18869 0 1480700 -404.18869 -404.18869 -0.0022218271 0.0467205 -0.01554994 -0.037836041 -404.18869 0 1480800 -404.18869 -404.18869 -0.015788244 0.0020176172 0.0045255787 -0.053907929 -404.18869 0 1480900 -404.18869 -404.18869 0.0064451677 0.0098786244 0.0062096752 0.0032472034 -404.18869 0 1481000 -404.18869 -404.18869 0.0017673369 0.0024892943 -0.00050709583 0.0033198122 -404.18869 0 1481100 -404.18869 -404.18869 4.1999991e-06 3.4879672e-06 6.4857644e-06 2.6262655e-06 -404.18869 0 1481176 -404.18869 -404.18869 -1.2233043e-08 2.7483092e-09 -1.5737997e-08 -2.370944e-08 -404.18869 0 Loop time of 26.5397 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 = -404.184814221 -404.188688353 -404.188688353 Force two-norm initial, final = 1.18001 2.61647e-11 Force max component initial, final = 1.03796 2.02627e-11 Final line search alpha, max atom move = 1 2.02627e-11 Iterations, force evaluations = 1283 2566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.39 | 23.39 | 23.39 | 0.0 | 88.13 Neigh | 0.80191 | 0.80191 | 0.80191 | 0.0 | 3.02 Comm | 0.70123 | 0.70123 | 0.70123 | 0.0 | 2.64 Output | 0.00066543 | 0.00066543 | 0.00066543 | 0.0 | 0.00 Modify | 0.019228 | 0.019228 | 0.019228 | 0.0 | 0.07 Other | | 1.627 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 92 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1481176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481176 -404.08208 -404.08208 214.03682 -463.54546 54.262078 1051.3939 -404.08208 0 1481200 -404.08464 -404.08464 23.782895 -94.436486 145.70274 20.082436 -404.08464 0 1481300 -404.0849 -404.0849 -8.0450323 -5.0964563 -5.5930173 -13.445623 -404.0849 0 1481400 -404.08493 -404.08493 2.997953 5.3381681 3.6676297 -0.011938766 -404.08493 0 1481500 -404.08493 -404.08493 -1.5513671 -7.8262594 -4.3127704 7.4849286 -404.08493 0 1481600 -404.08493 -404.08493 0.68438249 -0.3996022 0.37777662 2.074973 -404.08493 0 1481700 -404.08493 -404.08493 0.095528932 0.0050561824 -0.048883158 0.33041377 -404.08493 0 1481800 -404.08493 -404.08493 0.017984629 -0.026417775 0.22011025 -0.13973859 -404.08493 0 1481900 -404.08493 -404.08493 0.07310162 0.04325419 0.10596633 0.070084338 -404.08493 0 1481996 -404.08493 -404.08493 0.0019518168 0.0017071992 0.0013547443 0.0027935069 -404.08493 0 Loop time of 17.5261 on 1 procs for 820 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.082075263 -404.084933308 -404.084933308 Force two-norm initial, final = 1.02316 3.0354e-06 Force max component initial, final = 0.89888 2.38806e-06 Final line search alpha, max atom move = 1 2.38806e-06 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.216 | 15.216 | 15.216 | 0.0 | 86.82 Neigh | 0.97354 | 0.97354 | 0.97354 | 0.0 | 5.55 Comm | 0.39374 | 0.39374 | 0.39374 | 0.0 | 2.25 Output | 0.0003736 | 0.0003736 | 0.0003736 | 0.0 | 0.00 Modify | 0.022344 | 0.022344 | 0.022344 | 0.0 | 0.13 Other | | 0.9205 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 Neighbor list builds = 124 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1481996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1481996 -404.00015 -404.00015 169.62694 -381.19864 46.126002 843.95346 -404.00015 0 1482000 -404.00134 -404.00134 153.27814 329.24044 -102.40845 233.00244 -404.00134 0 1482100 -404.00196 -404.00196 -11.622261 -9.9351378 -19.053393 -5.8782512 -404.00196 0 1482200 -404.00197 -404.00197 0.72748652 1.9136713 4.080971 -3.8121828 -404.00197 0 1482300 -404.00197 -404.00197 -0.62252798 1.4498508 -0.7139121 -2.6035226 -404.00197 0 1482400 -404.00197 -404.00197 2.452947 2.6093647 3.3114547 1.4380218 -404.00197 0 1482500 -404.00197 -404.00197 0.35682422 0.49285475 0.4692172 0.10840071 -404.00197 0 1482600 -404.00197 -404.00197 0.052195286 -0.050875431 0.11104528 0.096416012 -404.00197 0 1482700 -404.00197 -404.00197 0.0058064858 -0.010206213 0.005195039 0.022430632 -404.00197 0 1482800 -404.00197 -404.00197 2.2177663e-06 2.6795328e-06 1.3978015e-06 2.5759646e-06 -404.00197 0 1482900 -404.00197 -404.00197 4.1152551e-08 2.3759252e-08 2.5586835e-08 7.4111565e-08 -404.00197 0 1483000 -404.00197 -404.00197 7.344664e-09 1.3339724e-08 8.9657862e-09 -2.7151839e-10 -404.00197 0 1483097 -404.00197 -404.00197 9.8771165e-10 -5.9692013e-10 1.0245405e-08 -6.6853503e-09 -404.00197 0 Loop time of 22.8837 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 = -404.000149402 -404.001973868 -404.001973868 Force two-norm initial, final = 0.824251 1.52764e-11 Force max component initial, final = 0.721692 8.76198e-12 Final line search alpha, max atom move = 1 8.76198e-12 Iterations, force evaluations = 1101 2202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.877 | 19.877 | 19.877 | 0.0 | 86.86 Neigh | 0.83321 | 0.83321 | 0.83321 | 0.0 | 3.64 Comm | 0.53658 | 0.53658 | 0.53658 | 0.0 | 2.34 Output | 0.02083 | 0.02083 | 0.02083 | 0.0 | 0.09 Modify | 0.018747 | 0.018747 | 0.018747 | 0.0 | 0.08 Other | | 1.597 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 Neighbor list builds = 106 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1483097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483097 -403.94124 -403.94124 123.08073 -270.49999 29.160807 610.58139 -403.94124 0 1483100 -403.94152 -403.94152 -72.860052 185.45179 -692.60688 288.57494 -403.94152 0 1483200 -403.94219 -403.94219 0.098393885 0.12165512 2.1071644 -1.9336378 -403.94219 0 1483300 -403.9422 -403.9422 0.93332389 0.042521697 0.18749644 2.5699535 -403.9422 0 1483400 -403.9422 -403.9422 -0.062080427 0.16499411 -0.80276458 0.45152918 -403.9422 0 1483500 -403.9422 -403.9422 0.33052052 0.70351254 0.48800123 -0.1999522 -403.9422 0 1483600 -403.9422 -403.9422 0.013361186 0.014843393 0.01310542 0.012134746 -403.9422 0 1483700 -403.9422 -403.9422 0.00032771247 -0.0005627807 -0.0010104132 0.0025563313 -403.9422 0 1483800 -403.9422 -403.9422 1.7840195e-05 2.5022178e-05 -2.211348e-05 5.0611885e-05 -403.9422 0 1483900 -403.9422 -403.9422 1.0606123e-08 4.9802017e-08 -1.1220183e-08 -6.763466e-09 -403.9422 0 Loop time of 16.4029 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 = -403.941244637 -403.942197333 -403.942197333 Force two-norm initial, final = 0.59429 4.89788e-11 Force max component initial, final = 0.522211 4.26033e-11 Final line search alpha, max atom move = 1 4.26033e-11 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.76 | 14.76 | 14.76 | 0.0 | 89.98 Neigh | 0.24055 | 0.24055 | 0.24055 | 0.0 | 1.47 Comm | 0.35905 | 0.35905 | 0.35905 | 0.0 | 2.19 Output | 0.00038099 | 0.00038099 | 0.00038099 | 0.0 | 0.00 Modify | 0.0018582 | 0.0018582 | 0.0018582 | 0.0 | 0.01 Other | | 1.041 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1483900 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1483900 -403.90664 -403.90664 89.344185 -145.56197 24.826064 388.76846 -403.90664 0 1484000 -403.90699 -403.90699 -2.7136349 -5.0216217 -0.49660733 -2.6226757 -403.90699 0 1484100 -403.90699 -403.90699 -0.2116845 -0.060977389 -0.95707542 0.38299932 -403.90699 0 1484200 -403.90699 -403.90699 0.14308619 0.20057762 1.0548034 -0.82612242 -403.90699 0 1484300 -403.90699 -403.90699 -0.00096402346 -0.0029073 0.0025345723 -0.0025193427 -403.90699 0 1484400 -403.90699 -403.90699 -0.019875786 -0.027078489 -0.009566609 -0.022982261 -403.90699 0 1484500 -403.90699 -403.90699 -0.0023402821 -0.0086632137 0.012736158 -0.011093791 -403.90699 0 1484600 -403.90699 -403.90699 0.0020702711 0.006360732 0.0074329287 -0.0075828474 -403.90699 0 1484700 -403.90699 -403.90699 -4.7974165e-07 -1.1855946e-07 -8.5875601e-08 -1.2347899e-06 -403.90699 0 1484774 -403.90699 -403.90699 -3.206313e-08 -2.0381711e-08 -6.7341158e-08 -8.4665213e-09 -403.90699 0 Loop time of 17.7955 on 1 procs for 874 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.906637893 -403.906991695 -403.906991695 Force two-norm initial, final = 0.368667 6.14206e-11 Force max component initial, final = 0.33254 5.76047e-11 Final line search alpha, max atom move = 1 5.76047e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.786 | 15.786 | 15.786 | 0.0 | 88.71 Neigh | 0.34493 | 0.34493 | 0.34493 | 0.0 | 1.94 Comm | 0.37212 | 0.37212 | 0.37212 | 0.0 | 2.09 Output | 0.00040579 | 0.00040579 | 0.00040579 | 0.0 | 0.00 Modify | 0.038748 | 0.038748 | 0.038748 | 0.0 | 0.22 Other | | 1.254 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 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 : 1484774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1484774 -403.89715 -403.89715 23.256171 -40.236148 6.4448178 103.55984 -403.89715 0 1484800 -403.89719 -403.89719 -7.4988265 -11.979224 -2.1554361 -8.3618191 -403.89719 0 1484900 -403.89719 -403.89719 -1.4759591 -1.4305219 -0.065189335 -2.9321661 -403.89719 0 1485000 -403.89719 -403.89719 -1.2652705 -1.6107545 -0.99618837 -1.1888686 -403.89719 0 1485100 -403.89719 -403.89719 0.034580752 0.039347373 0.1233356 -0.058940715 -403.89719 0 1485195 -403.89719 -403.89719 -0.10877624 -0.14507603 -0.084250958 -0.097001726 -403.89719 0 Loop time of 8.54492 on 1 procs for 421 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.897149562 -403.897189291 -403.897189291 Force two-norm initial, final = 0.10048 0.000167151 Force max component initial, final = 0.0885892 0.000124108 Final line search alpha, max atom move = 1 0.000124108 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7657 | 7.7657 | 7.7657 | 0.0 | 90.88 Neigh | 0.014008 | 0.014008 | 0.014008 | 0.0 | 0.16 Comm | 0.13285 | 0.13285 | 0.13285 | 0.0 | 1.55 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.00 Modify | 0.021257 | 0.021257 | 0.021257 | 0.0 | 0.25 Other | | 0.6109 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1485195 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1485195 -403.91291 -403.91291 -21.34354 75.341659 -1.7442007 -137.62808 -403.91291 0 1485200 -403.91297 -403.91297 -16.645248 -0.87860474 -41.25284 -7.8042979 -403.91297 0 1485300 -403.91299 -403.91299 -1.6545791 -8.1494993 3.7535827 -0.5678208 -403.91299 0 1485400 -403.91299 -403.91299 2.1425939 6.5140003 -0.86471359 0.778495 -403.91299 0 1485500 -403.91299 -403.91299 -0.85789037 -1.7105229 -1.8609686 0.99782043 -403.91299 0 1485600 -403.91299 -403.91299 0.083602927 0.11140237 0.12172742 0.017678994 -403.91299 0 1485700 -403.91299 -403.91299 -0.4402972 -0.12026372 -0.44315046 -0.75747741 -403.91299 0 1485800 -403.91299 -403.91299 -0.024609998 -0.1202609 0.074848943 -0.028418037 -403.91299 0 1485900 -403.91299 -403.91299 -0.00147379 -0.0006746559 -0.001752036 -0.001994678 -403.91299 0 1486000 -403.91299 -403.91299 -1.4410794e-05 -4.0990085e-06 -4.3533729e-05 4.4003557e-06 -403.91299 0 1486100 -403.91299 -403.91299 -2.141215e-07 3.6308565e-09 -3.7770168e-07 -2.6829368e-07 -403.91299 0 1486200 -403.91299 -403.91299 -1.4225121e-08 1.9097059e-08 -1.7404316e-08 -4.4368108e-08 -403.91299 0 1486204 -403.91299 -403.91299 4.714225e-09 1.6304539e-08 -2.8381622e-09 6.7629869e-10 -403.91299 0 Loop time of 20.3527 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 = -403.912914066 -403.912993327 -403.912993327 Force two-norm initial, final = 0.142078 1.88091e-11 Force max component initial, final = 0.117735 1.39472e-11 Final line search alpha, max atom move = 1 1.39472e-11 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.593 | 18.593 | 18.593 | 0.0 | 91.35 Neigh | 0.14524 | 0.14524 | 0.14524 | 0.0 | 0.71 Comm | 0.32027 | 0.32027 | 0.32027 | 0.0 | 1.57 Output | 0.00052929 | 0.00052929 | 0.00052929 | 0.0 | 0.00 Modify | 0.0023065 | 0.0023065 | 0.0023065 | 0.0 | 0.01 Other | | 1.292 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43308 ave 43308 max 43308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43308 Ave neighs/atom = 373.345 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 : 1486204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1486204 -403.9537 -403.9537 -70.933476 200.07753 -18.951818 -393.92614 -403.9537 0 1486300 -403.95413 -403.95413 7.2895454 24.554984 -0.4205052 -2.2658427 -403.95413 0 1486400 -403.95414 -403.95414 2.9513292 6.971387 0.46326732 1.4193332 -403.95414 0 1486500 -403.95414 -403.95414 0.05309341 0.81835046 -2.5411016 1.8820314 -403.95414 0 1486600 -403.95414 -403.95414 1.2421825 2.488445 1.0831995 0.15490286 -403.95414 0 1486700 -403.95414 -403.95414 0.097398318 0.092322664 -0.095164995 0.29503729 -403.95414 0 1486800 -403.95414 -403.95414 -0.002726728 -0.034224835 -0.0026927183 0.028737369 -403.95414 0 1486900 -403.95414 -403.95414 0.0017147455 -0.0022220296 0.025982108 -0.018615842 -403.95414 0 1487000 -403.95414 -403.95414 7.4680414e-07 5.232765e-06 6.347433e-06 -9.3397856e-06 -403.95414 0 1487083 -403.95414 -403.95414 1.9345066e-07 2.1247347e-07 1.6141892e-07 2.0645959e-07 -403.95414 0 Loop time of 18.1843 on 1 procs for 879 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.95370176 -403.954139145 -403.954139145 Force two-norm initial, final = 0.393892 2.91459e-10 Force max component initial, final = 0.336979 1.81731e-10 Final line search alpha, max atom move = 1 1.81731e-10 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.032 | 16.032 | 16.032 | 0.0 | 88.16 Neigh | 0.50165 | 0.50165 | 0.50165 | 0.0 | 2.76 Comm | 0.44186 | 0.44186 | 0.44186 | 0.0 | 2.43 Output | 0.00040674 | 0.00040674 | 0.00040674 | 0.0 | 0.00 Modify | 0.038726 | 0.038726 | 0.038726 | 0.0 | 0.21 Other | | 1.17 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43324 ave 43324 max 43324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43324 Ave neighs/atom = 373.483 Neighbor list builds = 70 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1487083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1487083 -404.01849 -404.01849 -129.87161 285.81877 -26.147249 -649.28636 -404.01849 0 1487100 -404.01947 -404.01947 17.6198 33.45058 18.254493 1.1543276 -404.01947 0 1487200 -404.0196 -404.0196 -3.9031442 2.6706091 -4.3903398 -9.9897018 -404.0196 0 1487300 -404.01961 -404.01961 -8.9328183 -5.6466806 -4.2653571 -16.886417 -404.01961 0 1487400 -404.01961 -404.01961 0.063789689 -1.5472596 1.7231721 0.015456555 -404.01961 0 1487500 -404.01961 -404.01961 -0.16813348 0.065212465 0.11229514 -0.68190803 -404.01961 0 1487600 -404.01961 -404.01961 0.043075051 0.018820119 0.13108169 -0.02067666 -404.01961 0 1487700 -404.01961 -404.01961 0.0058109845 0.036424091 -0.01687656 -0.0021145774 -404.01961 0 1487800 -404.01961 -404.01961 0.0001050153 0.00054393952 -0.00045970502 0.00023081141 -404.01961 0 1487900 -404.01961 -404.01961 1.0663271e-06 3.7312688e-05 3.8221964e-05 -7.2335671e-05 -404.01961 0 1488000 -404.01961 -404.01961 2.7761623e-09 9.8768603e-10 1.2333454e-09 6.1074556e-09 -404.01961 0 Loop time of 19.2633 on 1 procs for 917 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.01848713 -404.019612952 -404.019612952 Force two-norm initial, final = 0.631212 7.79278e-12 Force max component initial, final = 0.555384 5.22448e-12 Final line search alpha, max atom move = 1 5.22448e-12 Iterations, force evaluations = 917 1834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.932 | 16.932 | 16.932 | 0.0 | 87.90 Neigh | 0.7549 | 0.7549 | 0.7549 | 0.0 | 3.92 Comm | 0.53781 | 0.53781 | 0.53781 | 0.0 | 2.79 Output | 0.00044036 | 0.00044036 | 0.00044036 | 0.0 | 0.00 Modify | 0.022626 | 0.022626 | 0.022626 | 0.0 | 0.12 Other | | 1.015 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43324 ave 43324 max 43324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43324 Ave neighs/atom = 373.483 Neighbor list builds = 105 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 : 1488000 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1488000 -404.1058 -404.1058 -166.52564 388.87189 -36.681645 -851.76715 -404.1058 0 1488100 -404.10778 -404.10778 5.6839696 4.8617015 0.33400101 11.856206 -404.10778 0 1488200 -404.1078 -404.1078 3.9633237 3.5980243 5.7605303 2.5314164 -404.1078 0 1488300 -404.10781 -404.10781 0.15194587 1.3794334 -4.9572434 4.0336476 -404.10781 0 1488400 -404.10781 -404.10781 0.18353633 -0.016009204 0.71580578 -0.14918759 -404.10781 0 1488500 -404.10781 -404.10781 0.19298088 -0.10874201 -0.32215387 1.0098385 -404.10781 0 1488600 -404.10781 -404.10781 0.042194545 -0.011488245 -0.52949939 0.66757127 -404.10781 0 1488700 -404.10781 -404.10781 0.338933 -0.070950831 -0.30957372 1.3973235 -404.10781 0 1488800 -404.10781 -404.10781 0.30599317 0.33181034 0.22029057 0.36587861 -404.10781 0 1488900 -404.10781 -404.10781 0.33769527 0.45320178 0.42761622 0.13226781 -404.10781 0 1489000 -404.10781 -404.10781 1.2644711 1.6327564 2.056685 0.10397178 -404.10781 0 1489100 -404.10781 -404.10781 -0.29760671 -0.9059046 -1.1325963 1.1456808 -404.10781 0 1489200 -404.10781 -404.10781 0.30654576 0.011822571 0.013416346 0.89439836 -404.10781 0 1489300 -404.10781 -404.10781 0.27924932 0.045507319 0.045796877 0.74644376 -404.10781 0 1489400 -404.10781 -404.10781 -0.11091152 -0.22690647 -0.25776501 0.15193691 -404.10781 0 1489485 -404.10781 -404.10781 -0.013323217 -0.03024878 -0.044314017 0.034593144 -404.10781 0 Loop time of 30.7148 on 1 procs for 1485 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.105803598 -404.107808524 -404.107808524 Force two-norm initial, final = 0.833506 6.62366e-05 Force max component initial, final = 0.728485 3.78965e-05 Final line search alpha, max atom move = 1 3.78965e-05 Iterations, force evaluations = 1485 2970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.065 | 27.065 | 27.065 | 0.0 | 88.12 Neigh | 0.85479 | 0.85479 | 0.85479 | 0.0 | 2.78 Comm | 0.75935 | 0.75935 | 0.75935 | 0.0 | 2.47 Output | 0.00067115 | 0.00067115 | 0.00067115 | 0.0 | 0.00 Modify | 0.023811 | 0.023811 | 0.023811 | 0.0 | 0.08 Other | | 2.011 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43316 ave 43316 max 43316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43316 Ave neighs/atom = 373.414 Neighbor list builds = 101 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1489485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1489485 -404.21322 -404.21322 -219.13791 451.64739 -46.38482 -1062.6763 -404.21322 0 1489500 -404.21571 -404.21571 -16.365049 168.35224 -27.752542 -189.69485 -404.21571 0 1489600 -404.21625 -404.21625 -0.22612355 2.322278 -2.243991 -0.75665764 -404.21625 0 1489700 -404.21626 -404.21626 5.2975941 7.7965549 1.546221 6.5500062 -404.21626 0 1489800 -404.21626 -404.21626 -0.050844451 -0.18550993 -0.049580875 0.082557453 -404.21626 0 1489900 -404.21626 -404.21626 0.011305439 -0.0013787862 -0.0095913011 0.044886404 -404.21626 0 1490000 -404.21626 -404.21626 0.015548665 0.0090689955 -0.0069552031 0.044532202 -404.21626 0 1490100 -404.21626 -404.21626 0.016981606 0.048627026 0.043637703 -0.041319911 -404.21626 0 1490101 -404.21626 -404.21626 0.031340574 0.023816052 0.02015581 0.050049861 -404.21626 0 Loop time of 13.275 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 = -404.213222188 -404.216257976 -404.216257976 Force two-norm initial, final = 1.02691 5.13629e-05 Force max component initial, final = 0.908708 4.2803e-05 Final line search alpha, max atom move = 1 4.2803e-05 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.322 | 11.322 | 11.322 | 0.0 | 85.29 Neigh | 0.7375 | 0.7375 | 0.7375 | 0.0 | 5.56 Comm | 0.3418 | 0.3418 | 0.3418 | 0.0 | 2.57 Output | 0.020802 | 0.020802 | 0.020802 | 0.0 | 0.16 Modify | 0.0014727 | 0.0014727 | 0.0014727 | 0.0 | 0.01 Other | | 0.8515 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43328 ave 43328 max 43328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43328 Ave neighs/atom = 373.517 Neighbor list builds = 95 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 : 1490101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1490101 -404.33722 -404.33722 -245.29089 501.79386 -42.36038 -1195.3061 -404.33722 0 1490200 -404.34114 -404.34114 -6.9305317 -33.910038 10.556623 2.5618194 -404.34114 0 1490300 -404.34118 -404.34118 -0.16031843 0.46959954 1.1257052 -2.0762601 -404.34118 0 1490400 -404.34118 -404.34118 1.1300307 0.87424029 1.4841425 1.0317092 -404.34118 0 1490500 -404.34118 -404.34118 -0.47225596 0.28065682 -1.0294416 -0.66798314 -404.34118 0 1490600 -404.34118 -404.34118 0.19022439 0.17024289 1.0592467 -0.65881646 -404.34118 0 1490700 -404.34118 -404.34118 -0.059250387 -0.2829681 0.03205128 0.073165654 -404.34118 0 1490800 -404.34118 -404.34118 -0.1119107 -0.44885199 0.064552804 0.048567099 -404.34118 0 1490900 -404.34118 -404.34118 0.027011861 -0.011739857 0.31784688 -0.22507144 -404.34118 0 1491000 -404.34118 -404.34118 1.1699116 0.8966162 1.126642 1.4864766 -404.34118 0 1491100 -404.34118 -404.34118 0.10033968 0.098252664 0.49763851 -0.29487214 -404.34118 0 1491200 -404.34118 -404.34118 0.037301296 -0.027049527 -0.052546062 0.19149948 -404.34118 0 1491300 -404.34118 -404.34118 -0.010975108 -0.0079631607 -0.0069262125 -0.01803595 -404.34118 0 1491400 -404.34118 -404.34118 0.013429393 0.030877099 0.031605537 -0.022194457 -404.34118 0 1491500 -404.34118 -404.34118 -0.00071256094 -0.001329566 4.2718409e-06 -0.0008123887 -404.34118 0 1491600 -404.34118 -404.34118 -1.7003704e-08 7.3987201e-09 -5.2637918e-08 -5.7719129e-09 -404.34118 0 1491656 -404.34118 -404.34118 4.4949524e-08 1.5885211e-08 5.2533474e-08 6.6429886e-08 -404.34118 0 Loop time of 32.3004 on 1 procs for 1555 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.337219085 -404.341183705 -404.341183705 Force two-norm initial, final = 1.15387 7.46605e-11 Force max component initial, final = 1.02189 5.68004e-11 Final line search alpha, max atom move = 1 5.68004e-11 Iterations, force evaluations = 1555 3110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.554 | 28.554 | 28.554 | 0.0 | 88.40 Neigh | 0.96372 | 0.96372 | 0.96372 | 0.0 | 2.98 Comm | 0.7948 | 0.7948 | 0.7948 | 0.0 | 2.46 Output | 0.021083 | 0.021083 | 0.021083 | 0.0 | 0.07 Modify | 0.023918 | 0.023918 | 0.023918 | 0.0 | 0.07 Other | | 1.943 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43368 ave 43368 max 43368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43368 Ave neighs/atom = 373.862 Neighbor list builds = 116 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1491656 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1491656 -404.47267 -404.47267 -248.59764 542.92605 -21.647119 -1267.0718 -404.47267 0 1491700 -404.47706 -404.47706 -73.191795 -19.894518 -49.72755 -149.95332 -404.47706 0 1491800 -404.47732 -404.47732 -0.32309483 -1.3342602 5.0633644 -4.6983886 -404.47732 0 1491900 -404.47733 -404.47733 0.71497451 0.74037922 4.8349535 -3.4304092 -404.47733 0 1492000 -404.47733 -404.47733 4.0093081 1.2184265 4.3623082 6.4471896 -404.47733 0 1492100 -404.47733 -404.47733 -0.60012598 -0.31480436 -0.15316461 -1.332409 -404.47733 0 1492200 -404.47733 -404.47733 0.066584847 0.05186191 0.070896008 0.076996621 -404.47733 0 1492276 -404.47733 -404.47733 -0.099148225 -0.061350085 -0.1379129 -0.098181688 -404.47733 0 Loop time of 13.5947 on 1 procs for 620 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.47267412 -404.477326825 -404.477326825 Force two-norm initial, final = 1.22773 0.000182551 Force max component initial, final = 1.08297 0.000117856 Final line search alpha, max atom move = 1 0.000117856 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.244 | 11.244 | 11.244 | 0.0 | 82.71 Neigh | 1.1068 | 1.1068 | 1.1068 | 0.0 | 8.14 Comm | 0.36135 | 0.36135 | 0.36135 | 0.0 | 2.66 Output | 0.00031352 | 0.00031352 | 0.00031352 | 0.0 | 0.00 Modify | 0.0013978 | 0.0013978 | 0.0013978 | 0.0 | 0.01 Other | | 0.8809 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7236 ave 7236 max 7236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43384 ave 43384 max 43384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43384 Ave neighs/atom = 374 Neighbor list builds = 126 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1492276 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1492276 -404.61329 -404.61329 -271.00634 505.97487 -8.2204987 -1310.7734 -404.61329 0 1492300 -404.61756 -404.61756 -144.59259 19.568678 -423.26751 -30.07892 -404.61756 0 1492400 -404.61827 -404.61827 55.818343 47.958178 52.989375 66.507477 -404.61827 0 1492500 -404.6183 -404.6183 6.7130862 12.349745 3.7782172 4.0112965 -404.6183 0 1492600 -404.6183 -404.6183 0.34679344 4.5089985 -3.2980849 -0.17053333 -404.6183 0 1492700 -404.6183 -404.6183 0.25793703 -1.919161 1.1352494 1.5577227 -404.6183 0 1492800 -404.6183 -404.6183 -0.26431941 -0.49736813 0.71800345 -1.0135935 -404.6183 0 1492900 -404.6183 -404.6183 -0.46636621 -0.56796702 -0.6055774 -0.2255542 -404.6183 0 1493000 -404.6183 -404.6183 -0.10396278 -0.10361679 0.004513619 -0.21278518 -404.6183 0 1493100 -404.6183 -404.6183 -0.019751111 -0.041279902 -0.080401625 0.062428194 -404.6183 0 1493200 -404.6183 -404.6183 -0.00013438318 -0.00010858273 -0.00012918765 -0.00016537918 -404.6183 0 1493239 -404.6183 -404.6183 2.9716403e-07 1.4664663e-05 1.0818852e-05 -2.4592024e-05 -404.6183 0 Loop time of 20.4193 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 = -404.613287106 -404.618301962 -404.618301962 Force two-norm initial, final = 1.25213 7.88476e-08 Force max component initial, final = 1.12004 2.10174e-08 Final line search alpha, max atom move = 1 2.10174e-08 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.709 | 17.709 | 17.709 | 0.0 | 86.72 Neigh | 0.96342 | 0.96342 | 0.96342 | 0.0 | 4.72 Comm | 0.46124 | 0.46124 | 0.46124 | 0.0 | 2.26 Output | 0.00049686 | 0.00049686 | 0.00049686 | 0.0 | 0.00 Modify | 0.0023105 | 0.0023105 | 0.0023105 | 0.0 | 0.01 Other | | 1.283 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43428 ave 43428 max 43428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43428 Ave neighs/atom = 374.379 Neighbor list builds = 114 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1493239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493239 -404.75124 -404.75124 -266.60533 472.20322 -0.24243684 -1271.7768 -404.75124 0 1493300 -404.7558 -404.7558 -132.24 -117.4614 -154.27552 -124.98309 -404.7558 0 1493400 -404.75604 -404.75604 5.3055941 -4.8267274 9.9890974 10.754412 -404.75604 0 1493500 -404.75604 -404.75604 0.027382453 -2.2370678 2.2893655 0.029849649 -404.75604 0 1493600 -404.75604 -404.75604 1.4458707 0.90428786 1.694581 1.7387433 -404.75604 0 1493700 -404.75605 -404.75605 -0.33621008 0.10127548 -0.1090901 -1.0008156 -404.75605 0 1493800 -404.75605 -404.75605 0.00091961654 -0.0092027973 0.0002842178 0.011677429 -404.75605 0 1493851 -404.75605 -404.75605 -0.00032280492 -0.0032378819 -0.0042692695 0.0065387366 -404.75605 0 Loop time of 13.4051 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 = -404.751238769 -404.756045394 -404.756045394 Force two-norm initial, final = 1.20941 7.38742e-06 Force max component initial, final = 1.08645 5.58697e-06 Final line search alpha, max atom move = 1 5.58697e-06 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.266 | 11.266 | 11.266 | 0.0 | 84.05 Neigh | 0.89938 | 0.89938 | 0.89938 | 0.0 | 6.71 Comm | 0.35548 | 0.35548 | 0.35548 | 0.0 | 2.65 Output | 0.00027919 | 0.00027919 | 0.00027919 | 0.0 | 0.00 Modify | 0.0013845 | 0.0013845 | 0.0013845 | 0.0 | 0.01 Other | | 0.8822 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43420 ave 43420 max 43420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43420 Ave neighs/atom = 374.31 Neighbor list builds = 120 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1493851 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1493851 -404.87729 -404.87729 -236.97407 385.5531 34.069867 -1130.5452 -404.87729 0 1493900 -404.88096 -404.88096 -44.074457 -15.720726 -73.722369 -42.780276 -404.88096 0 1494000 -404.88121 -404.88121 -13.439394 -37.340173 -33.097571 30.11956 -404.88121 0 1494100 -404.88122 -404.88122 -2.002284 -0.055895516 -0.18158832 -5.7693682 -404.88122 0 1494200 -404.88123 -404.88123 -2.6362624 -1.4112086 -0.88938262 -5.6081959 -404.88123 0 1494300 -404.88123 -404.88123 0.66462462 -0.33659578 0.56046251 1.7700071 -404.88123 0 1494400 -404.88123 -404.88123 0.15483712 0.26446009 -0.59984153 0.79989281 -404.88123 0 1494500 -404.88123 -404.88123 -0.049423449 -0.052306265 -0.10604757 0.010083488 -404.88123 0 1494600 -404.88123 -404.88123 -0.00017840264 0.00028705556 -0.00070072138 -0.00012154209 -404.88123 0 1494700 -404.88123 -404.88123 -3.0383499e-08 -4.9261818e-08 -1.1953416e-08 -2.9935261e-08 -404.88123 0 1494796 -404.88123 -404.88123 3.7584997e-08 -4.3000636e-08 9.8225072e-08 5.7530554e-08 -404.88123 0 Loop time of 20.7565 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 = -404.877289993 -404.88122676 -404.88122676 Force two-norm initial, final = 1.06759 1.07493e-10 Force max component initial, final = 0.965577 8.38798e-11 Final line search alpha, max atom move = 1 8.38798e-11 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.41 | 17.41 | 17.41 | 0.0 | 83.88 Neigh | 1.4997 | 1.4997 | 1.4997 | 0.0 | 7.23 Comm | 0.56977 | 0.56977 | 0.56977 | 0.0 | 2.74 Output | 0.020853 | 0.020853 | 0.020853 | 0.0 | 0.10 Modify | 0.022585 | 0.022585 | 0.022585 | 0.0 | 0.11 Other | | 1.234 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43400 ave 43400 max 43400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43400 Ave neighs/atom = 374.138 Neighbor list builds = 192 Dangerous builds = 114 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1494796 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1494796 -404.98132 -404.98132 -205.03549 247.30127 66.805701 -929.21344 -404.98132 0 1494800 -404.98291 -404.98291 420.40582 150.67149 741.44384 369.10214 -404.98291 0 1494900 -404.98394 -404.98394 -53.693576 -62.284179 -76.568167 -22.228382 -404.98394 0 1495000 -404.98401 -404.98401 -8.4923728 -14.813374 -10.848116 0.18437143 -404.98401 0 1495100 -404.98401 -404.98401 0.12533049 -1.3739815 3.7361963 -1.9862233 -404.98401 0 1495200 -404.98401 -404.98401 0.22231895 0.20329661 0.33110682 0.13255342 -404.98401 0 1495300 -404.98401 -404.98401 0.35605875 0.084445224 0.30549993 0.67823111 -404.98401 0 1495400 -404.98401 -404.98401 -0.20607161 -0.41806565 0.13241835 -0.33256754 -404.98401 0 1495500 -404.98401 -404.98401 -0.0087745935 0.0439834 0.074708652 -0.14501583 -404.98401 0 1495600 -404.98401 -404.98401 -4.121037e-06 -2.3757289e-05 2.8367179e-05 -1.6973e-05 -404.98401 0 1495700 -404.98401 -404.98401 -2.0058927e-06 -4.9993409e-06 -2.3008096e-06 1.2824726e-06 -404.98401 0 1495798 -404.98401 -404.98401 4.8774211e-09 6.8880767e-09 7.6450554e-10 6.9796809e-09 -404.98401 0 Loop time of 21.5048 on 1 procs for 1002 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.98132021 -404.984009161 -404.984009161 Force two-norm initial, final = 0.862661 1.2793e-11 Force max component initial, final = 0.793464 5.96093e-12 Final line search alpha, max atom move = 1 5.96093e-12 Iterations, force evaluations = 1002 2004 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.089 | 18.089 | 18.089 | 0.0 | 84.11 Neigh | 1.2961 | 1.2961 | 1.2961 | 0.0 | 6.03 Comm | 0.61327 | 0.61327 | 0.61327 | 0.0 | 2.85 Output | 0.0004766 | 0.0004766 | 0.0004766 | 0.0 | 0.00 Modify | 0.043118 | 0.043118 | 0.043118 | 0.0 | 0.20 Other | | 1.463 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43420 ave 43420 max 43420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43420 Ave neighs/atom = 374.31 Neighbor list builds = 140 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1495798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1495798 -405.05441 -405.05441 -145.35887 108.8385 118.97014 -663.88527 -405.05441 0 1495800 -405.05452 -405.05452 -150.31154 -234.17544 -238.03918 21.279993 -405.05452 0 1495900 -405.05572 -405.05572 9.2688636 20.91881 26.118102 -19.230321 -405.05572 0 1496000 -405.05575 -405.05575 4.5293408 5.6033934 5.2644157 2.7202133 -405.05575 0 1496100 -405.05575 -405.05575 -0.90880748 -2.7390403 0.16952299 -0.15690508 -405.05575 0 1496200 -405.05576 -405.05576 0.34360416 0.47379867 0.83575102 -0.2787372 -405.05576 0 1496300 -405.05576 -405.05576 -0.18029009 -0.73164957 0.27011308 -0.079333782 -405.05576 0 1496400 -405.05576 -405.05576 0.0011899851 0.057104329 -0.048694396 -0.004839978 -405.05576 0 1496500 -405.05576 -405.05576 -0.014085002 -0.0068852197 -0.012184764 -0.023185021 -405.05576 0 1496600 -405.05576 -405.05576 -0.0008450844 -0.00025819322 -0.00090775781 -0.0013693022 -405.05576 0 1496700 -405.05576 -405.05576 -6.9714431e-08 -1.4393046e-07 -3.1873236e-07 2.5351952e-07 -405.05576 0 1496786 -405.05576 -405.05576 -4.5871319e-08 1.7145804e-07 -2.3210587e-07 -7.6966128e-08 -405.05576 0 Loop time of 20.9932 on 1 procs for 988 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.054410296 -405.055755138 -405.055755138 Force two-norm initial, final = 0.610987 2.56284e-10 Force max component initial, final = 0.566799 1.98134e-10 Final line search alpha, max atom move = 1 1.98134e-10 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.087 | 18.087 | 18.087 | 0.0 | 86.15 Neigh | 0.97032 | 0.97032 | 0.97032 | 0.0 | 4.62 Comm | 0.59742 | 0.59742 | 0.59742 | 0.0 | 2.85 Output | 0.00049782 | 0.00049782 | 0.00049782 | 0.0 | 0.00 Modify | 0.0023119 | 0.0023119 | 0.0023119 | 0.0 | 0.01 Other | | 1.336 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43432 ave 43432 max 43432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43432 Ave neighs/atom = 374.414 Neighbor list builds = 119 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1496786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1496786 -405.0905 -405.0905 -60.247372 -60.791934 186.14164 -306.09182 -405.0905 0 1496800 -405.09076 -405.09076 15.390302 -3.5565024 39.363923 10.363485 -405.09076 0 1496900 -405.09083 -405.09083 -3.6056101 2.0886191 -3.0968185 -9.8086308 -405.09083 0 1497000 -405.09084 -405.09084 1.8308929 -0.34144105 -1.9050782 7.7391979 -405.09084 0 1497100 -405.09084 -405.09084 1.2695794 0.22400481 -0.043538986 3.6282724 -405.09084 0 1497200 -405.09084 -405.09084 0.97274825 2.0548099 0.14180001 0.72163486 -405.09084 0 1497300 -405.09084 -405.09084 0.016578461 0.39189128 0.027431315 -0.36958721 -405.09084 0 1497400 -405.09084 -405.09084 0.011851649 -0.010623741 -0.021469672 0.067648362 -405.09084 0 1497500 -405.09084 -405.09084 0.034688271 0.046890127 0.024210817 0.032963868 -405.09084 0 1497600 -405.09084 -405.09084 0.056969823 0.013869331 0.090166473 0.066873663 -405.09084 0 1497700 -405.09084 -405.09084 0.0010007032 -0.0006002347 0.0019505053 0.0016518389 -405.09084 0 1497800 -405.09084 -405.09084 0.0029404666 0.0049266721 -0.0023109673 0.006205695 -405.09084 0 1497900 -405.09084 -405.09084 -0.00010132001 -6.6838704e-05 -6.998785e-05 -0.00016713348 -405.09084 0 1498000 -405.09084 -405.09084 2.3727203e-08 2.0170791e-08 1.2267348e-08 3.8743471e-08 -405.09084 0 1498067 -405.09084 -405.09084 -5.1987782e-09 -7.9608988e-09 -5.5268799e-09 -2.1085559e-09 -405.09084 0 Loop time of 26.7105 on 1 procs for 1281 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.090502161 -405.090837339 -405.090837339 Force two-norm initial, final = 0.323341 1.03674e-11 Force max component initial, final = 0.261299 6.79576e-12 Final line search alpha, max atom move = 1 6.79576e-12 Iterations, force evaluations = 1281 2562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.688 | 23.688 | 23.688 | 0.0 | 88.68 Neigh | 0.7917 | 0.7917 | 0.7917 | 0.0 | 2.96 Comm | 0.59467 | 0.59467 | 0.59467 | 0.0 | 2.23 Output | 0.00061727 | 0.00061727 | 0.00061727 | 0.0 | 0.00 Modify | 0.023421 | 0.023421 | 0.023421 | 0.0 | 0.09 Other | | 1.612 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 Neighbor list builds = 96 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1498067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1498067 -405.08767 -405.08767 -2.1675879 -256.29414 228.9617 20.829676 -405.08767 0 1498100 -405.08773 -405.08773 -13.651038 -6.8545856 -15.484861 -18.613667 -405.08773 0 1498200 -405.08773 -405.08773 -3.2225253 -5.6604755 -2.3092279 -1.6978723 -405.08773 0 1498300 -405.08774 -405.08774 -0.58206675 0.59736549 0.71159829 -3.055164 -405.08774 0 1498400 -405.08774 -405.08774 -1.3990769 -0.37000537 -0.75142129 -3.075804 -405.08774 0 1498500 -405.08774 -405.08774 -1.4192753 -0.7426801 -3.8182188 0.30307292 -405.08774 0 1498600 -405.08774 -405.08774 -0.026576612 -0.033821585 -0.069461316 0.023553064 -405.08774 0 1498700 -405.08774 -405.08774 0.12817479 0.05785706 0.20300948 0.12365781 -405.08774 0 1498800 -405.08774 -405.08774 0.00087598355 0.0012075121 0.00061371517 0.00080672335 -405.08774 0 1498900 -405.08774 -405.08774 8.0751866e-06 6.4997122e-06 1.6263696e-05 1.4621517e-06 -405.08774 0 1499000 -405.08774 -405.08774 -4.871892e-08 -1.9594924e-07 3.1100516e-08 1.8691965e-08 -405.08774 0 1499060 -405.08774 -405.08774 1.0533641e-08 -5.7769602e-09 9.9667986e-10 3.6381204e-08 -405.08774 0 Loop time of 20.2171 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 = -405.087674902 -405.087736286 -405.087736286 Force two-norm initial, final = 0.295318 3.17034e-11 Force max component initial, final = 0.218777 3.10553e-11 Final line search alpha, max atom move = 1 3.10553e-11 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.058 | 18.058 | 18.058 | 0.0 | 89.32 Neigh | 0.2323 | 0.2323 | 0.2323 | 0.0 | 1.15 Comm | 0.5676 | 0.5676 | 0.5676 | 0.0 | 2.81 Output | 0.00049734 | 0.00049734 | 0.00049734 | 0.0 | 0.00 Modify | 0.022666 | 0.022666 | 0.022666 | 0.0 | 0.11 Other | | 1.336 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43422 ave 43422 max 43422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43422 Ave neighs/atom = 374.328 Neighbor list builds = 26 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1499060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1499060 -405.049 -405.049 63.911788 -399.21863 256.07763 334.87636 -405.049 0 1499100 -405.04944 -405.04944 11.590907 24.132586 5.9165824 4.7235517 -405.04944 0 1499200 -405.04946 -405.04946 -5.9383763 -9.671875 -10.746677 2.6034226 -405.04946 0 1499300 -405.04946 -405.04946 3.5083189 1.7852952 1.6651242 7.0745373 -405.04946 0 1499400 -405.04946 -405.04946 -0.80162989 -0.17298374 -0.20950174 -2.0224042 -405.04946 0 1499500 -405.04946 -405.04946 0.34793728 0.96171336 0.78165733 -0.69955884 -405.04946 0 1499600 -405.04946 -405.04946 -0.025784681 0.058601453 0.017245623 -0.15320112 -405.04946 0 1499700 -405.04946 -405.04946 -0.01150681 -0.05310123 0.017871013 0.00070978664 -405.04946 0 1499800 -405.04946 -405.04946 0.0014426145 -0.016382854 0.044103184 -0.023392486 -405.04946 0 1499900 -405.04946 -405.04946 1.2397658e-05 1.0985425e-05 1.3702528e-05 1.2505021e-05 -405.04946 0 1500000 -405.04946 -405.04946 7.2616128e-07 1.3111051e-06 1.834957e-07 6.83883e-07 -405.04946 0 1500063 -405.04946 -405.04946 1.0750267e-08 1.2795237e-08 -1.6812245e-08 3.6267809e-08 -405.04946 0 Loop time of 21.0252 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 = -405.048999407 -405.049461927 -405.049461927 Force two-norm initial, final = 0.506205 3.65532e-11 Force max component initial, final = 0.34078 3.09567e-11 Final line search alpha, max atom move = 1 3.09567e-11 Iterations, force evaluations = 1003 2006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.481 | 18.481 | 18.481 | 0.0 | 87.90 Neigh | 0.73696 | 0.73696 | 0.73696 | 0.0 | 3.51 Comm | 0.57441 | 0.57441 | 0.57441 | 0.0 | 2.73 Output | 0.00049686 | 0.00049686 | 0.00049686 | 0.0 | 0.00 Modify | 0.0022845 | 0.0022845 | 0.0022845 | 0.0 | 0.01 Other | | 1.23 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43399 ave 43399 max 43399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43399 Ave neighs/atom = 374.129 Neighbor list builds = 80 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 : 1500063 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1500063 -404.98156 -404.98156 115.426 -530.47118 280.63056 596.11862 -404.98156 0 1500100 -404.98273 -404.98273 -14.253803 9.8274788 -68.539279 15.95039 -404.98273 0 1500200 -404.98281 -404.98281 -3.5001393 -16.161579 10.961674 -5.3005133 -404.98281 0 1500300 -404.98281 -404.98281 3.4358588 -0.98914888 4.0855893 7.2111359 -404.98281 0 1500400 -404.98281 -404.98281 0.9080587 -0.19046189 1.1228092 1.7918288 -404.98281 0 1500500 -404.98281 -404.98281 0.57353322 0.52462064 0.46799946 0.72797957 -404.98281 0 1500600 -404.98281 -404.98281 0.049280911 0.030171693 -0.17360916 0.2912802 -404.98281 0 1500700 -404.98281 -404.98281 0.059905364 0.0099813303 0.018403621 0.15133114 -404.98281 0 1500800 -404.98281 -404.98281 -0.00092844477 0.0030640022 -0.0016908777 -0.0041584589 -404.98281 0 1500900 -404.98281 -404.98281 2.7295046e-06 3.5006838e-06 2.2174924e-06 2.4703376e-06 -404.98281 0 1501000 -404.98281 -404.98281 -8.4092524e-09 -1.4048062e-08 -1.0518345e-08 -6.6135001e-10 -404.98281 0 1501070 -404.98281 -404.98281 1.4676943e-09 5.7210069e-09 3.1852096e-09 -4.5031337e-09 -404.98281 0 Loop time of 21.1385 on 1 procs for 1007 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.981557736 -404.982810485 -404.982810485 Force two-norm initial, final = 0.743194 1.25679e-11 Force max component initial, final = 0.508885 4.8857e-12 Final line search alpha, max atom move = 1 4.8857e-12 Iterations, force evaluations = 1007 2014 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.919 | 18.919 | 18.919 | 0.0 | 89.50 Neigh | 0.68846 | 0.68846 | 0.68846 | 0.0 | 3.26 Comm | 0.36762 | 0.36762 | 0.36762 | 0.0 | 1.74 Output | 0.00045729 | 0.00045729 | 0.00045729 | 0.0 | 0.00 Modify | 0.0022275 | 0.0022275 | 0.0022275 | 0.0 | 0.01 Other | | 1.161 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43379 ave 43379 max 43379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43379 Ave neighs/atom = 373.957 Neighbor list builds = 83 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 : 1501070 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501070 -404.89468 -404.89468 178.74429 -580.99313 304.98878 812.23723 -404.89468 0 1501100 -404.89654 -404.89654 74.93672 162.43946 91.521983 -29.151286 -404.89654 0 1501200 -404.89671 -404.89671 -14.959688 -11.725161 -12.495049 -20.658853 -404.89671 0 1501300 -404.89673 -404.89673 -3.114225 -1.9837393 -3.250843 -4.1080929 -404.89673 0 1501400 -404.89673 -404.89673 -0.96697592 -1.6869604 -0.33638411 -0.8775833 -404.89673 0 1501500 -404.89673 -404.89673 0.073677892 -1.0163678 -1.7462966 2.9836981 -404.89673 0 1501600 -404.89673 -404.89673 -0.18760681 -0.0054135685 -0.36114634 -0.19626053 -404.89673 0 1501700 -404.89673 -404.89673 0.069242452 0.047266667 -0.011896147 0.17235684 -404.89673 0 1501800 -404.89673 -404.89673 -0.0019311514 -0.0038907141 -0.0010939054 -0.00080883456 -404.89673 0 1501873 -404.89673 -404.89673 0.0017451003 -0.00094590377 0.0011972873 0.0049839172 -404.89673 0 Loop time of 17.0294 on 1 procs for 803 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.894675297 -404.896732029 -404.896732029 Force two-norm initial, final = 0.920363 8.09092e-06 Force max component initial, final = 0.693443 4.25449e-06 Final line search alpha, max atom move = 1 4.25449e-06 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.599 | 14.599 | 14.599 | 0.0 | 85.73 Neigh | 0.7847 | 0.7847 | 0.7847 | 0.0 | 4.61 Comm | 0.47439 | 0.47439 | 0.47439 | 0.0 | 2.79 Output | 0.00037503 | 0.00037503 | 0.00037503 | 0.0 | 0.00 Modify | 0.0018008 | 0.0018008 | 0.0018008 | 0.0 | 0.01 Other | | 1.169 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43374 ave 43374 max 43374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43374 Ave neighs/atom = 373.914 Neighbor list builds = 90 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1501873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1501873 -404.79822 -404.79822 193.52376 -640.78906 303.66853 917.6918 -404.79822 0 1501900 -404.80052 -404.80052 15.32393 66.446958 29.115413 -49.590581 -404.80052 0 1502000 -404.80074 -404.80074 9.4269508 2.9593896 12.612792 12.708671 -404.80074 0 1502100 -404.80075 -404.80075 -1.2618423 -1.871244 -0.81875677 -1.095526 -404.80075 0 1502200 -404.80075 -404.80075 0.92869277 0.90793902 -0.27146295 2.1496022 -404.80075 0 1502300 -404.80075 -404.80075 1.5614011 3.1602718 1.4310862 0.092845178 -404.80075 0 1502400 -404.80075 -404.80075 0.76224293 0.37964205 0.87209469 1.034992 -404.80075 0 1502426 -404.80075 -404.80075 -0.065818137 0.097790994 0.010652551 -0.30589795 -404.80075 0 Loop time of 11.992 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 = linesearch alpha is zero Energy initial, next-to-last, final = -404.798218797 -404.800750959 -404.800750959 Force two-norm initial, final = 1.02264 0.000310395 Force max component initial, final = 0.783595 0.000261162 Final line search alpha, max atom move = 0.25 6.52905e-05 Iterations, force evaluations = 553 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.061 | 10.061 | 10.061 | 0.0 | 83.90 Neigh | 0.79679 | 0.79679 | 0.79679 | 0.0 | 6.64 Comm | 0.41759 | 0.41759 | 0.41759 | 0.0 | 3.48 Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.00 Modify | 0.017503 | 0.017503 | 0.017503 | 0.0 | 0.15 Other | | 0.6985 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43382 ave 43382 max 43382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43382 Ave neighs/atom = 373.983 Neighbor list builds = 96 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1502426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1502426 -404.70124 -404.70124 190.75492 -627.34743 266.47095 933.14125 -404.70124 0 1502500 -404.70372 -404.70372 -8.9861895 5.0951303 -2.9012317 -29.152467 -404.70372 0 1502600 -404.7038 -404.7038 1.8057177 11.078263 -3.3788837 -2.2822262 -404.7038 0 1502700 -404.7038 -404.7038 0.57195489 -1.6342623 3.2978853 0.052241667 -404.7038 0 1502800 -404.7038 -404.7038 0.3674411 0.65378862 1.1064291 -0.65789445 -404.7038 0 1502900 -404.7038 -404.7038 0.38744511 0.58729001 0.94298283 -0.36793751 -404.7038 0 1503000 -404.7038 -404.7038 0.36485174 0.61488361 0.5704253 -0.090753697 -404.7038 0 1503100 -404.7038 -404.7038 -0.026889214 -0.031274509 -0.028758299 -0.020634835 -404.7038 0 1503200 -404.7038 -404.7038 -0.0057323616 -0.10309402 0.14416071 -0.058263772 -404.7038 0 1503300 -404.7038 -404.7038 -6.411281e-05 -0.00013973273 -0.00016767823 0.00011507253 -404.7038 0 1503400 -404.7038 -404.7038 5.1487594e-07 1.0278972e-06 -1.7689983e-07 6.9363044e-07 -404.7038 0 1503480 -404.7038 -404.7038 -5.5098141e-08 -6.1256025e-09 -4.7305347e-08 -1.1186347e-07 -404.7038 0 Loop time of 22.5213 on 1 procs for 1054 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.701236631 -404.703804629 -404.703804629 Force two-norm initial, final = 1.01994 1.09175e-10 Force max component initial, final = 0.796918 9.55312e-11 Final line search alpha, max atom move = 1 9.55312e-11 Iterations, force evaluations = 1054 2108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.37 | 19.37 | 19.37 | 0.0 | 86.01 Neigh | 1.2809 | 1.2809 | 1.2809 | 0.0 | 5.69 Comm | 0.52214 | 0.52214 | 0.52214 | 0.0 | 2.32 Output | 0.016849 | 0.016849 | 0.016849 | 0.0 | 0.07 Modify | 0.0023997 | 0.0023997 | 0.0023997 | 0.0 | 0.01 Other | | 1.329 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43362 ave 43362 max 43362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43362 Ave neighs/atom = 373.81 Neighbor list builds = 154 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1503480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1503480 -404.6111 -404.6111 179.51494 -570.74027 232.81846 876.46662 -404.6111 0 1503500 -404.61303 -404.61303 -6.7242046 -59.939214 17.765752 22.000848 -404.61303 0 1503600 -404.61328 -404.61328 -11.322753 -12.804294 -2.8478354 -18.316129 -404.61328 0 1503700 -404.61328 -404.61328 -0.47774829 8.977323 0.31717891 -10.727747 -404.61328 0 1503800 -404.61329 -404.61329 1.8810701 1.7860356 1.1990887 2.6580859 -404.61329 0 1503900 -404.61329 -404.61329 0.075773715 0.25068347 0.71435085 -0.73771318 -404.61329 0 1504000 -404.61329 -404.61329 -0.24322278 -0.01632286 -0.2289748 -0.48437067 -404.61329 0 1504100 -404.61329 -404.61329 -0.0099446502 0.23444814 -0.4703847 0.20610261 -404.61329 0 1504200 -404.61329 -404.61329 0.0024858698 0.013600873 -0.051612159 0.045468895 -404.61329 0 1504300 -404.61329 -404.61329 1.9483051e-05 5.592437e-05 -2.2780029e-05 2.5304812e-05 -404.61329 0 1504400 -404.61329 -404.61329 -1.047464e-07 -1.9053454e-07 7.1063208e-08 -1.9476787e-07 -404.61329 0 1504405 -404.61329 -404.61329 -3.9808081e-08 -2.0884447e-07 1.2098844e-07 -3.1568215e-08 -404.61329 0 Loop time of 19.359 on 1 procs for 925 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.611100357 -404.613285857 -404.613285857 Force two-norm initial, final = 0.946346 2.12633e-10 Force max component initial, final = 0.748713 1.78476e-10 Final line search alpha, max atom move = 1 1.78476e-10 Iterations, force evaluations = 925 1850 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.912 | 16.912 | 16.912 | 0.0 | 87.36 Neigh | 0.71432 | 0.71432 | 0.71432 | 0.0 | 3.69 Comm | 0.47206 | 0.47206 | 0.47206 | 0.0 | 2.44 Output | 0.0004971 | 0.0004971 | 0.0004971 | 0.0 | 0.00 Modify | 0.0021334 | 0.0021334 | 0.0021334 | 0.0 | 0.01 Other | | 1.259 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 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 : 1504405 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1504405 -404.53353 -404.53353 153.12819 -483.37879 193.40395 749.35939 -404.53353 0 1504500 -404.53511 -404.53511 -30.707422 -12.283037 -25.032963 -54.806265 -404.53511 0 1504600 -404.53513 -404.53513 -5.901229 -7.1194979 -4.4427949 -6.141394 -404.53513 0 1504700 -404.53513 -404.53513 -0.17714155 -0.61373771 2.4201397 -2.3378267 -404.53513 0 1504800 -404.53513 -404.53513 -1.1879227 -1.0330706 -1.3464948 -1.1842027 -404.53513 0 1504900 -404.53513 -404.53513 0.025366864 -0.16586423 -0.36841787 0.6103827 -404.53513 0 1505000 -404.53513 -404.53513 0.18419526 -0.032044607 -0.035720728 0.62035112 -404.53513 0 1505100 -404.53513 -404.53513 0.09430227 -0.12301263 -0.11434008 0.52025952 -404.53513 0 1505200 -404.53513 -404.53513 -0.018516811 -0.00038202086 0.013033047 -0.068201457 -404.53513 0 1505300 -404.53513 -404.53513 -0.087928796 -0.042556728 -0.11496415 -0.10626552 -404.53513 0 1505400 -404.53513 -404.53513 0.011059011 0.0071789986 0.018325192 0.0076728416 -404.53513 0 1505500 -404.53513 -404.53513 0.00015852252 0.00014680106 0.00017993672 0.00014882978 -404.53513 0 1505600 -404.53513 -404.53513 2.6567383e-08 1.1969637e-08 3.0289651e-08 3.7442861e-08 -404.53513 0 1505687 -404.53513 -404.53513 1.0397616e-09 -1.9628854e-11 -7.4712285e-09 1.0610142e-08 -404.53513 0 Loop time of 26.377 on 1 procs for 1282 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.533527484 -404.535129946 -404.535129946 Force two-norm initial, final = 0.806574 1.13965e-11 Force max component initial, final = 0.64023 9.06408e-12 Final line search alpha, max atom move = 1 9.06408e-12 Iterations, force evaluations = 1282 2564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.507 | 23.507 | 23.507 | 0.0 | 89.12 Neigh | 0.67974 | 0.67974 | 0.67974 | 0.0 | 2.58 Comm | 0.50798 | 0.50798 | 0.50798 | 0.0 | 1.93 Output | 0.00058889 | 0.00058889 | 0.00058889 | 0.0 | 0.00 Modify | 0.0029433 | 0.0029433 | 0.0029433 | 0.0 | 0.01 Other | | 1.679 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43342 ave 43342 max 43342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43342 Ave neighs/atom = 373.638 Neighbor list builds = 83 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 : 1505687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1505687 -404.47263 -404.47263 121.36547 -372.82187 147.26081 589.65747 -404.47263 0 1505700 -404.47346 -404.47346 -125.67869 -57.324763 -131.59184 -188.11949 -404.47346 0 1505800 -404.47361 -404.47361 -0.60416029 2.506325 1.836411 -6.1552169 -404.47361 0 1505900 -404.47362 -404.47362 2.5904081 1.9754122 1.4486874 4.3471248 -404.47362 0 1506000 -404.47362 -404.47362 -0.96742296 0.30539281 -0.55170887 -2.6559528 -404.47362 0 1506100 -404.47362 -404.47362 0.37659528 0.43620921 0.43062025 0.26295638 -404.47362 0 1506200 -404.47362 -404.47362 0.16166228 0.25836482 0.24988044 -0.023258424 -404.47362 0 1506300 -404.47362 -404.47362 -0.032478236 -0.0080169324 -0.053748772 -0.035669005 -404.47362 0 1506400 -404.47362 -404.47362 -0.0019545631 0.019350047 -0.01902281 -0.0061909256 -404.47362 0 1506500 -404.47362 -404.47362 -4.0783059e-07 1.6081857e-05 -1.7609463e-05 3.0411496e-07 -404.47362 0 1506600 -404.47362 -404.47362 5.04484e-09 1.1836175e-08 -8.5845216e-09 1.1882866e-08 -404.47362 0 1506619 -404.47362 -404.47362 4.3684753e-08 1.8471229e-07 9.48398e-08 -1.4849783e-07 -404.47362 0 Loop time of 19.1385 on 1 procs for 932 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.472633587 -404.473617009 -404.473617009 Force two-norm initial, final = 0.630442 2.194e-10 Force max component initial, final = 0.503851 1.57875e-10 Final line search alpha, max atom move = 1 1.57875e-10 Iterations, force evaluations = 932 1864 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.139 | 17.139 | 17.139 | 0.0 | 89.55 Neigh | 0.47304 | 0.47304 | 0.47304 | 0.0 | 2.47 Comm | 0.45317 | 0.45317 | 0.45317 | 0.0 | 2.37 Output | 0.00047493 | 0.00047493 | 0.00047493 | 0.0 | 0.00 Modify | 0.0021608 | 0.0021608 | 0.0021608 | 0.0 | 0.01 Other | | 1.071 | | | 5.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 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 : 1506619 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1506619 -404.43137 -404.43137 80.244191 -252.83246 95.143867 398.42117 -404.43137 0 1506700 -404.43181 -404.43181 2.2560699 7.3473 2.6528112 -3.2319015 -404.43181 0 1506800 -404.43182 -404.43182 0.77882908 2.9640375 4.1941479 -4.8216982 -404.43182 0 1506900 -404.43182 -404.43182 -0.041802548 0.83317895 0.79778102 -1.7563676 -404.43182 0 1507000 -404.43182 -404.43182 -0.24401601 0.50248781 -1.8865811 0.65204523 -404.43182 0 1507100 -404.43182 -404.43182 0.0099351933 0.0078506873 0.38846801 -0.36651312 -404.43182 0 1507200 -404.43182 -404.43182 -0.19664013 -0.0019283176 -0.19303787 -0.39495419 -404.43182 0 1507300 -404.43182 -404.43182 0.0053386307 0.0048429761 0.0029970453 0.0081758707 -404.43182 0 1507400 -404.43182 -404.43182 2.9830088e-06 3.6313804e-06 3.8818171e-06 1.4358289e-06 -404.43182 0 1507500 -404.43182 -404.43182 -7.4608348e-09 -6.9484231e-09 -8.5651424e-09 -6.868939e-09 -404.43182 0 1507542 -404.43182 -404.43182 -1.7869143e-08 -5.9356728e-08 1.2706598e-08 -6.9572994e-09 -404.43182 0 Loop time of 19.1614 on 1 procs for 923 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.431368344 -404.431818837 -404.431818837 Force two-norm initial, final = 0.425674 5.32789e-11 Force max component initial, final = 0.340479 5.07334e-11 Final line search alpha, max atom move = 1 5.07334e-11 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.03 | 17.03 | 17.03 | 0.0 | 88.88 Neigh | 0.6174 | 0.6174 | 0.6174 | 0.0 | 3.22 Comm | 0.40927 | 0.40927 | 0.40927 | 0.0 | 2.14 Output | 0.020785 | 0.020785 | 0.020785 | 0.0 | 0.11 Modify | 0.022461 | 0.022461 | 0.022461 | 0.0 | 0.12 Other | | 1.061 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 Neighbor list builds = 80 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1507542 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1507542 -404.41179 -404.41179 55.778254 -98.025775 55.89777 209.46277 -404.41179 0 1507600 -404.4119 -404.4119 7.7879064 13.512485 1.3274869 8.5237468 -404.4119 0 1507700 -404.41191 -404.41191 2.8010674 4.0531994 -2.9788345 7.3288375 -404.41191 0 1507800 -404.41191 -404.41191 -0.82654592 -1.8264144 -0.18802829 -0.46519503 -404.41191 0 1507900 -404.41191 -404.41191 0.0061311629 -0.057638623 0.08647392 -0.010441808 -404.41191 0 1508000 -404.41191 -404.41191 -0.0014159547 -0.0045228254 0.00017629374 9.8667601e-05 -404.41191 0 1508100 -404.41191 -404.41191 0.036057615 0.041724007 0.037764548 0.028684292 -404.41191 0 1508200 -404.41191 -404.41191 -0.00027409029 -0.0017395957 0.0020153759 -0.0010980511 -404.41191 0 1508300 -404.41191 -404.41191 5.7570436e-05 6.2434845e-05 4.9893516e-05 6.0382946e-05 -404.41191 0 1508311 -404.41191 -404.41191 2.2039457e-07 -3.9999349e-08 -8.4745092e-08 7.8592816e-07 -404.41191 0 Loop time of 15.8054 on 1 procs for 769 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.411793003 -404.411907327 -404.411907327 Force two-norm initial, final = 0.210369 7.67026e-10 Force max component initial, final = 0.179014 6.71669e-10 Final line search alpha, max atom move = 1 6.71669e-10 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.902 | 13.902 | 13.902 | 0.0 | 87.96 Neigh | 0.44767 | 0.44767 | 0.44767 | 0.0 | 2.83 Comm | 0.2838 | 0.2838 | 0.2838 | 0.0 | 1.80 Output | 0.00039077 | 0.00039077 | 0.00039077 | 0.0 | 0.00 Modify | 0.0017295 | 0.0017295 | 0.0017295 | 0.0 | 0.01 Other | | 1.17 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43346 ave 43346 max 43346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43346 Ave neighs/atom = 373.672 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1508311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1508311 -404.41464 -404.41464 8.5927715 39.688614 -6.1913132 -7.7189865 -404.41464 0 1508400 -404.41465 -404.41465 -1.985597 -4.4221917 -2.330575 0.79597573 -404.41465 0 1508500 -404.41465 -404.41465 0.1588215 3.4159925 -0.14251535 -2.7970127 -404.41465 0 1508600 -404.41465 -404.41465 1.6740459 2.1757846 0.97891155 1.8674415 -404.41465 0 1508700 -404.41465 -404.41465 -0.0038323939 0.006504331 0.15285819 -0.17085971 -404.41465 0 1508800 -404.41465 -404.41465 -0.010177679 -0.012313367 0.00098467788 -0.019204349 -404.41465 0 1508900 -404.41465 -404.41465 -0.0038787827 -0.016573124 -0.016002047 0.020938823 -404.41465 0 1509000 -404.41465 -404.41465 -0.00321895 6.7520978e-07 -0.0022740982 -0.0073834271 -404.41465 0 1509045 -404.41465 -404.41465 -1.573554e-06 0.00012186793 0.00018827013 -0.00031485872 -404.41465 0 Loop time of 14.7723 on 1 procs for 734 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.414638213 -404.414653953 -404.414653953 Force two-norm initial, final = 0.0399715 3.46315e-07 Force max component initial, final = 0.0339208 2.69103e-07 Final line search alpha, max atom move = 1 2.69103e-07 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.491 | 13.491 | 13.491 | 0.0 | 91.33 Neigh | 0.098455 | 0.098455 | 0.098455 | 0.0 | 0.67 Comm | 0.33747 | 0.33747 | 0.33747 | 0.0 | 2.28 Output | 0.00033689 | 0.00033689 | 0.00033689 | 0.0 | 0.00 Modify | 0.0016522 | 0.0016522 | 0.0016522 | 0.0 | 0.01 Other | | 0.8429 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43386 ave 43386 max 43386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43386 Ave neighs/atom = 374.017 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 : 1509045 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509045 -404.43988 -404.43988 -47.692964 154.81484 -52.886954 -245.00678 -404.43988 0 1509100 -404.44005 -404.44005 -3.8222305 2.731239 -5.0093259 -9.1886047 -404.44005 0 1509200 -404.44006 -404.44006 -2.8005472 -0.97878663 -1.2476869 -6.1751682 -404.44006 0 1509300 -404.44006 -404.44006 -0.072573075 1.8777427 1.1254046 -3.2208665 -404.44006 0 1509400 -404.44006 -404.44006 -0.35427172 -0.24347328 -0.41555949 -0.40378241 -404.44006 0 1509500 -404.44006 -404.44006 -0.026698632 0.055424988 -0.04762251 -0.087898373 -404.44006 0 1509600 -404.44006 -404.44006 -0.013981413 -0.042558641 -0.020324112 0.020938516 -404.44006 0 1509700 -404.44006 -404.44006 -0.0013418765 -0.00052337634 -0.0010331129 -0.0024691403 -404.44006 0 1509800 -404.44006 -404.44006 -3.8562591e-07 1.6647841e-06 -3.6974139e-06 8.7575211e-07 -404.44006 0 1509816 -404.44006 -404.44006 -6.166166e-07 -5.4483269e-06 -3.9465673e-06 7.5450444e-06 -404.44006 0 Loop time of 15.7715 on 1 procs for 771 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.439876387 -404.440057007 -404.440057007 Force two-norm initial, final = 0.260964 8.65895e-09 Force max component initial, final = 0.209402 6.44878e-09 Final line search alpha, max atom move = 1 6.44878e-09 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.87 | 13.87 | 13.87 | 0.0 | 87.94 Neigh | 0.32766 | 0.32766 | 0.32766 | 0.0 | 2.08 Comm | 0.45042 | 0.45042 | 0.45042 | 0.0 | 2.86 Output | 0.00037551 | 0.00037551 | 0.00037551 | 0.0 | 0.00 Modify | 0.0017362 | 0.0017362 | 0.0017362 | 0.0 | 0.01 Other | | 1.121 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43366 ave 43366 max 43366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43366 Ave neighs/atom = 373.845 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 : 1509816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1509816 -404.48618 -404.48618 -94.106745 269.79459 -107.35012 -444.76471 -404.48618 0 1509900 -404.48675 -404.48675 5.4819581 -9.9064484 9.4977387 16.854584 -404.48675 0 1510000 -404.48676 -404.48676 1.5646074 -0.47831806 4.4772703 0.69486992 -404.48676 0 1510100 -404.48676 -404.48676 0.11702162 0.061853432 1.3360955 -1.046884 -404.48676 0 1510200 -404.48676 -404.48676 -0.54235855 -0.94243558 -0.78179782 0.097157767 -404.48676 0 1510300 -404.48676 -404.48676 -0.041756614 -0.1015644 0.087120161 -0.11082561 -404.48676 0 1510400 -404.48676 -404.48676 -0.011115526 0.044251018 0.027828524 -0.10542612 -404.48676 0 1510500 -404.48676 -404.48676 0.00017220289 0.0020979433 -0.0016921124 0.00011077769 -404.48676 0 1510600 -404.48676 -404.48676 -3.7849106e-07 -3.1932234e-07 -1.7730642e-07 -6.388444e-07 -404.48676 0 1510681 -404.48676 -404.48676 1.8172636e-08 3.1950084e-08 -3.0907222e-09 2.5658546e-08 -404.48676 0 Loop time of 17.9057 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 = -404.48618189 -404.486758221 -404.486758221 Force two-norm initial, final = 0.470138 3.94013e-11 Force max component initial, final = 0.380114 2.73004e-11 Final line search alpha, max atom move = 1 2.73004e-11 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.546 | 15.546 | 15.546 | 0.0 | 86.82 Neigh | 0.64671 | 0.64671 | 0.64671 | 0.0 | 3.61 Comm | 0.53087 | 0.53087 | 0.53087 | 0.0 | 2.96 Output | 0.00038362 | 0.00038362 | 0.00038362 | 0.0 | 0.00 Modify | 0.0019388 | 0.0019388 | 0.0019388 | 0.0 | 0.01 Other | | 1.179 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43412 ave 43412 max 43412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43412 Ave neighs/atom = 374.241 Neighbor list builds = 72 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1510681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1510681 -404.55149 -404.55149 -126.66347 388.48492 -153.96504 -614.51029 -404.55149 0 1510700 -404.55241 -404.55241 -29.079223 -29.067847 -75.607897 17.438076 -404.55241 0 1510800 -404.5526 -404.5526 -0.73468634 -10.618222 14.663426 -6.2492622 -404.5526 0 1510900 -404.55261 -404.55261 -0.69081266 -2.3707949 1.9078963 -1.6095394 -404.55261 0 1511000 -404.55261 -404.55261 0.70205202 -0.9642453 1.1197751 1.9506262 -404.55261 0 1511100 -404.55261 -404.55261 0.97099977 1.961077 0.83105348 0.1208688 -404.55261 0 1511200 -404.55261 -404.55261 0.022592485 0.052744131 0.03129438 -0.016261058 -404.55261 0 1511300 -404.55261 -404.55261 -0.00048926761 -0.010406913 0.0072136596 0.0017254506 -404.55261 0 1511400 -404.55261 -404.55261 -1.0055289e-07 2.1006268e-07 -2.4164784e-07 -2.700735e-07 -404.55261 0 1511500 -404.55261 -404.55261 -5.3375537e-08 -1.370859e-07 9.0173977e-08 -1.1321469e-07 -404.55261 0 1511595 -404.55261 -404.55261 -1.0546835e-09 -2.9804104e-09 -1.6483959e-10 -1.8800535e-11 -404.55261 0 Loop time of 19.0399 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 = -404.551487211 -404.552613896 -404.552613896 Force two-norm initial, final = 0.657481 4.14893e-12 Force max component initial, final = 0.525141 2.54624e-12 Final line search alpha, max atom move = 1 2.54624e-12 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.668 | 16.668 | 16.668 | 0.0 | 87.54 Neigh | 0.81172 | 0.81172 | 0.81172 | 0.0 | 4.26 Comm | 0.42726 | 0.42726 | 0.42726 | 0.0 | 2.24 Output | 0.00044775 | 0.00044775 | 0.00044775 | 0.0 | 0.00 Modify | 0.022612 | 0.022612 | 0.022612 | 0.0 | 0.12 Other | | 1.11 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43420 ave 43420 max 43420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43420 Ave neighs/atom = 374.31 Neighbor list builds = 94 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1511595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1511595 -404.63259 -404.63259 -158.72753 480.20841 -195.70094 -760.69007 -404.63259 0 1511600 -404.63341 -404.63341 218.15719 368.15111 -158.76496 445.08541 -404.63341 0 1511700 -404.6343 -404.6343 -48.694896 -26.121239 -60.944817 -59.018633 -404.6343 0 1511800 -404.63431 -404.63431 -2.7974324 1.0782788 -4.5576523 -4.9129238 -404.63431 0 1511900 -404.63432 -404.63432 -1.2643839 -0.55509039 -3.3144748 0.076413571 -404.63432 0 1512000 -404.63432 -404.63432 -0.76467551 0.071424399 -0.14926099 -2.21619 -404.63432 0 1512100 -404.63432 -404.63432 0.062779091 -0.020823162 0.071976775 0.13718366 -404.63432 0 1512200 -404.63432 -404.63432 -0.011348343 -0.01587871 -0.0047684361 -0.013397883 -404.63432 0 1512300 -404.63432 -404.63432 2.3369071e-06 9.178104e-05 -4.3598534e-05 -4.1171785e-05 -404.63432 0 1512400 -404.63432 -404.63432 -2.4221187e-07 -2.9291594e-07 -2.6591487e-07 -1.678048e-07 -404.63432 0 1512500 -404.63432 -404.63432 -7.3823519e-09 -2.9538442e-08 7.5437957e-09 -1.5240956e-10 -404.63432 0 1512600 -404.63432 -404.63432 -2.675704e-09 -3.7296038e-09 -3.329893e-09 -9.6761503e-10 -404.63432 0 1512636 -404.63432 -404.63432 -3.330046e-10 -4.8490319e-09 1.1264806e-08 -7.4147878e-09 -404.63432 0 Loop time of 21.3909 on 1 procs for 1041 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.632590366 -404.634316828 -404.634316828 Force two-norm initial, final = 0.813958 1.26681e-11 Force max component initial, final = 0.649987 9.6252e-12 Final line search alpha, max atom move = 1 9.6252e-12 Iterations, force evaluations = 1041 2082 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.787 | 18.787 | 18.787 | 0.0 | 87.83 Neigh | 0.60108 | 0.60108 | 0.60108 | 0.0 | 2.81 Comm | 0.52871 | 0.52871 | 0.52871 | 0.0 | 2.47 Output | 0.00054383 | 0.00054383 | 0.00054383 | 0.0 | 0.00 Modify | 0.0024199 | 0.0024199 | 0.0024199 | 0.0 | 0.01 Other | | 1.471 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43416 ave 43416 max 43416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43416 Ave neighs/atom = 374.276 Neighbor list builds = 74 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1512636 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1512636 -404.72481 -404.72481 -184.38132 559.42199 -253.28064 -859.2853 -404.72481 0 1512700 -404.72697 -404.72697 0.075567577 5.7289771 -24.932094 19.42982 -404.72697 0 1512800 -404.72705 -404.72705 6.5605791 -1.7547603 8.7213622 12.715135 -404.72705 0 1512900 -404.72705 -404.72705 -0.020784328 -4.827261 1.7855469 2.9793611 -404.72705 0 1513000 -404.72705 -404.72705 0.32515059 1.490506 -1.4012746 0.88622028 -404.72705 0 1513100 -404.72705 -404.72705 0.034165491 0.17168082 -0.90664871 0.83746436 -404.72705 0 1513200 -404.72705 -404.72705 -0.31554521 -0.3820916 -0.49237969 -0.07216434 -404.72705 0 1513300 -404.72705 -404.72705 0.0038444711 -0.13360371 0.38939023 -0.2442531 -404.72705 0 1513400 -404.72705 -404.72705 -3.1293047e-05 -0.00063020153 -0.00074443294 0.0012807553 -404.72705 0 1513500 -404.72705 -404.72705 -6.3393173e-07 -6.369256e-07 -4.8592727e-07 -7.7894232e-07 -404.72705 0 1513600 -404.72705 -404.72705 6.2360162e-08 4.0729536e-08 5.9696282e-08 8.665467e-08 -404.72705 0 1513640 -404.72705 -404.72705 -2.1149059e-08 -2.9291372e-08 -5.7811851e-09 -2.8374621e-08 -404.72705 0 Loop time of 20.9281 on 1 procs for 1004 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.724809423 -404.727050221 -404.727050221 Force two-norm initial, final = 0.932675 3.56006e-11 Force max component initial, final = 0.734131 2.50143e-11 Final line search alpha, max atom move = 1 2.50143e-11 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.323 | 18.323 | 18.323 | 0.0 | 87.55 Neigh | 0.89227 | 0.89227 | 0.89227 | 0.0 | 4.26 Comm | 0.51247 | 0.51247 | 0.51247 | 0.0 | 2.45 Output | 0.00051785 | 0.00051785 | 0.00051785 | 0.0 | 0.00 Modify | 0.022643 | 0.022643 | 0.022643 | 0.0 | 0.11 Other | | 1.177 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43456 ave 43456 max 43456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43456 Ave neighs/atom = 374.621 Neighbor list builds = 104 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 : 1513640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1513640 -404.82217 -404.82217 -195.9313 599.61638 -280.6057 -906.80459 -404.82217 0 1513700 -404.82463 -404.82463 19.46975 33.233354 57.10504 -31.929144 -404.82463 0 1513800 -404.8247 -404.8247 -2.2364898 -4.8363464 -6.9278382 5.0547152 -404.8247 0 1513900 -404.8247 -404.8247 1.0871777 3.3790527 3.1084079 -3.2259274 -404.8247 0 1514000 -404.8247 -404.8247 0.48070637 1.0477304 0.44334215 -0.048953392 -404.8247 0 1514100 -404.8247 -404.8247 -0.90010687 -0.76154593 -0.80667726 -1.1320974 -404.8247 0 1514200 -404.8247 -404.8247 -0.07909579 -0.11368862 -0.16836279 0.044764041 -404.8247 0 1514300 -404.8247 -404.8247 0.089548305 -0.061282907 0.21572979 0.11419803 -404.8247 0 1514329 -404.8247 -404.8247 0.02785131 -0.010115964 0.10420926 -0.010539363 -404.8247 0 Loop time of 14.4043 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 = -404.82217447 -404.824700717 -404.824700717 Force two-norm initial, final = 0.990321 9.01957e-05 Force max component initial, final = 0.774606 8.90208e-05 Final line search alpha, max atom move = 1 8.90208e-05 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.688 | 12.688 | 12.688 | 0.0 | 88.08 Neigh | 0.53979 | 0.53979 | 0.53979 | 0.0 | 3.75 Comm | 0.32006 | 0.32006 | 0.32006 | 0.0 | 2.22 Output | 0.00032282 | 0.00032282 | 0.00032282 | 0.0 | 0.00 Modify | 0.022045 | 0.022045 | 0.022045 | 0.0 | 0.15 Other | | 0.8343 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43480 ave 43480 max 43480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43480 Ave neighs/atom = 374.828 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1514329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514329 -404.91672 -404.91672 -176.75525 602.10424 -279.50959 -852.86039 -404.91672 0 1514400 -404.91897 -404.91897 0.44125721 10.508292 3.6725664 -12.857087 -404.91897 0 1514500 -404.91905 -404.91905 2.3150559 3.0420388 -3.5848781 7.4880069 -404.91905 0 1514600 -404.91905 -404.91905 -1.3393881 -3.4047035 -3.9725332 3.3590724 -404.91905 0 1514700 -404.91905 -404.91905 -0.032606306 -0.44953154 0.34973291 0.0019797161 -404.91905 0 1514800 -404.91905 -404.91905 -0.021790561 -0.067159331 -0.13984284 0.14163049 -404.91905 0 1514816 -404.91905 -404.91905 -0.10254046 -0.035955518 -0.19995262 -0.071713242 -404.91905 0 Loop time of 10.394 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 = -404.916716094 -404.919047085 -404.919047085 Force two-norm initial, final = 0.952977 0.000216317 Force max component initial, final = 0.728325 0.00017076 Final line search alpha, max atom move = 1 0.00017076 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8464 | 8.8464 | 8.8464 | 0.0 | 85.11 Neigh | 0.66927 | 0.66927 | 0.66927 | 0.0 | 6.44 Comm | 0.32003 | 0.32003 | 0.32003 | 0.0 | 3.08 Output | 0.00024128 | 0.00024128 | 0.00024128 | 0.0 | 0.00 Modify | 0.001085 | 0.001085 | 0.001085 | 0.0 | 0.01 Other | | 0.557 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43496 ave 43496 max 43496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43496 Ave neighs/atom = 374.966 Neighbor list builds = 74 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1514816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1514816 -404.99923 -404.99923 -147.83196 563.79859 -285.66003 -721.63443 -404.99923 0 1514900 -405.00096 -405.00096 41.63701 40.171988 42.418346 42.320694 -405.00096 0 1515000 -405.00099 -405.00099 -1.2340845 5.2015037 -7.4482677 -1.4554895 -405.00099 0 1515100 -405.00099 -405.00099 1.4302969 1.3833789 1.6829234 1.2245885 -405.00099 0 1515200 -405.00099 -405.00099 0.78315054 0.34477546 -0.11344061 2.1181168 -405.00099 0 1515300 -405.00099 -405.00099 0.3122075 -0.056315141 -0.19859684 1.1915345 -405.00099 0 1515400 -405.00099 -405.00099 -0.015854825 -0.0077403748 -0.13407528 0.094251179 -405.00099 0 1515500 -405.00099 -405.00099 -0.084913924 -0.039828054 0.12518623 -0.34009995 -405.00099 0 1515600 -405.00099 -405.00099 0.073779336 0.094144771 0.021310752 0.10588249 -405.00099 0 1515700 -405.00099 -405.00099 0.00068817885 0.0043519414 -0.0015819556 -0.00070544917 -405.00099 0 1515738 -405.00099 -405.00099 3.2966476e-05 8.1554654e-05 2.8093566e-05 -1.0748793e-05 -405.00099 0 Loop time of 19.5749 on 1 procs for 922 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.999230698 -405.00099377 -405.00099377 Force two-norm initial, final = 0.844661 1.0259e-07 Force max component initial, final = 0.61616 6.96039e-08 Final line search alpha, max atom move = 1 6.96039e-08 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.779 | 16.779 | 16.779 | 0.0 | 85.72 Neigh | 0.96073 | 0.96073 | 0.96073 | 0.0 | 4.91 Comm | 0.51505 | 0.51505 | 0.51505 | 0.0 | 2.63 Output | 0.00042915 | 0.00042915 | 0.00042915 | 0.0 | 0.00 Modify | 0.0020752 | 0.0020752 | 0.0020752 | 0.0 | 0.01 Other | | 1.318 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43468 ave 43468 max 43468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43468 Ave neighs/atom = 374.724 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 : 1515738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1515738 -405.05974 -405.05974 -118.99488 468.64544 -283.51856 -542.11154 -405.05974 0 1515800 -405.06071 -405.06071 -14.703633 -4.3743272 -33.188196 -6.5483757 -405.06071 0 1515900 -405.06074 -405.06074 -2.2821039 -6.6823738 3.1236402 -3.287578 -405.06074 0 1516000 -405.06074 -405.06074 -2.4641499 -0.5515504 -2.8191992 -4.0217002 -405.06074 0 1516100 -405.06074 -405.06074 0.73201369 0.12223656 1.8562402 0.21756428 -405.06074 0 1516200 -405.06074 -405.06074 0.30284098 0.18029618 0.25386984 0.47435693 -405.06074 0 1516300 -405.06074 -405.06074 -0.098005636 -0.10191562 0.057884158 -0.24998545 -405.06074 0 1516378 -405.06074 -405.06074 -0.037435218 -0.051440447 -0.0054235614 -0.055441646 -405.06074 0 Loop time of 13.4757 on 1 procs for 640 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.059737215 -405.060741828 -405.060741828 Force two-norm initial, final = 0.675387 7.76077e-05 Force max component initial, final = 0.462818 4.73369e-05 Final line search alpha, max atom move = 1 4.73369e-05 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.668 | 11.668 | 11.668 | 0.0 | 86.59 Neigh | 0.63556 | 0.63556 | 0.63556 | 0.0 | 4.72 Comm | 0.47491 | 0.47491 | 0.47491 | 0.0 | 3.52 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.00 Modify | 0.0014513 | 0.0014513 | 0.0014513 | 0.0 | 0.01 Other | | 0.6954 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43452 ave 43452 max 43452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43452 Ave neighs/atom = 374.586 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 : 1516378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1516378 -405.08956 -405.08956 -59.877607 348.06724 -259.23123 -268.46883 -405.08956 0 1516400 -405.08982 -405.08982 -12.003978 -11.889874 -8.3905487 -15.73151 -405.08982 0 1516500 -405.08985 -405.08985 3.1015707 -0.36973183 8.4336706 1.2407733 -405.08985 0 1516600 -405.08985 -405.08985 -0.13534524 -2.7173387 0.55652117 1.7547818 -405.08985 0 1516700 -405.08985 -405.08985 -0.19366727 0.021018711 -0.21309161 -0.38892892 -405.08985 0 1516800 -405.08985 -405.08985 0.053633753 0.076386098 0.095680436 -0.011165274 -405.08985 0 1516900 -405.08985 -405.08985 -0.10058744 -0.18268287 -0.12779527 0.0087158181 -405.08985 0 1517000 -405.08985 -405.08985 -0.0074416947 0.0067214681 0.0083687713 -0.037415323 -405.08985 0 1517100 -405.08985 -405.08985 0.00036190458 -0.0041721001 -0.010782494 0.016040308 -405.08985 0 1517161 -405.08985 -405.08985 -7.2952656e-05 -9.9182219e-05 -4.0444221e-05 -7.9231528e-05 -405.08985 0 Loop time of 15.8688 on 1 procs for 783 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.089555055 -405.089851597 -405.089851597 Force two-norm initial, final = 0.44267 1.14689e-07 Force max component initial, final = 0.297128 8.4646e-08 Final line search alpha, max atom move = 1 8.4646e-08 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.243 | 14.243 | 14.243 | 0.0 | 89.75 Neigh | 0.17194 | 0.17194 | 0.17194 | 0.0 | 1.08 Comm | 0.41564 | 0.41564 | 0.41564 | 0.0 | 2.62 Output | 0.00038385 | 0.00038385 | 0.00038385 | 0.0 | 0.00 Modify | 0.0017414 | 0.0017414 | 0.0017414 | 0.0 | 0.01 Other | | 1.036 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43418 ave 43418 max 43418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43418 Ave neighs/atom = 374.293 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 : 1517161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517161 -405.08241 -405.08241 29.02619 212.99813 -199.42992 73.510357 -405.08241 0 1517200 -405.08247 -405.08247 0.2948564 -1.7399538 1.7061401 0.91838295 -405.08247 0 1517300 -405.08248 -405.08248 1.6479327 1.7767271 1.1633235 2.0037474 -405.08248 0 1517400 -405.08248 -405.08248 -0.13308414 0.22380579 0.52554026 -1.1485985 -405.08248 0 1517500 -405.08248 -405.08248 0.10678475 0.14464559 0.0036033396 0.17210531 -405.08248 0 1517600 -405.08248 -405.08248 -0.038820581 -0.056732731 0.022954161 -0.082683174 -405.08248 0 1517684 -405.08248 -405.08248 -0.030648432 -0.043047895 0.0076630387 -0.056560439 -405.08248 0 Loop time of 10.5551 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 = -405.082409889 -405.082476979 -405.082476979 Force two-norm initial, final = 0.259152 6.70784e-05 Force max component initial, final = 0.181818 4.82807e-05 Final line search alpha, max atom move = 1 4.82807e-05 Iterations, force evaluations = 523 1046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5365 | 9.5365 | 9.5365 | 0.0 | 90.35 Neigh | 0.06813 | 0.06813 | 0.06813 | 0.0 | 0.65 Comm | 0.22635 | 0.22635 | 0.22635 | 0.0 | 2.14 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.00 Modify | 0.0011766 | 0.0011766 | 0.0011766 | 0.0 | 0.01 Other | | 0.7227 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43386 ave 43386 max 43386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43386 Ave neighs/atom = 374.017 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 : 1517684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1517684 -405.03625 -405.03625 91.746056 25.292372 -154.82236 404.76815 -405.03625 0 1517700 -405.03675 -405.03675 -85.350373 -54.688699 -214.47268 13.110259 -405.03675 0 1517800 -405.03682 -405.03682 -1.7824345 -2.9278349 -2.4747002 0.055231533 -405.03682 0 1517900 -405.03682 -405.03682 0.016533877 2.0163687 -0.53311594 -1.4336511 -405.03682 0 1518000 -405.03682 -405.03682 0.45082542 0.31623648 0.58580505 0.45043474 -405.03682 0 1518100 -405.03682 -405.03682 -0.19165487 -0.32582671 -0.02054032 -0.22859759 -405.03682 0 1518200 -405.03682 -405.03682 0.029498903 0.03386927 0.022020297 0.032607141 -405.03682 0 1518300 -405.03682 -405.03682 0.0033118844 0.0047996287 -0.0020270808 0.0071631051 -405.03682 0 1518400 -405.03682 -405.03682 -2.747139e-06 0.0001671667 -0.00033094784 0.00015553972 -405.03682 0 1518500 -405.03682 -405.03682 2.8063501e-07 2.2594046e-07 3.1437782e-07 3.0158673e-07 -405.03682 0 1518541 -405.03682 -405.03682 -1.4802208e-09 -7.7628842e-09 3.2775446e-11 3.2894464e-09 -405.03682 0 Loop time of 17.3894 on 1 procs for 857 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.036252681 -405.036824339 -405.036824339 Force two-norm initial, final = 0.389848 1.96335e-11 Force max component initial, final = 0.345523 6.62717e-12 Final line search alpha, max atom move = 1 6.62717e-12 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.681 | 15.681 | 15.681 | 0.0 | 90.17 Neigh | 0.17299 | 0.17299 | 0.17299 | 0.0 | 0.99 Comm | 0.38984 | 0.38984 | 0.38984 | 0.0 | 2.24 Output | 0.00046968 | 0.00046968 | 0.00046968 | 0.0 | 0.00 Modify | 0.0019672 | 0.0019672 | 0.0019672 | 0.0 | 0.01 Other | | 1.143 | | | 6.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 25 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 : 1518541 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1518541 -404.95407 -404.95407 153.59448 -149.34481 -124.083 734.21125 -404.95407 0 1518600 -404.95573 -404.95573 -5.8640694 5.2116576 -6.8641422 -15.939724 -404.95573 0 1518700 -404.95579 -404.95579 -1.3043091 -2.174492 5.8841288 -7.622564 -404.95579 0 1518800 -404.9558 -404.9558 -1.515908 -1.9241998 -2.7728987 0.1493746 -404.9558 0 1518900 -404.9558 -404.9558 -0.094974913 -0.46922011 0.50343531 -0.31913994 -404.9558 0 1519000 -404.9558 -404.9558 -0.49774009 -1.3357536 -0.2664443 0.10897764 -404.9558 0 1519100 -404.9558 -404.9558 -0.13257187 -0.066783395 -0.060895863 -0.27003635 -404.9558 0 1519200 -404.9558 -404.9558 0.047285786 0.089333806 -0.035433279 0.087956833 -404.9558 0 1519300 -404.9558 -404.9558 0.00087760752 -0.021911175 0.049575753 -0.025031756 -404.9558 0 1519400 -404.9558 -404.9558 -0.0012033389 -0.0074529727 0.012167104 -0.0083241474 -404.9558 0 1519500 -404.9558 -404.9558 -0.0056975725 -0.00095961723 -0.012338927 -0.0037941734 -404.9558 0 1519600 -404.9558 -404.9558 -0.00032417175 0.0011708036 0.0002583783 -0.0024016972 -404.9558 0 1519700 -404.9558 -404.9558 3.6239453e-08 7.6142552e-09 -2.3736896e-07 3.3847306e-07 -404.9558 0 1519794 -404.9558 -404.9558 4.0427586e-08 5.8260135e-08 -7.5401192e-09 7.0562743e-08 -404.9558 0 Loop time of 25.8484 on 1 procs for 1253 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.954066751 -404.955797827 -404.955797827 Force two-norm initial, final = 0.682565 8.08266e-11 Force max component initial, final = 0.626792 6.02312e-11 Final line search alpha, max atom move = 1 6.02312e-11 Iterations, force evaluations = 1253 2506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.042 | 23.042 | 23.042 | 0.0 | 89.14 Neigh | 0.64674 | 0.64674 | 0.64674 | 0.0 | 2.50 Comm | 0.64438 | 0.64438 | 0.64438 | 0.0 | 2.49 Output | 0.00056624 | 0.00056624 | 0.00056624 | 0.0 | 0.00 Modify | 0.0028059 | 0.0028059 | 0.0028059 | 0.0 | 0.01 Other | | 1.512 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43398 ave 43398 max 43398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43398 Ave neighs/atom = 374.121 Neighbor list builds = 84 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1519794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1519794 -404.84297 -404.84297 219.37433 -294.01882 -69.633218 1021.775 -404.84297 0 1519800 -404.84509 -404.84509 -121.84525 -144.7049 -54.773214 -166.05763 -404.84509 0 1519900 -404.8461 -404.8461 -40.550308 -52.582693 -58.43708 -10.631149 -404.8461 0 1520000 -404.84613 -404.84613 -1.9920744 -7.8221598 2.8057385 -0.9598018 -404.84613 0 1520100 -404.84614 -404.84614 1.4927311 3.9742938 3.084398 -2.5804986 -404.84614 0 1520200 -404.84614 -404.84614 -0.1164456 -1.0492392 -1.8794248 2.5793272 -404.84614 0 1520258 -404.84614 -404.84614 -0.055901002 0.018377459 0.067066749 -0.25314721 -404.84614 0 Loop time of 10.7151 on 1 procs for 464 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.842974462 -404.84613822 -404.84613822 Force two-norm initial, final = 0.955398 0.000250564 Force max component initial, final = 0.872392 0.000216103 Final line search alpha, max atom move = 1 0.000216103 Iterations, force evaluations = 464 928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.243 | 8.243 | 8.243 | 0.0 | 76.93 Neigh | 1.4762 | 1.4762 | 1.4762 | 0.0 | 13.78 Comm | 0.37271 | 0.37271 | 0.37271 | 0.0 | 3.48 Output | 0.00024509 | 0.00024509 | 0.00024509 | 0.0 | 0.00 Modify | 0.0010629 | 0.0010629 | 0.0010629 | 0.0 | 0.01 Other | | 0.6219 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43427 ave 43427 max 43427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43427 Ave neighs/atom = 374.371 Neighbor list builds = 164 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1520258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1520258 -404.71261 -404.71261 234.41875 -473.32475 -40.959618 1217.5406 -404.71261 0 1520300 -404.71677 -404.71677 19.492224 95.184677 -38.294162 1.5861561 -404.71677 0 1520400 -404.71695 -404.71695 15.603484 29.198092 -3.5434252 21.155787 -404.71695 0 1520500 -404.71696 -404.71696 -7.0537418 -11.001087 1.6829495 -11.843088 -404.71696 0 1520600 -404.71697 -404.71697 -0.10493755 1.230389 0.75747285 -2.3026745 -404.71697 0 1520700 -404.71697 -404.71697 -1.2575286 1.6898925 -1.9955841 -3.4668942 -404.71697 0 1520800 -404.71697 -404.71697 -0.07302799 -0.13166338 -0.23191564 0.14449505 -404.71697 0 1520900 -404.71697 -404.71697 -0.0092222389 -0.0097476482 -0.013163391 -0.0047556778 -404.71697 0 1521000 -404.71697 -404.71697 0.0030977832 0.0056966271 0.010188792 -0.0065920691 -404.71697 0 1521100 -404.71697 -404.71697 0.00020390782 -0.00042937457 3.1083812e-06 0.0010379897 -404.71697 0 1521200 -404.71697 -404.71697 0.00037507385 0.00060554679 0.0006836977 -0.00016402293 -404.71697 0 1521300 -404.71697 -404.71697 0.00017530879 0.00021043289 0.00022062704 9.4866434e-05 -404.71697 0 1521307 -404.71697 -404.71697 -4.2914142e-05 -7.8333473e-05 -9.3885631e-05 4.3476678e-05 -404.71697 0 Loop time of 22.3271 on 1 procs for 1049 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.712610517 -404.716966133 -404.716966133 Force two-norm initial, final = 1.16828 2.42322e-07 Force max component initial, final = 1.03973 8.01853e-08 Final line search alpha, max atom move = 1 8.01853e-08 Iterations, force evaluations = 1049 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.34 | 19.34 | 19.34 | 0.0 | 86.62 Neigh | 1.1259 | 1.1259 | 1.1259 | 0.0 | 5.04 Comm | 0.61819 | 0.61819 | 0.61819 | 0.0 | 2.77 Output | 0.00054646 | 0.00054646 | 0.00054646 | 0.0 | 0.00 Modify | 0.055429 | 0.055429 | 0.055429 | 0.0 | 0.25 Other | | 1.187 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43404 ave 43404 max 43404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43404 Ave neighs/atom = 374.172 Neighbor list builds = 148 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1521307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521307 -404.57282 -404.57282 274.49189 -522.02817 -5.5610336 1351.0649 -404.57282 0 1521400 -404.57794 -404.57794 -6.1142977 -8.4325641 -8.1988018 -1.7115272 -404.57794 0 1521500 -404.57796 -404.57796 -5.8375966 -10.551289 -0.9274879 -6.0340132 -404.57796 0 1521600 -404.57796 -404.57796 2.8903161 1.7738392 2.9831995 3.9139097 -404.57796 0 1521700 -404.57797 -404.57797 -1.9553164 -3.0851567 -1.5144004 -1.2663923 -404.57797 0 1521800 -404.57797 -404.57797 0.76505531 -0.11222036 2.5962671 -0.18888082 -404.57797 0 1521880 -404.57797 -404.57797 -0.005186984 -0.024352312 -0.019839455 0.028630815 -404.57797 0 Loop time of 12.1643 on 1 procs for 573 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.572818894 -404.577965601 -404.577965601 Force two-norm initial, final = 1.29293 6.00345e-05 Force max component initial, final = 1.15398 2.44497e-05 Final line search alpha, max atom move = 1 2.44497e-05 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.598 | 10.598 | 10.598 | 0.0 | 87.13 Neigh | 0.52891 | 0.52891 | 0.52891 | 0.0 | 4.35 Comm | 0.30792 | 0.30792 | 0.30792 | 0.0 | 2.53 Output | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.00 Modify | 0.0013764 | 0.0013764 | 0.0013764 | 0.0 | 0.01 Other | | 0.7277 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43395 ave 43395 max 43395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43395 Ave neighs/atom = 374.095 Neighbor list builds = 78 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1521880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1521880 -404.43292 -404.43292 272.13239 -573.94814 17.2489 1373.0964 -404.43292 0 1521900 -404.43754 -404.43754 71.783518 276.30437 -109.21141 48.2576 -404.43754 0 1522000 -404.43808 -404.43808 -1.3909748 -0.72014528 -0.45604869 -2.9967304 -404.43808 0 1522100 -404.43809 -404.43809 -3.5262284 -1.6294849 -7.2520398 -1.6971605 -404.43809 0 1522200 -404.43809 -404.43809 0.89900287 0.18986627 3.4055915 -0.89844915 -404.43809 0 1522300 -404.43809 -404.43809 -1.8607902 -2.8007371 -1.6380751 -1.1435583 -404.43809 0 1522400 -404.43809 -404.43809 0.030378503 -0.26236115 0.70760533 -0.35410867 -404.43809 0 1522500 -404.43809 -404.43809 0.063277045 0.043455786 0.017699969 0.12867538 -404.43809 0 1522600 -404.43809 -404.43809 -0.051023495 -0.072726878 -0.040769865 -0.039573743 -404.43809 0 1522658 -404.43809 -404.43809 0.030827541 0.038617607 0.036865919 0.016999098 -404.43809 0 Loop time of 16.3711 on 1 procs for 778 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.432918039 -404.438089018 -404.438089018 Force two-norm initial, final = 1.32696 4.93142e-05 Force max component initial, final = 1.17307 3.30091e-05 Final line search alpha, max atom move = 1 3.30091e-05 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.155 | 14.155 | 14.155 | 0.0 | 86.46 Neigh | 0.76554 | 0.76554 | 0.76554 | 0.0 | 4.68 Comm | 0.42759 | 0.42759 | 0.42759 | 0.0 | 2.61 Output | 0.000386 | 0.000386 | 0.000386 | 0.0 | 0.00 Modify | 0.0018106 | 0.0018106 | 0.0018106 | 0.0 | 0.01 Other | | 1.021 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 Neighbor list builds = 96 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1522658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1522658 -404.50584 -404.50584 -125.43183 22.114828 243.65715 -642.06746 -404.50584 0 1522700 -404.50696 -404.50696 8.39786 -43.451559 29.606407 39.038732 -404.50696 0 1522800 -404.50703 -404.50703 -6.617591 0.70667432 -21.528226 0.96877877 -404.50703 0 1522900 -404.50704 -404.50704 -0.00092181003 2.1847062 -1.5648641 -0.62260752 -404.50704 0 1523000 -404.50704 -404.50704 0.2904699 0.44507241 -0.040339146 0.46667644 -404.50704 0 1523100 -404.50704 -404.50704 0.12111733 0.099796808 0.21920906 0.044346126 -404.50704 0 1523200 -404.50704 -404.50704 0.0020758155 0.0024654471 0.00096293657 0.0027990628 -404.50704 0 1523300 -404.50704 -404.50704 -4.3411637e-08 5.9651692e-08 7.6975572e-08 -2.6686218e-07 -404.50704 0 1523382 -404.50704 -404.50704 -8.4346685e-09 -1.1788673e-08 3.6859994e-09 -1.7201332e-08 -404.50704 0 Loop time of 15.1755 on 1 procs for 724 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.505844978 -404.507035861 -404.507035861 Force two-norm initial, final = 0.612965 1.99484e-11 Force max component initial, final = 0.548668 1.47004e-11 Final line search alpha, max atom move = 1 1.47004e-11 Iterations, force evaluations = 724 1448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.2 | 13.2 | 13.2 | 0.0 | 86.98 Neigh | 0.66344 | 0.66344 | 0.66344 | 0.0 | 4.37 Comm | 0.38052 | 0.38052 | 0.38052 | 0.0 | 2.51 Output | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 0.00 Modify | 0.02201 | 0.02201 | 0.02201 | 0.0 | 0.15 Other | | 0.9093 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 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 : 1523382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1523382 -404.37497 -404.37497 251.73379 -584.46094 72.151786 1267.5105 -404.37497 0 1523400 -404.3789 -404.3789 -81.288692 -92.538548 15.282437 -166.60997 -404.3789 0 1523500 -404.37928 -404.37928 12.032054 12.401357 -15.080564 38.775368 -404.37928 0 1523600 -404.37931 -404.37931 4.3449399 8.2010332 2.9972867 1.8364998 -404.37931 0 1523700 -404.37931 -404.37931 -1.6924148 -2.988048 0.86900976 -2.9582062 -404.37931 0 1523800 -404.37931 -404.37931 -2.1584917 -4.3866255 -3.1929809 1.1041315 -404.37931 0 1523900 -404.37931 -404.37931 0.56192469 0.16239599 0.95304681 0.57033128 -404.37931 0 1524000 -404.37931 -404.37931 -0.2109572 0.091756981 -0.73861316 0.013984579 -404.37931 0 1524100 -404.37931 -404.37931 0.028454062 0.090012268 0.14424223 -0.14889231 -404.37931 0 1524200 -404.37931 -404.37931 0.074704081 0.10166537 0.09928007 0.023166804 -404.37931 0 1524300 -404.37931 -404.37931 0.038892633 0.021323501 0.021897078 0.073457321 -404.37931 0 1524400 -404.37931 -404.37931 0.025163708 0.031455068 0.032317661 0.011718395 -404.37931 0 1524500 -404.37931 -404.37931 0.08117219 0.74248185 0.97708239 -1.4760477 -404.37931 0 1524600 -404.37931 -404.37931 -0.21641198 -0.073703826 -0.28433972 -0.29119238 -404.37931 0 1524700 -404.37931 -404.37931 -0.044537435 -0.020532798 -0.020228963 -0.092850544 -404.37931 0 1524800 -404.37931 -404.37931 -0.12373494 -0.17676141 -0.17756131 -0.016882097 -404.37931 0 1524900 -404.37931 -404.37931 -0.013909976 0.0026364439 0.0029165333 -0.047282906 -404.37931 0 1524918 -404.37931 -404.37931 0.008813111 -0.0031668064 -0.0033690301 0.032975169 -404.37931 0 Loop time of 32.3877 on 1 procs for 1536 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.374974255 -404.379310039 -404.379310039 Force two-norm initial, final = 1.24348 3.08856e-05 Force max component initial, final = 1.08299 2.81703e-05 Final line search alpha, max atom move = 1 2.81703e-05 Iterations, force evaluations = 1536 3072 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.093 | 28.093 | 28.093 | 0.0 | 86.74 Neigh | 1.3334 | 1.3334 | 1.3334 | 0.0 | 4.12 Comm | 0.95917 | 0.95917 | 0.95917 | 0.0 | 2.96 Output | 0.00078034 | 0.00078034 | 0.00078034 | 0.0 | 0.00 Modify | 0.023731 | 0.023731 | 0.023731 | 0.0 | 0.07 Other | | 1.978 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 Neighbor list builds = 176 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 : 1524918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1524918 -404.25912 -404.25912 231.42343 -540.68005 74.57632 1160.374 -404.25912 0 1525000 -404.26266 -404.26266 3.3709683 51.590779 -23.865108 -17.612766 -404.26266 0 1525100 -404.26271 -404.26271 -1.6479956 3.113926 -0.34369889 -7.7142139 -404.26271 0 1525200 -404.26271 -404.26271 0.94593112 3.7847118 -0.58485672 -0.36206174 -404.26271 0 1525300 -404.26271 -404.26271 0.0871599 -0.087261852 -0.16083918 0.50958073 -404.26271 0 1525400 -404.26271 -404.26271 -0.11264845 -0.41822937 -0.086901673 0.16718568 -404.26271 0 1525500 -404.26271 -404.26271 0.048738965 -0.012175786 -0.011714923 0.17010761 -404.26271 0 1525600 -404.26271 -404.26271 -0.031929654 -0.013651237 -0.01356455 -0.068573175 -404.26271 0 1525700 -404.26271 -404.26271 0.079189739 0.10629543 0.10618829 0.0250855 -404.26271 0 1525795 -404.26271 -404.26271 0.025691843 0.031428962 0.031403631 0.014242936 -404.26271 0 Loop time of 18.4219 on 1 procs for 877 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.25912301 -404.262714223 -404.262714223 Force two-norm initial, final = 1.14059 4.05782e-05 Force max component initial, final = 0.991681 2.68723e-05 Final line search alpha, max atom move = 1 2.68723e-05 Iterations, force evaluations = 877 1754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.094 | 16.094 | 16.094 | 0.0 | 87.36 Neigh | 0.65494 | 0.65494 | 0.65494 | 0.0 | 3.56 Comm | 0.4526 | 0.4526 | 0.4526 | 0.0 | 2.46 Output | 0.00039983 | 0.00039983 | 0.00039983 | 0.0 | 0.00 Modify | 0.0019698 | 0.0019698 | 0.0019698 | 0.0 | 0.01 Other | | 1.218 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 Neighbor list builds = 94 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1525795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1525795 -404.15967 -404.15967 203.33291 -469.2156 74.232013 1004.9823 -404.15967 0 1525800 -404.16147 -404.16147 31.855609 -106.37293 184.1165 17.823251 -404.16147 0 1525900 -404.16231 -404.16231 3.5454061 -14.668478 5.7944195 19.510277 -404.16231 0 1526000 -404.16233 -404.16233 -3.9764144 -8.7729767 -3.7037238 0.54745734 -404.16233 0 1526100 -404.16233 -404.16233 3.0268938 3.2603619 -1.5327293 7.353049 -404.16233 0 1526200 -404.16233 -404.16233 -0.54911564 -1.2609972 -0.76476362 0.37841394 -404.16233 0 1526300 -404.16233 -404.16233 0.38197293 -0.035372237 1.7564108 -0.57511981 -404.16233 0 1526400 -404.16233 -404.16233 0.13257365 0.28951334 0.050885881 0.057321728 -404.16233 0 1526500 -404.16233 -404.16233 -0.0026871455 -0.018412617 -0.018326731 0.028677911 -404.16233 0 1526600 -404.16233 -404.16233 0.0044653313 -0.011208576 -0.011440164 0.036044734 -404.16233 0 1526637 -404.16233 -404.16233 -0.032903126 -0.030699617 -0.031269439 -0.03674032 -404.16233 0 Loop time of 17.7754 on 1 procs for 842 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.159674521 -404.162332478 -404.162332478 Force two-norm initial, final = 0.988354 4.97837e-05 Force max component initial, final = 0.859077 3.14032e-05 Final line search alpha, max atom move = 1 3.14032e-05 Iterations, force evaluations = 842 1684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.281 | 15.281 | 15.281 | 0.0 | 85.97 Neigh | 0.90936 | 0.90936 | 0.90936 | 0.0 | 5.12 Comm | 0.47523 | 0.47523 | 0.47523 | 0.0 | 2.67 Output | 0.00043797 | 0.00043797 | 0.00043797 | 0.0 | 0.00 Modify | 0.0019464 | 0.0019464 | 0.0019464 | 0.0 | 0.01 Other | | 1.108 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43214 ave 43214 max 43214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43214 Ave neighs/atom = 372.534 Neighbor list builds = 114 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1526637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1526637 -404.08016 -404.08016 164.08991 -378.1669 58.885165 811.55146 -404.08016 0 1526700 -404.08182 -404.08182 -18.112946 -6.0415994 -58.093411 9.7961736 -404.08182 0 1526800 -404.08186 -404.08186 -7.1157238 -6.9861426 -4.5206785 -9.8403503 -404.08186 0 1526900 -404.08187 -404.08187 0.93285489 4.6099587 0.13534898 -1.946743 -404.08187 0 1527000 -404.08187 -404.08187 -0.29307847 -0.75180094 0.14343168 -0.27086616 -404.08187 0 1527100 -404.08187 -404.08187 0.00027934361 -0.033397213 -0.075159209 0.10939445 -404.08187 0 1527200 -404.08187 -404.08187 0.0068619856 0.014489284 0.0083871004 -0.0022904272 -404.08187 0 1527248 -404.08187 -404.08187 0.084124036 0.10316701 0.069751667 0.079453435 -404.08187 0 Loop time of 13.1121 on 1 procs for 611 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.080158785 -404.081867974 -404.081867974 Force two-norm initial, final = 0.79737 0.000130746 Force max component initial, final = 0.69387 8.82344e-05 Final line search alpha, max atom move = 1 8.82344e-05 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.12 | 11.12 | 11.12 | 0.0 | 84.81 Neigh | 0.72855 | 0.72855 | 0.72855 | 0.0 | 5.56 Comm | 0.3775 | 0.3775 | 0.3775 | 0.0 | 2.88 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.00 Modify | 0.0013657 | 0.0013657 | 0.0013657 | 0.0 | 0.01 Other | | 0.884 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 88 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1527248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1527248 -404.02307 -404.02307 119.20127 -272.3195 43.718989 586.20432 -404.02307 0 1527300 -404.02393 -404.02393 -19.150571 -12.211509 -22.696589 -22.543614 -404.02393 0 1527400 -404.02396 -404.02396 -1.0888332 -3.5427234 0.0010152034 0.2752086 -404.02396 0 1527500 -404.02396 -404.02396 0.23471227 1.4394776 1.8623862 -2.597727 -404.02396 0 1527600 -404.02396 -404.02396 0.58213342 0.50442633 -0.046063258 1.2880372 -404.02396 0 1527700 -404.02396 -404.02396 0.15408634 -0.42390529 -0.40034758 1.2865119 -404.02396 0 1527800 -404.02396 -404.02396 -0.0023151223 0.011349255 -0.013405773 -0.0048888496 -404.02396 0 1527900 -404.02396 -404.02396 0.00036769645 -0.00072932872 0.0045142923 -0.0026818742 -404.02396 0 1528000 -404.02396 -404.02396 -8.9069046e-06 -4.8745903e-06 -4.8983182e-06 -1.6947805e-05 -404.02396 0 1528100 -404.02396 -404.02396 -5.4377682e-08 -4.1580965e-08 -7.957695e-08 -4.1975131e-08 -404.02396 0 1528170 -404.02396 -404.02396 2.9310724e-09 1.7986984e-09 2.3275062e-09 4.6670125e-09 -404.02396 0 Loop time of 19.0374 on 1 procs for 922 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.023068841 -404.023958429 -404.023958429 Force two-norm initial, final = 0.57564 7.99643e-12 Force max component initial, final = 0.501281 3.99069e-12 Final line search alpha, max atom move = 1 3.99069e-12 Iterations, force evaluations = 922 1844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.763 | 16.763 | 16.763 | 0.0 | 88.05 Neigh | 0.65019 | 0.65019 | 0.65019 | 0.0 | 3.42 Comm | 0.49407 | 0.49407 | 0.49407 | 0.0 | 2.60 Output | 0.00046921 | 0.00046921 | 0.00046921 | 0.0 | 0.00 Modify | 0.0021398 | 0.0021398 | 0.0021398 | 0.0 | 0.01 Other | | 1.127 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1528170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1528170 -403.98986 -403.98986 83.316725 -147.89461 37.934229 359.91055 -403.98986 0 1528200 -403.99016 -403.99016 1.7744064 -7.8884751 -1.0399845 14.251679 -403.99016 0 1528300 -403.99018 -403.99018 -3.7910737 2.5081851 -8.2048381 -5.6765679 -403.99018 0 1528400 -403.99018 -403.99018 0.53022174 0.33223582 -0.31939225 1.5778216 -403.99018 0 1528500 -403.99018 -403.99018 -0.26750902 -0.14035949 0.16274835 -0.82491591 -403.99018 0 1528600 -403.99018 -403.99018 -0.045738421 0.10134588 -0.3601534 0.12159225 -403.99018 0 1528700 -403.99018 -403.99018 0.026334699 -0.063446536 0.017618519 0.12483211 -403.99018 0 1528800 -403.99018 -403.99018 0.0044139331 0.0070672383 0.00087416464 0.0053003964 -403.99018 0 1528900 -403.99018 -403.99018 0.00081271098 -0.038682049 0.037707338 0.0034128438 -403.99018 0 1529000 -403.99018 -403.99018 8.4805103e-08 -2.6137317e-06 3.0544311e-06 -1.8628411e-07 -403.99018 0 1529100 -403.99018 -403.99018 3.5182486e-09 -5.1208024e-08 4.6041958e-09 5.7158574e-08 -403.99018 0 1529169 -403.99018 -403.99018 -3.1150566e-09 -6.1155649e-09 -4.3071818e-09 1.077577e-09 -403.99018 0 Loop time of 20.3617 on 1 procs for 999 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.98986085 -403.990180252 -403.990180252 Force two-norm initial, final = 0.346878 9.90233e-12 Force max component initial, final = 0.307805 5.23089e-12 Final line search alpha, max atom move = 1 5.23089e-12 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.238 | 18.238 | 18.238 | 0.0 | 89.57 Neigh | 0.24739 | 0.24739 | 0.24739 | 0.0 | 1.21 Comm | 0.4932 | 0.4932 | 0.4932 | 0.0 | 2.42 Output | 0.00050783 | 0.00050783 | 0.00050783 | 0.0 | 0.00 Modify | 0.018613 | 0.018613 | 0.018613 | 0.0 | 0.09 Other | | 1.364 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 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 : 1529169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1529169 -403.98139 -403.98139 33.535056 -33.920684 26.584311 107.94154 -403.98139 0 1529200 -403.98142 -403.98142 -4.0580875 7.2625084 -22.815759 3.3789882 -403.98142 0 1529300 -403.98142 -403.98142 0.35113591 -0.32586048 0.20279368 1.1764745 -403.98142 0 1529400 -403.98142 -403.98142 0.024019121 -0.39670628 -0.27975843 0.74852207 -403.98142 0 1529500 -403.98142 -403.98142 -0.40283437 -0.53845486 -0.42883122 -0.24121702 -403.98142 0 1529600 -403.98142 -403.98142 -0.0072706815 0.039562657 0.049294329 -0.11066903 -403.98142 0 1529700 -403.98142 -403.98142 0.0099375396 0.0070879701 0.0077331398 0.014991509 -403.98142 0 1529800 -403.98142 -403.98142 0.0018260067 -0.0019454487 -0.010300503 0.017723971 -403.98142 0 1529900 -403.98142 -403.98142 0.00013906948 -0.0032746591 0.0035993381 9.2529519e-05 -403.98142 0 1530000 -403.98142 -403.98142 -6.4882547e-07 -7.5208479e-07 -4.6331829e-07 -7.3107334e-07 -403.98142 0 1530100 -403.98142 -403.98142 5.3976794e-09 2.1930854e-08 -1.2924622e-08 7.1868067e-09 -403.98142 0 1530200 -403.98142 -403.98142 4.2753058e-09 9.8173332e-09 -6.4451934e-09 9.4537778e-09 -403.98142 0 1530300 -403.98142 -403.98142 7.2052407e-11 -1.4964618e-09 8.1033304e-11 1.6315857e-09 -403.98142 0 1530332 -403.98142 -403.98142 4.1154502e-09 7.7929103e-09 -3.5980255e-10 4.9132427e-09 -403.98142 0 Loop time of 23.3776 on 1 procs for 1163 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.981387539 -403.981422955 -403.981422955 Force two-norm initial, final = 0.103874 8.02544e-12 Force max component initial, final = 0.0923216 6.66551e-12 Final line search alpha, max atom move = 1 6.66551e-12 Iterations, force evaluations = 1163 2326 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.402 | 21.402 | 21.402 | 0.0 | 91.55 Neigh | 0.10412 | 0.10412 | 0.10412 | 0.0 | 0.45 Comm | 0.60092 | 0.60092 | 0.60092 | 0.0 | 2.57 Output | 0.00056529 | 0.00056529 | 0.00056529 | 0.0 | 0.00 Modify | 0.018932 | 0.018932 | 0.018932 | 0.0 | 0.08 Other | | 1.252 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43276 ave 43276 max 43276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43276 Ave neighs/atom = 373.069 Neighbor list builds = 16 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1530332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1530332 -403.99774 -403.99774 -25.167334 80.59729 -8.3765447 -147.72275 -403.99774 0 1530400 -403.99782 -403.99782 -8.7831973 -10.464019 -18.963852 3.0782791 -403.99782 0 1530500 -403.99783 -403.99783 -1.0358972 -4.8985107 1.346616 0.4442032 -403.99783 0 1530600 -403.99783 -403.99783 0.32179887 0.39364619 0.35336949 0.21838094 -403.99783 0 1530700 -403.99783 -403.99783 0.093538176 0.080645867 0.11499361 0.084975055 -403.99783 0 1530800 -403.99783 -403.99783 -0.15528273 -0.17601399 0.17940263 -0.46923682 -403.99783 0 1530900 -403.99783 -403.99783 -0.025417818 -0.02569528 -0.024054227 -0.026503947 -403.99783 0 1531000 -403.99783 -403.99783 -0.024700747 -0.025401167 -0.025998536 -0.022702538 -403.99783 0 1531007 -403.99783 -403.99783 0.018291698 0.01817492 0.018166598 0.018533576 -403.99783 0 Loop time of 13.757 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 = -403.997744214 -403.997828628 -403.997828628 Force two-norm initial, final = 0.151932 3.87414e-05 Force max component initial, final = 0.12635 1.58523e-05 Final line search alpha, max atom move = 1 1.58523e-05 Iterations, force evaluations = 675 1350 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.057 | 12.057 | 12.057 | 0.0 | 87.64 Neigh | 0.40818 | 0.40818 | 0.40818 | 0.0 | 2.97 Comm | 0.41674 | 0.41674 | 0.41674 | 0.0 | 3.03 Output | 0.00035477 | 0.00035477 | 0.00035477 | 0.0 | 0.00 Modify | 0.0015268 | 0.0015268 | 0.0015268 | 0.0 | 0.01 Other | | 0.8734 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43292 ave 43292 max 43292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43292 Ave neighs/atom = 373.207 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 : 1531007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531007 -404.03866 -404.03866 -64.516661 211.50658 -23.723907 -381.33265 -404.03866 0 1531100 -404.03909 -404.03909 2.7238391 11.887596 0.47907772 -4.1951564 -404.03909 0 1531200 -404.03909 -404.03909 -1.3388245 -1.4759789 -0.91562246 -1.6248721 -404.03909 0 1531300 -404.0391 -404.0391 -0.54339886 -0.042760149 0.17985392 -1.7672904 -404.0391 0 1531400 -404.0391 -404.0391 -1.429478 -1.6024864 -1.4345115 -1.2514362 -404.0391 0 1531500 -404.0391 -404.0391 -0.46854612 -1.5827014 -0.66279617 0.83985918 -404.0391 0 1531600 -404.0391 -404.0391 -0.04949874 -0.074188842 -0.013611244 -0.060696133 -404.0391 0 1531700 -404.0391 -404.0391 0.0072534202 0.0061003236 -0.0015131482 0.017173085 -404.0391 0 1531760 -404.0391 -404.0391 -0.011784265 0.0077636876 -0.017467204 -0.025649279 -404.0391 0 Loop time of 15.7273 on 1 procs for 753 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.038664339 -404.039098983 -404.039098983 Force two-norm initial, final = 0.389195 2.74918e-05 Force max component initial, final = 0.326152 2.19386e-05 Final line search alpha, max atom move = 1 2.19386e-05 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.521 | 13.521 | 13.521 | 0.0 | 85.97 Neigh | 0.71203 | 0.71203 | 0.71203 | 0.0 | 4.53 Comm | 0.39542 | 0.39542 | 0.39542 | 0.0 | 2.51 Output | 0.00033188 | 0.00033188 | 0.00033188 | 0.0 | 0.00 Modify | 0.00174 | 0.00174 | 0.00174 | 0.0 | 0.01 Other | | 1.097 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43308 ave 43308 max 43308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43308 Ave neighs/atom = 373.345 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 : 1531760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1531760 -404.10306 -404.10306 -119.37708 315.96138 -39.58453 -634.5081 -404.10306 0 1531800 -404.10408 -404.10408 -4.9750852 -37.905353 43.234262 -20.254164 -404.10408 0 1531900 -404.10415 -404.10415 5.8420233 0.49112845 8.0835852 8.9513564 -404.10415 0 1532000 -404.10415 -404.10415 4.5758587 -1.0952454 2.3421465 12.480675 -404.10415 0 1532100 -404.10415 -404.10415 -0.35337005 -0.3952183 -0.3001182 -0.36477366 -404.10415 0 1532200 -404.10415 -404.10415 0.45034232 0.25253422 0.32103039 0.77746236 -404.10415 0 1532300 -404.10415 -404.10415 0.22254458 -0.0061593172 -0.023318659 0.69711172 -404.10415 0 1532400 -404.10415 -404.10415 0.21631478 0.015979444 -0.019640533 0.65260543 -404.10415 0 1532500 -404.10415 -404.10415 0.76650035 1.1226002 0.6987538 0.47814708 -404.10415 0 1532600 -404.10415 -404.10415 0.46396198 -0.48962791 1.8134574 0.068056476 -404.10415 0 1532700 -404.10415 -404.10415 -0.020122796 0.54693076 -0.44141457 -0.16588458 -404.10415 0 1532800 -404.10415 -404.10415 0.16534529 0.40237189 0.011190114 0.082473879 -404.10415 0 1532900 -404.10415 -404.10415 -0.13680586 -0.19769271 -0.17256982 -0.040155064 -404.10415 0 1532925 -404.10415 -404.10415 0.074017231 0.10209989 0.032428797 0.087523002 -404.10415 0 Loop time of 24.1363 on 1 procs for 1165 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.103061048 -404.104154505 -404.104154505 Force two-norm initial, final = 0.630568 0.000150088 Force max component initial, final = 0.542653 8.72983e-05 Final line search alpha, max atom move = 1 8.72983e-05 Iterations, force evaluations = 1165 2330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.372 | 21.372 | 21.372 | 0.0 | 88.55 Neigh | 0.74329 | 0.74329 | 0.74329 | 0.0 | 3.08 Comm | 0.60907 | 0.60907 | 0.60907 | 0.0 | 2.52 Output | 0.00055027 | 0.00055027 | 0.00055027 | 0.0 | 0.00 Modify | 0.0026152 | 0.0026152 | 0.0026152 | 0.0 | 0.01 Other | | 1.409 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43320 ave 43320 max 43320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43320 Ave neighs/atom = 373.448 Neighbor list builds = 82 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1532925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1532925 -404.18909 -404.18909 -178.50037 384.64399 -65.524492 -854.62061 -404.18909 0 1533000 -404.19103 -404.19103 9.5609348 3.2292219 -6.2627454 31.716328 -404.19103 0 1533100 -404.19106 -404.19106 -0.51822767 -5.0331127 0.86243552 2.6159942 -404.19106 0 1533200 -404.19107 -404.19107 -0.99746097 -0.92099181 -1.2477152 -0.82367587 -404.19107 0 1533300 -404.19107 -404.19107 0.21513564 0.23586357 -0.16867969 0.57822303 -404.19107 0 1533400 -404.19107 -404.19107 -0.1231032 0.0093959655 0.073996504 -0.45270208 -404.19107 0 1533500 -404.19107 -404.19107 -0.14821544 0.042682419 -0.013211266 -0.47411747 -404.19107 0 1533600 -404.19107 -404.19107 -0.13063122 0.0093219118 -0.01031689 -0.39089868 -404.19107 0 1533700 -404.19107 -404.19107 -0.036627341 -0.03455197 -0.039051538 -0.036278514 -404.19107 0 1533792 -404.19107 -404.19107 -0.034077321 -0.049761347 -0.014255744 -0.038214872 -404.19107 0 Loop time of 18.4785 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 = -404.189089909 -404.191065794 -404.191065794 Force two-norm initial, final = 0.834636 5.74695e-05 Force max component initial, final = 0.730815 4.2537e-05 Final line search alpha, max atom move = 1 4.2537e-05 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.852 | 15.852 | 15.852 | 0.0 | 85.78 Neigh | 0.87851 | 0.87851 | 0.87851 | 0.0 | 4.75 Comm | 0.49895 | 0.49895 | 0.49895 | 0.0 | 2.70 Output | 0.020881 | 0.020881 | 0.020881 | 0.0 | 0.11 Modify | 0.022473 | 0.022473 | 0.022473 | 0.0 | 0.12 Other | | 1.206 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43328 ave 43328 max 43328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43328 Ave neighs/atom = 373.517 Neighbor list builds = 114 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 : 1533792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1533792 -404.29427 -404.29427 -220.05085 453.4597 -85.388733 -1028.2235 -404.29427 0 1533800 -404.29622 -404.29622 5.6693881 9.4970694 114.40589 -106.8948 -404.29622 0 1533900 -404.29714 -404.29714 6.2162946 -1.2215242 2.5723872 17.298021 -404.29714 0 1534000 -404.29717 -404.29717 -0.45298565 2.8329466 3.4376366 -7.6295401 -404.29717 0 1534100 -404.29717 -404.29717 0.16902619 1.7944909 0.78704187 -2.0744542 -404.29717 0 1534200 -404.29717 -404.29717 0.42900994 0.33965076 0.89858085 0.048798201 -404.29717 0 1534300 -404.29717 -404.29717 0.11435409 0.21314718 0.20300795 -0.073092873 -404.29717 0 1534400 -404.29717 -404.29717 -0.23515929 -0.02975294 -0.01399194 -0.661733 -404.29717 0 1534500 -404.29717 -404.29717 -0.00063145986 -0.021651893 -0.022040817 0.041798331 -404.29717 0 1534600 -404.29717 -404.29717 -0.063260774 0.032645046 0.042888993 -0.26531636 -404.29717 0 1534700 -404.29717 -404.29717 0.062908058 0.070909433 0.071013771 0.046800969 -404.29717 0 1534750 -404.29717 -404.29717 -0.030653394 -0.035214392 -0.035270873 -0.021474918 -404.29717 0 Loop time of 20.3526 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 = -404.294265708 -404.297170366 -404.297170366 Force two-norm initial, final = 1.00159 4.92244e-05 Force max component initial, final = 0.87909 3.01517e-05 Final line search alpha, max atom move = 1 3.01517e-05 Iterations, force evaluations = 958 1916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.393 | 17.393 | 17.393 | 0.0 | 85.46 Neigh | 0.91014 | 0.91014 | 0.91014 | 0.0 | 4.47 Comm | 0.74323 | 0.74323 | 0.74323 | 0.0 | 3.65 Output | 0.00050855 | 0.00050855 | 0.00050855 | 0.0 | 0.00 Modify | 0.0021684 | 0.0021684 | 0.0021684 | 0.0 | 0.01 Other | | 1.304 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43348 ave 43348 max 43348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43348 Ave neighs/atom = 373.69 Neighbor list builds = 116 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 : 1534750 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1534750 -404.41455 -404.41455 -237.34299 514.20711 -70.752118 -1155.484 -404.41455 0 1534800 -404.41808 -404.41808 -11.005475 49.632495 -96.360795 13.711874 -404.41808 0 1534900 -404.41828 -404.41828 -7.7315045 -4.8378373 -7.7037793 -10.652897 -404.41828 0 1535000 -404.41829 -404.41829 -6.1270809 -6.0895511 -8.3303069 -3.9613848 -404.41829 0 1535100 -404.41829 -404.41829 3.8572588 2.2989764 2.6179433 6.6548566 -404.41829 0 1535200 -404.41829 -404.41829 1.6049158 1.6971777 1.915262 1.2023078 -404.41829 0 1535300 -404.41829 -404.41829 -0.65675628 -1.2337142 -1.3290822 0.59252756 -404.41829 0 1535400 -404.41829 -404.41829 -0.040072399 -0.35100559 -0.28944397 0.52023236 -404.41829 0 1535500 -404.41829 -404.41829 0.23032009 0.18858142 0.22217877 0.28020009 -404.41829 0 1535600 -404.41829 -404.41829 -0.026587825 -0.13551734 -0.16311138 0.21886525 -404.41829 0 1535700 -404.41829 -404.41829 0.04516364 0.070452924 0.071118687 -0.0060806903 -404.41829 0 1535800 -404.41829 -404.41829 0.023494258 0.016912203 -0.025837783 0.079408352 -404.41829 0 1535900 -404.41829 -404.41829 -0.008570727 -0.021635025 0.0031358518 -0.0072130081 -404.41829 0 1535940 -404.41829 -404.41829 0.001879758 0.0052161492 0.0071033734 -0.0066802487 -404.41829 0 Loop time of 25.4682 on 1 procs for 1190 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.41455305 -404.418292907 -404.418292907 Force two-norm initial, final = 1.12592 9.53452e-06 Force max component initial, final = 0.987675 6.07097e-06 Final line search alpha, max atom move = 1 6.07097e-06 Iterations, force evaluations = 1190 2380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.977 | 21.977 | 21.977 | 0.0 | 86.29 Neigh | 1.3204 | 1.3204 | 1.3204 | 0.0 | 5.18 Comm | 0.67283 | 0.67283 | 0.67283 | 0.0 | 2.64 Output | 0.00061369 | 0.00061369 | 0.00061369 | 0.0 | 0.00 Modify | 0.0026999 | 0.0026999 | 0.0026999 | 0.0 | 0.01 Other | | 1.495 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43392 ave 43392 max 43392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43392 Ave neighs/atom = 374.069 Neighbor list builds = 176 Dangerous builds = 112 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1535940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1535940 -404.54436 -404.54436 -230.63261 566.49565 -56.31916 -1202.0743 -404.54436 0 1536000 -404.54842 -404.54842 19.302105 -1.4197765 44.926171 14.399921 -404.54842 0 1536100 -404.54862 -404.54862 5.4696679 9.0643516 10.949651 -3.604999 -404.54862 0 1536200 -404.54863 -404.54863 -1.4475836 -3.9482605 0.75654558 -1.151036 -404.54863 0 1536300 -404.54863 -404.54863 2.6434581 1.4826937 2.6568092 3.7908714 -404.54863 0 1536400 -404.54863 -404.54863 -0.030477979 -0.91117245 2.2129075 -1.393169 -404.54863 0 1536500 -404.54863 -404.54863 0.27181802 1.1824208 3.4187021 -3.7856689 -404.54863 0 1536600 -404.54863 -404.54863 0.036872652 0.30717023 0.026596237 -0.22314851 -404.54863 0 1536700 -404.54863 -404.54863 -0.0060488482 0.035267206 -0.1046668 0.051253052 -404.54863 0 1536800 -404.54863 -404.54863 -0.001119477 -0.0067801981 -0.003164991 0.006586758 -404.54863 0 1536900 -404.54863 -404.54863 -6.9380887e-07 -3.1313899e-06 2.0816295e-06 -1.0316662e-06 -404.54863 0 1536970 -404.54863 -404.54863 -1.4355117e-08 4.2075428e-08 -5.2109861e-08 -3.3030917e-08 -404.54863 0 Loop time of 21.8125 on 1 procs for 1030 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.544360532 -404.548634941 -404.548634941 Force two-norm initial, final = 1.18345 1.17512e-10 Force max component initial, final = 1.02727 4.45261e-11 Final line search alpha, max atom move = 1 4.45261e-11 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.549 | 18.549 | 18.549 | 0.0 | 85.04 Neigh | 1.1545 | 1.1545 | 1.1545 | 0.0 | 5.29 Comm | 0.63884 | 0.63884 | 0.63884 | 0.0 | 2.93 Output | 0.00046682 | 0.00046682 | 0.00046682 | 0.0 | 0.00 Modify | 0.022747 | 0.022747 | 0.022747 | 0.0 | 0.10 Other | | 1.447 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7236 ave 7236 max 7236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43416 ave 43416 max 43416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43416 Ave neighs/atom = 374.276 Neighbor list builds = 130 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1536970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1536970 -404.67707 -404.67707 -252.20614 521.16339 -57.234274 -1220.5475 -404.67707 0 1537000 -404.68097 -404.68097 -30.767562 38.01868 -24.119758 -106.20161 -404.68097 0 1537100 -404.68153 -404.68153 0.12814797 5.7429337 7.6519759 -13.010466 -404.68153 0 1537200 -404.68154 -404.68154 -3.573827 -2.4868469 -6.2533702 -1.981264 -404.68154 0 1537300 -404.68154 -404.68154 -0.045631317 0.32957949 -1.5826436 1.1161701 -404.68154 0 1537400 -404.68154 -404.68154 0.85959075 0.44291465 0.78967324 1.3461843 -404.68154 0 1537500 -404.68154 -404.68154 -0.15940337 0.011171535 0.011778061 -0.5011597 -404.68154 0 1537600 -404.68154 -404.68154 -0.019368827 -0.034222142 -0.012970247 -0.010914091 -404.68154 0 1537700 -404.68154 -404.68154 0.0052029906 0.0057509348 0.0084438113 0.0014142257 -404.68154 0 1537800 -404.68154 -404.68154 1.7005514e-05 0.00016568581 -0.00012900176 1.4332495e-05 -404.68154 0 1537900 -404.68154 -404.68154 1.8081229e-07 2.3842593e-07 1.7545634e-07 1.2855461e-07 -404.68154 0 1537986 -404.68154 -404.68154 -2.9507948e-08 -5.7258607e-08 1.0134013e-08 -4.1399249e-08 -404.68154 0 Loop time of 21.155 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 = -404.67707259 -404.681540335 -404.681540335 Force two-norm initial, final = 1.18337 6.96308e-11 Force max component initial, final = 1.04281 4.88959e-11 Final line search alpha, max atom move = 1 4.88959e-11 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.495 | 18.495 | 18.495 | 0.0 | 87.43 Neigh | 0.68537 | 0.68537 | 0.68537 | 0.0 | 3.24 Comm | 0.63657 | 0.63657 | 0.63657 | 0.0 | 3.01 Output | 0.0004797 | 0.0004797 | 0.0004797 | 0.0 | 0.00 Modify | 0.022714 | 0.022714 | 0.022714 | 0.0 | 0.11 Other | | 1.315 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43456 ave 43456 max 43456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43456 Ave neighs/atom = 374.621 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 : 1537986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1537986 -404.80446 -404.80446 -240.51837 483.08848 -38.192498 -1166.4511 -404.80446 0 1538000 -404.80754 -404.80754 221.71022 341.20526 173.78936 150.13604 -404.80754 0 1538100 -404.80853 -404.80853 5.6779571 36.704131 -8.6155418 -11.054718 -404.80853 0 1538200 -404.80856 -404.80856 5.9043121 6.8708508 6.3246632 4.5174223 -404.80856 0 1538300 -404.80856 -404.80856 4.3636242 2.7808118 2.8375525 7.4725084 -404.80856 0 1538400 -404.80856 -404.80856 2.1082097 1.5222551 1.8528498 2.9495242 -404.80856 0 1538500 -404.80856 -404.80856 -0.063660711 -0.026215797 -0.025317794 -0.13944854 -404.80856 0 1538600 -404.80856 -404.80856 -0.0024324203 0.0075523556 -0.0067368223 -0.0081127941 -404.80856 0 1538700 -404.80856 -404.80856 4.2723461e-07 9.7516684e-05 -9.4966048e-05 -1.268932e-06 -404.80856 0 1538800 -404.80856 -404.80856 1.7214651e-09 1.6139018e-09 6.3297633e-09 -2.7792698e-09 -404.80856 0 1538868 -404.80856 -404.80856 -3.1883635e-09 -9.0882331e-09 -9.7726374e-10 5.0040647e-10 -404.80856 0 Loop time of 18.8873 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 = -404.804464105 -404.808562973 -404.808562973 Force two-norm initial, final = 1.12504 1.10356e-11 Force max component initial, final = 0.996364 7.75929e-12 Final line search alpha, max atom move = 1 7.75929e-12 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.753 | 15.753 | 15.753 | 0.0 | 83.40 Neigh | 1.1396 | 1.1396 | 1.1396 | 0.0 | 6.03 Comm | 0.58246 | 0.58246 | 0.58246 | 0.0 | 3.08 Output | 0.00043488 | 0.00043488 | 0.00043488 | 0.0 | 0.00 Modify | 0.002039 | 0.002039 | 0.002039 | 0.0 | 0.01 Other | | 1.41 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43440 ave 43440 max 43440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43440 Ave neighs/atom = 374.483 Neighbor list builds = 128 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1538868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1538868 -404.91694 -404.91694 -205.79708 395.23425 -10.949038 -1001.6765 -404.91694 0 1538900 -404.91971 -404.91971 -76.251997 -132.92123 -109.0713 13.236535 -404.91971 0 1539000 -404.92006 -404.92006 -4.1489524 -11.521764 -5.70572 4.7806271 -404.92006 0 1539100 -404.92007 -404.92007 -0.62606282 -3.0165783 0.71167287 0.42671701 -404.92007 0 1539200 -404.92007 -404.92007 0.91291077 1.6468914 0.91648184 0.17535904 -404.92007 0 1539300 -404.92007 -404.92007 -0.012712272 -0.013746025 0.056461208 -0.080851999 -404.92007 0 1539400 -404.92007 -404.92007 0.0097020761 0.061517951 -0.056262304 0.023850582 -404.92007 0 1539500 -404.92007 -404.92007 -0.044936048 -0.057795254 -0.038668984 -0.038343906 -404.92007 0 1539563 -404.92007 -404.92007 0.00078658987 0.0026907357 0.00039987544 -0.00073084155 -404.92007 0 Loop time of 14.8363 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 = -404.916938348 -404.920071051 -404.920071051 Force two-norm initial, final = 0.961143 2.90844e-06 Force max component initial, final = 0.855437 2.29695e-06 Final line search alpha, max atom move = 1 2.29695e-06 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.001 | 13.001 | 13.001 | 0.0 | 87.63 Neigh | 0.7133 | 0.7133 | 0.7133 | 0.0 | 4.81 Comm | 0.32731 | 0.32731 | 0.32731 | 0.0 | 2.21 Output | 0.00036955 | 0.00036955 | 0.00036955 | 0.0 | 0.00 Modify | 0.0015876 | 0.0015876 | 0.0015876 | 0.0 | 0.01 Other | | 0.7929 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43404 ave 43404 max 43404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43404 Ave neighs/atom = 374.172 Neighbor list builds = 96 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1539563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1539563 -405.00449 -405.00449 -165.89167 248.79998 25.537226 -772.01222 -405.00449 0 1539600 -405.00617 -405.00617 -26.186186 -31.743955 9.1187535 -55.933358 -405.00617 0 1539700 -405.00637 -405.00637 -2.9938964 -0.29267424 -11.837902 3.1488873 -405.00637 0 1539800 -405.00639 -405.00639 4.0671979 2.5504327 7.3785578 2.2726031 -405.00639 0 1539900 -405.00639 -405.00639 4.1388478 3.8497927 4.5178215 4.0489291 -405.00639 0 1540000 -405.00639 -405.00639 -0.95522651 -2.2415304 -0.59378678 -0.030362362 -405.00639 0 1540100 -405.00639 -405.00639 0.12617205 0.059883519 0.31210808 0.00652454 -405.00639 0 1540200 -405.00639 -405.00639 0.052628232 0.15980879 0.16712803 -0.16905213 -405.00639 0 1540300 -405.00639 -405.00639 0.10858524 0.10936328 0.0640834 0.15230903 -405.00639 0 1540400 -405.00639 -405.00639 -0.0048654607 0.006187575 -0.0096182083 -0.011165749 -405.00639 0 1540500 -405.00639 -405.00639 -0.013398737 0.0043123791 -0.016318155 -0.028190435 -405.00639 0 1540600 -405.00639 -405.00639 -0.015431107 -0.0091906975 -0.01602775 -0.021074873 -405.00639 0 1540700 -405.00639 -405.00639 -8.7685468e-07 -1.0420942e-05 1.0435813e-05 -2.6454347e-06 -405.00639 0 1540800 -405.00639 -405.00639 -4.5388717e-08 7.3830444e-08 1.2494597e-07 -3.3494257e-07 -405.00639 0 1540895 -405.00639 -405.00639 -9.158099e-09 -2.1671914e-08 -2.1823765e-10 -5.5841456e-09 -405.00639 0 Loop time of 27.9984 on 1 procs for 1332 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.004493334 -405.006387067 -405.006387067 Force two-norm initial, final = 0.72626 2.15517e-11 Force max component initial, final = 0.659188 1.84991e-11 Final line search alpha, max atom move = 1 1.84991e-11 Iterations, force evaluations = 1332 2664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.519 | 24.519 | 24.519 | 0.0 | 87.57 Neigh | 1.0153 | 1.0153 | 1.0153 | 0.0 | 3.63 Comm | 0.56603 | 0.56603 | 0.56603 | 0.0 | 2.02 Output | 0.00062823 | 0.00062823 | 0.00062823 | 0.0 | 0.00 Modify | 0.0030556 | 0.0030556 | 0.0030556 | 0.0 | 0.01 Other | | 1.894 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43416 ave 43416 max 43416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43416 Ave neighs/atom = 374.276 Neighbor list builds = 130 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1540895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1540895 -405.05874 -405.05874 -98.888863 111.59207 65.319157 -473.57782 -405.05874 0 1540900 -405.05921 -405.05921 2.57051 10.849227 -59.17253 56.034833 -405.05921 0 1541000 -405.05947 -405.05947 20.55975 28.46353 23.935365 9.2803566 -405.05947 0 1541100 -405.05947 -405.05947 -5.8768195 -6.2172892 -7.4932138 -3.9199556 -405.05947 0 1541200 -405.05947 -405.05947 -2.1871221 -3.2964895 -3.632456 0.36757928 -405.05947 0 1541300 -405.05948 -405.05948 1.1933501 -0.11461889 2.6893499 1.0053194 -405.05948 0 1541400 -405.05948 -405.05948 0.20928799 0.24171254 0.09614173 0.29000971 -405.05948 0 1541500 -405.05948 -405.05948 0.12909017 0.11138932 0.075915515 0.19996569 -405.05948 0 1541600 -405.05948 -405.05948 0.049108729 -0.0023178084 0.043286595 0.1063574 -405.05948 0 1541700 -405.05948 -405.05948 0.0076168366 0.0019698053 0.024206424 -0.0033257195 -405.05948 0 1541800 -405.05948 -405.05948 0.0040778987 -0.0043295388 0.0024898582 0.014073377 -405.05948 0 1541900 -405.05948 -405.05948 0.006400035 0.006935219 0.0021173746 0.010147511 -405.05948 0 1542000 -405.05948 -405.05948 1.7991448e-06 -7.0223003e-05 -6.4036286e-06 8.2024066e-05 -405.05948 0 1542090 -405.05948 -405.05948 -2.2154039e-07 -1.808773e-07 -2.5839658e-07 -2.253473e-07 -405.05948 0 Loop time of 25.0848 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 = -405.058740781 -405.059475706 -405.059475706 Force two-norm initial, final = 0.440602 3.32088e-10 Force max component initial, final = 0.404312 2.20583e-10 Final line search alpha, max atom move = 1 2.20583e-10 Iterations, force evaluations = 1195 2390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.077 | 22.077 | 22.077 | 0.0 | 88.01 Neigh | 0.91522 | 0.91522 | 0.91522 | 0.0 | 3.65 Comm | 0.69112 | 0.69112 | 0.69112 | 0.0 | 2.76 Output | 0.0005815 | 0.0005815 | 0.0005815 | 0.0 | 0.00 Modify | 0.04358 | 0.04358 | 0.04358 | 0.0 | 0.17 Other | | 1.357 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 Neighbor list builds = 111 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 : 1542090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542090 -405.07495 -405.07495 -39.566599 -76.3625 110.39643 -152.73373 -405.07495 0 1542100 -405.07502 -405.07502 20.29298 30.315421 102.15016 -71.586636 -405.07502 0 1542200 -405.07504 -405.07504 -3.4158456 -3.169816 -8.218303 1.1405822 -405.07504 0 1542300 -405.07505 -405.07505 0.47544559 1.9948914 1.5334138 -2.1019684 -405.07505 0 1542400 -405.07505 -405.07505 0.084155265 -0.17016963 0.49147212 -0.068836697 -405.07505 0 1542500 -405.07505 -405.07505 0.30243895 1.6354859 0.15169334 -0.87986239 -405.07505 0 1542600 -405.07505 -405.07505 -0.068114553 -0.21797855 -0.11891714 0.13255203 -405.07505 0 1542700 -405.07505 -405.07505 0.010246263 -0.0077099293 0.00071966307 0.037729055 -405.07505 0 1542728 -405.07505 -405.07505 -0.00020216431 -0.0023969916 -0.003451489 0.0052419877 -405.07505 0 Loop time of 13.1352 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 = -405.074950242 -405.075046222 -405.075046222 Force two-norm initial, final = 0.180059 6.98816e-06 Force max component initial, final = 0.130384 4.47502e-06 Final line search alpha, max atom move = 1 4.47502e-06 Iterations, force evaluations = 638 1276 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.775 | 11.775 | 11.775 | 0.0 | 89.64 Neigh | 0.21751 | 0.21751 | 0.21751 | 0.0 | 1.66 Comm | 0.31578 | 0.31578 | 0.31578 | 0.0 | 2.40 Output | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.00 Modify | 0.001493 | 0.001493 | 0.001493 | 0.0 | 0.01 Other | | 0.8253 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 Neighbor list builds = 33 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1542728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1542728 -405.05268 -405.05268 33.73898 -260.15523 167.9408 193.43137 -405.05268 0 1542800 -405.05286 -405.05286 1.7973087 2.7677709 2.9671662 -0.34301105 -405.05286 0 1542900 -405.05286 -405.05286 -1.9243945 -2.1372735 -5.6296077 1.9936978 -405.05286 0 1543000 -405.05286 -405.05286 -0.071997434 0.26541841 1.877742 -2.3591527 -405.05286 0 1543100 -405.05286 -405.05286 0.10481395 -2.1312596 0.54482325 1.9008782 -405.05286 0 1543200 -405.05286 -405.05286 0.015200951 -0.0019493858 -0.026793974 0.074346212 -405.05286 0 1543300 -405.05286 -405.05286 -0.020467962 -0.0088501141 -0.15685837 0.1043046 -405.05286 0 1543400 -405.05286 -405.05286 -0.0077229848 -0.020694648 -0.019251178 0.016776871 -405.05286 0 1543500 -405.05286 -405.05286 -2.9622082e-05 -3.2451934e-05 -4.4976037e-05 -1.1438275e-05 -405.05286 0 1543600 -405.05286 -405.05286 -2.1581018e-08 -3.8261243e-07 2.0200708e-07 1.1586229e-07 -405.05286 0 1543700 -405.05286 -405.05286 -2.5964544e-08 -2.4078486e-08 -1.8201708e-08 -3.5613439e-08 -405.05286 0 1543756 -405.05286 -405.05286 1.7449041e-10 -1.6013579e-10 -1.3348833e-09 2.0184903e-09 -405.05286 0 Loop time of 20.9853 on 1 procs for 1028 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.052678234 -405.052858978 -405.052858978 Force two-norm initial, final = 0.31822 4.16581e-12 Force max component initial, final = 0.22208 1.723e-12 Final line search alpha, max atom move = 1 1.723e-12 Iterations, force evaluations = 1028 2056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.246 | 19.246 | 19.246 | 0.0 | 91.71 Neigh | 0.27863 | 0.27863 | 0.27863 | 0.0 | 1.33 Comm | 0.47666 | 0.47666 | 0.47666 | 0.0 | 2.27 Output | 0.00050163 | 0.00050163 | 0.00050163 | 0.0 | 0.00 Modify | 0.0023465 | 0.0023465 | 0.0023465 | 0.0 | 0.01 Other | | 0.9809 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 Neighbor list builds = 24 Dangerous builds = 12 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1543756 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1543756 -404.9964 -404.9964 106.25174 -390.88786 208.39879 501.24428 -404.9964 0 1543800 -404.99724 -404.99724 1.3750702 -56.393322 17.361687 43.156847 -404.99724 0 1543900 -404.99729 -404.99729 1.7765432 1.9128591 -0.5747891 3.9915596 -404.99729 0 1544000 -404.99729 -404.99729 -1.5960741 -0.79536626 -4.9295886 0.93673252 -404.99729 0 1544100 -404.99729 -404.99729 -0.25211154 0.066151362 -0.20755878 -0.61492719 -404.99729 0 1544200 -404.99729 -404.99729 0.19190451 0.29461999 0.26107606 0.020017476 -404.99729 0 1544300 -404.99729 -404.99729 -0.03192015 -0.23273089 0.029849637 0.10712081 -404.99729 0 1544400 -404.99729 -404.99729 0.022140128 0.045347475 0.025944944 -0.0048720347 -404.99729 0 1544500 -404.99729 -404.99729 -0.0044226984 -0.0036385471 -0.0055587428 -0.0040708053 -404.99729 0 1544600 -404.99729 -404.99729 2.1746191e-06 2.7377619e-06 1.7214472e-06 2.0646482e-06 -404.99729 0 1544700 -404.99729 -404.99729 -1.4206916e-08 -2.5995757e-08 -1.4426676e-08 -2.198316e-09 -404.99729 0 1544800 -404.99729 -404.99729 3.1637968e-10 -1.8828026e-09 -1.0254451e-10 2.9344862e-09 -404.99729 0 1544805 -404.99729 -404.99729 -5.2997398e-09 -1.3371564e-08 -8.5068518e-09 5.9791966e-09 -404.99729 0 Loop time of 21.5835 on 1 procs for 1049 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.996400249 -404.997291264 -404.997291264 Force two-norm initial, final = 0.589913 1.45639e-11 Force max component initial, final = 0.427895 1.14184e-11 Final line search alpha, max atom move = 1 1.14184e-11 Iterations, force evaluations = 1049 2098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.253 | 19.253 | 19.253 | 0.0 | 89.20 Neigh | 0.28272 | 0.28272 | 0.28272 | 0.0 | 1.31 Comm | 0.51705 | 0.51705 | 0.51705 | 0.0 | 2.40 Output | 0.00052357 | 0.00052357 | 0.00052357 | 0.0 | 0.00 Modify | 0.022783 | 0.022783 | 0.022783 | 0.0 | 0.11 Other | | 1.508 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43399 ave 43399 max 43399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43399 Ave neighs/atom = 374.129 Neighbor list builds = 44 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1544805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1544805 -404.91407 -404.91407 159.76592 -519.18195 233.17786 765.30183 -404.91407 0 1544900 -404.91588 -404.91588 -9.7559136 -0.10034379 -17.358991 -11.808406 -404.91588 0 1545000 -404.9159 -404.9159 0.67488761 1.1542891 -1.7857102 2.6560839 -404.9159 0 1545100 -404.9159 -404.9159 -1.9817269 -3.4044385 -1.2504767 -1.2902655 -404.9159 0 1545200 -404.9159 -404.9159 0.55451706 2.2507418 0.20731336 -0.79450399 -404.9159 0 1545300 -404.9159 -404.9159 0.26828978 -0.19404464 0.48891723 0.50999676 -404.9159 0 1545400 -404.9159 -404.9159 -0.084395724 0.14532704 -0.51738037 0.11886616 -404.9159 0 1545500 -404.9159 -404.9159 -0.0030248574 -0.032166408 -0.080664086 0.10375592 -404.9159 0 1545600 -404.9159 -404.9159 -1.7686522e-05 -0.00013540295 -5.8582983e-05 0.00014092637 -404.9159 0 1545616 -404.9159 -404.9159 8.246487e-05 0.00016776365 7.2368992e-05 7.2619692e-06 -404.9159 0 Loop time of 17.5213 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 = -404.914069719 -404.915903574 -404.915903574 Force two-norm initial, final = 0.842483 8.80813e-07 Force max component initial, final = 0.653368 1.8306e-07 Final line search alpha, max atom move = 1 1.8306e-07 Iterations, force evaluations = 811 1622 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.911 | 14.911 | 14.911 | 0.0 | 85.10 Neigh | 1.0511 | 1.0511 | 1.0511 | 0.0 | 6.00 Comm | 0.36887 | 0.36887 | 0.36887 | 0.0 | 2.11 Output | 0.00037384 | 0.00037384 | 0.00037384 | 0.0 | 0.00 Modify | 0.042648 | 0.042648 | 0.042648 | 0.0 | 0.24 Other | | 1.147 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43403 ave 43403 max 43403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43403 Ave neighs/atom = 374.164 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 : 1545616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1545616 -404.81544 -404.81544 199.22413 -580.01639 250.6179 927.07088 -404.81544 0 1545700 -404.818 -404.818 -9.3140616 -25.805495 -1.7957324 -0.34095786 -404.818 0 1545800 -404.81804 -404.81804 -1.1560937 -0.040635022 0.028092533 -3.4557386 -404.81804 0 1545900 -404.81804 -404.81804 0.82923695 -0.0060755901 -0.026882295 2.5206687 -404.81804 0 1546000 -404.81805 -404.81805 -0.39991611 -0.95313035 -0.70139549 0.45477752 -404.81805 0 1546100 -404.81805 -404.81805 0.26288798 0.68508864 0.1346279 -0.031052603 -404.81805 0 1546200 -404.81805 -404.81805 -0.048748097 -0.12799007 0.019077261 -0.037331478 -404.81805 0 1546300 -404.81805 -404.81805 0.1803106 0.15005736 0.10044215 0.29043229 -404.81805 0 1546350 -404.81805 -404.81805 -0.01338959 -0.019972305 -0.0062716215 -0.013924845 -404.81805 0 Loop time of 15.8046 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 = -404.815439843 -404.818045245 -404.818045245 Force two-norm initial, final = 0.992872 3.01841e-05 Force max component initial, final = 0.791578 1.70613e-05 Final line search alpha, max atom move = 1 1.70613e-05 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.223 | 13.223 | 13.223 | 0.0 | 83.67 Neigh | 0.99719 | 0.99719 | 0.99719 | 0.0 | 6.31 Comm | 0.38482 | 0.38482 | 0.38482 | 0.0 | 2.43 Output | 0.00033474 | 0.00033474 | 0.00033474 | 0.0 | 0.00 Modify | 0.0016699 | 0.0016699 | 0.0016699 | 0.0 | 0.01 Other | | 1.197 | | | 7.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43390 ave 43390 max 43390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43390 Ave neighs/atom = 374.052 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 : 1546350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1546350 -404.71014 -404.71014 205.60862 -630.8658 235.55839 1012.1333 -404.71014 0 1546400 -404.71298 -404.71298 17.070501 81.463667 -21.914864 -8.3373013 -404.71298 0 1546500 -404.71311 -404.71311 -3.4822887 -7.6544041 -3.0568781 0.26441596 -404.71311 0 1546600 -404.71311 -404.71311 -0.9995423 0.52409834 -0.99799655 -2.5247287 -404.71311 0 1546700 -404.71311 -404.71311 -0.94000136 1.0414733 -3.3956712 -0.46580618 -404.71311 0 1546800 -404.71311 -404.71311 -0.13906316 -1.3154066 -0.40257243 1.3007896 -404.71311 0 1546900 -404.71311 -404.71311 -0.10290137 -0.10932241 -0.31613992 0.11675823 -404.71311 0 1547000 -404.71311 -404.71311 0.013224301 0.013375755 0.021611053 0.0046860953 -404.71311 0 1547100 -404.71311 -404.71311 0.00096268741 -0.0090827103 -0.0020477153 0.014018488 -404.71311 0 1547200 -404.71311 -404.71311 6.9446153e-07 1.2569482e-06 2.0471328e-07 6.2172314e-07 -404.71311 0 1547260 -404.71311 -404.71311 1.1766823e-07 1.6453382e-07 1.0878391e-07 7.9686958e-08 -404.71311 0 Loop time of 19.2003 on 1 procs for 910 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.710136941 -404.713113668 -404.713113668 Force two-norm initial, final = 1.07527 1.99054e-10 Force max component initial, final = 0.864348 1.40579e-10 Final line search alpha, max atom move = 1 1.40579e-10 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.729 | 16.729 | 16.729 | 0.0 | 87.13 Neigh | 0.70075 | 0.70075 | 0.70075 | 0.0 | 3.65 Comm | 0.65517 | 0.65517 | 0.65517 | 0.0 | 3.41 Output | 0.00045729 | 0.00045729 | 0.00045729 | 0.0 | 0.00 Modify | 0.0021169 | 0.0021169 | 0.0021169 | 0.0 | 0.01 Other | | 1.113 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43370 ave 43370 max 43370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43370 Ave neighs/atom = 373.879 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 : 1547260 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1547260 -404.60679 -404.60679 195.1271 -618.94405 214.44317 989.88219 -404.60679 0 1547300 -404.60952 -404.60952 1.1581358 20.724818 -24.534957 7.2845463 -404.60952 0 1547400 -404.60962 -404.60962 -3.6595651 -5.9953125 -1.3425962 -3.6407867 -404.60962 0 1547500 -404.60963 -404.60963 -4.3282086 -5.6946695 -6.1142145 -1.1757419 -404.60963 0 1547600 -404.60963 -404.60963 -1.3314039 -1.6745429 -1.4675192 -0.85214974 -404.60963 0 1547700 -404.60963 -404.60963 -0.60645435 -1.0363326 -1.1698854 0.38685501 -404.60963 0 1547800 -404.60963 -404.60963 -0.45551045 -0.42749886 -1.240242 0.3012095 -404.60963 0 1547900 -404.60963 -404.60963 0.32351988 0.39921843 0.60336649 -0.032025282 -404.60963 0 1548000 -404.60963 -404.60963 0.013873711 -0.029196053 0.035949182 0.034868005 -404.60963 0 1548100 -404.60963 -404.60963 5.2949704e-06 -1.9581863e-05 2.4087774e-05 1.1379e-05 -404.60963 0 1548200 -404.60963 -404.60963 1.6408493e-07 -7.6887999e-07 -1.0701323e-06 2.3312671e-06 -404.60963 0 1548254 -404.60963 -404.60963 8.4188564e-08 8.4076939e-08 8.6980008e-08 8.1508744e-08 -404.60963 0 Loop time of 20.9808 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 = -404.60679372 -404.609626903 -404.609626903 Force two-norm initial, final = 1.05071 1.25322e-10 Force max component initial, final = 0.845496 7.42946e-11 Final line search alpha, max atom move = 1 7.42946e-11 Iterations, force evaluations = 994 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.871 | 17.871 | 17.871 | 0.0 | 85.18 Neigh | 0.87317 | 0.87317 | 0.87317 | 0.0 | 4.16 Comm | 0.5278 | 0.5278 | 0.5278 | 0.0 | 2.52 Output | 0.0004611 | 0.0004611 | 0.0004611 | 0.0 | 0.00 Modify | 0.043039 | 0.043039 | 0.043039 | 0.0 | 0.21 Other | | 1.665 | | | 7.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43362 ave 43362 max 43362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43362 Ave neighs/atom = 373.81 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 : 1548254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1548254 -404.51232 -404.51232 194.95852 -545.10314 196.60284 933.37587 -404.51232 0 1548300 -404.51463 -404.51463 -28.251556 -48.119519 -5.9228428 -30.712306 -404.51463 0 1548400 -404.51474 -404.51474 -9.4764168 -5.2161486 -13.719888 -9.4932136 -404.51474 0 1548500 -404.51474 -404.51474 0.54822031 -2.2376518 1.1227532 2.7595595 -404.51474 0 1548600 -404.51474 -404.51474 0.38886105 0.81712554 -1.0414507 1.3909083 -404.51474 0 1548700 -404.51474 -404.51474 -0.50230234 -0.22133431 0.14513821 -1.4307109 -404.51474 0 1548800 -404.51474 -404.51474 -0.08433715 -0.097618522 -0.097603576 -0.057789353 -404.51474 0 1548900 -404.51474 -404.51474 -0.019570812 0.045981221 -0.026350029 -0.078343628 -404.51474 0 1549000 -404.51474 -404.51474 -0.0024897614 -0.0050492699 -0.0052381804 0.0028181663 -404.51474 0 1549100 -404.51474 -404.51474 0.0010636426 0.0016573074 -3.8683051e-05 0.0015723036 -404.51474 0 1549200 -404.51474 -404.51474 4.6903912e-06 2.7187555e-05 1.6493056e-05 -2.9609437e-05 -404.51474 0 1549300 -404.51474 -404.51474 4.8221628e-07 5.8598593e-07 5.0764099e-07 3.5302192e-07 -404.51474 0 1549324 -404.51474 -404.51474 5.8764065e-09 1.1004083e-07 -6.6905024e-08 -2.5506585e-08 -404.51474 0 Loop time of 22.1697 on 1 procs for 1070 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.512316173 -404.514744764 -404.514744764 Force two-norm initial, final = 0.972262 1.1669e-10 Force max component initial, final = 0.797363 9.40563e-11 Final line search alpha, max atom move = 1 9.40563e-11 Iterations, force evaluations = 1070 2140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.056 | 19.056 | 19.056 | 0.0 | 85.95 Neigh | 0.84761 | 0.84761 | 0.84761 | 0.0 | 3.82 Comm | 0.79023 | 0.79023 | 0.79023 | 0.0 | 3.56 Output | 0.00054073 | 0.00054073 | 0.00054073 | 0.0 | 0.00 Modify | 0.0024943 | 0.0024943 | 0.0024943 | 0.0 | 0.01 Other | | 1.473 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 90 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1549324 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1549324 -404.43205 -404.43205 159.40205 -466.06724 159.40222 784.87118 -404.43205 0 1549400 -404.43373 -404.43373 1.4835738 -20.171999 16.341642 8.2810779 -404.43373 0 1549500 -404.43377 -404.43377 -0.36285498 -2.5459788 -3.789637 5.2470509 -404.43377 0 1549600 -404.43377 -404.43377 -1.1913377 -1.9070616 -1.2367563 -0.43019515 -404.43377 0 1549700 -404.43377 -404.43377 -0.46434192 -0.090071953 -0.182765 -1.1201888 -404.43377 0 1549800 -404.43377 -404.43377 -0.12095873 -0.11883691 -0.21791714 -0.026122151 -404.43377 0 1549900 -404.43377 -404.43377 -0.0081704639 0.0061626618 0.011928527 -0.04260258 -404.43377 0 1550000 -404.43377 -404.43377 -0.0040499567 -0.0076218755 -0.014806937 0.010278943 -404.43377 0 1550100 -404.43377 -404.43377 7.4817887e-06 1.2303586e-05 2.3871151e-06 7.7546654e-06 -404.43377 0 1550200 -404.43377 -404.43377 9.9568594e-10 -2.6753634e-09 -1.4069899e-08 1.973232e-08 -404.43377 0 1550300 -404.43377 -404.43377 -4.3351619e-09 -1.8260994e-09 -1.1880592e-09 -9.9913269e-09 -404.43377 0 1550316 -404.43377 -404.43377 -1.4831645e-08 -2.7314985e-08 -1.6689057e-08 -4.9089296e-10 -404.43377 0 Loop time of 20.6566 on 1 procs for 992 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.43205127 -404.433768443 -404.433768443 Force two-norm initial, final = 0.820611 2.77716e-11 Force max component initial, final = 0.670681 2.33488e-11 Final line search alpha, max atom move = 1 2.33488e-11 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.256 | 18.256 | 18.256 | 0.0 | 88.38 Neigh | 0.77072 | 0.77072 | 0.77072 | 0.0 | 3.73 Comm | 0.52645 | 0.52645 | 0.52645 | 0.0 | 2.55 Output | 0.00056577 | 0.00056577 | 0.00056577 | 0.0 | 0.00 Modify | 0.034793 | 0.034793 | 0.034793 | 0.0 | 0.17 Other | | 1.068 | | | 5.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43310 ave 43310 max 43310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43310 Ave neighs/atom = 373.362 Neighbor list builds = 88 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1550316 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1550316 -404.36969 -404.36969 124.90068 -357.58736 121.33765 610.95174 -404.36969 0 1550400 -404.37071 -404.37071 1.9496039 -2.883224 -6.8473096 15.579345 -404.37071 0 1550500 -404.37072 -404.37072 -4.1940134 -4.1310106 -3.5259521 -4.9250776 -404.37072 0 1550600 -404.37072 -404.37072 1.4606291 3.6815715 3.0233829 -2.3230671 -404.37072 0 1550700 -404.37072 -404.37072 0.71304103 0.24721993 2.3690458 -0.47714262 -404.37072 0 1550800 -404.37072 -404.37072 0.20442712 0.12526407 0.84659984 -0.35858256 -404.37072 0 1550900 -404.37072 -404.37072 -0.070038402 0.093682888 -0.47490428 0.17110619 -404.37072 0 1551000 -404.37072 -404.37072 0.065889217 0.092317255 0.044126457 0.061223939 -404.37072 0 1551100 -404.37072 -404.37072 -1.5344744e-05 -3.7022018e-05 -3.1150119e-05 2.2137905e-05 -404.37072 0 1551200 -404.37072 -404.37072 -2.6610941e-08 -1.5183057e-08 -3.0114157e-08 -3.4535608e-08 -404.37072 0 1551292 -404.37072 -404.37072 4.7977193e-09 6.4087695e-09 7.9886037e-09 -4.2154164e-12 -404.37072 0 Loop time of 20.136 on 1 procs for 976 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.369692029 -404.370724718 -404.370724718 Force two-norm initial, final = 0.636129 9.52367e-12 Force max component initial, final = 0.522138 6.82755e-12 Final line search alpha, max atom move = 1 6.82755e-12 Iterations, force evaluations = 976 1951 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.827 | 17.827 | 17.827 | 0.0 | 88.53 Neigh | 0.4569 | 0.4569 | 0.4569 | 0.0 | 2.27 Comm | 0.69016 | 0.69016 | 0.69016 | 0.0 | 3.43 Output | 0.00045371 | 0.00045371 | 0.00045371 | 0.0 | 0.00 Modify | 0.022669 | 0.022669 | 0.022669 | 0.0 | 0.11 Other | | 1.139 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 Neighbor list builds = 67 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 : 1551292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1551292 -404.328 -404.328 87.486736 -235.87392 85.815479 412.51865 -404.328 0 1551300 -404.32836 -404.32836 6.3036088 -126.25599 172.31311 -27.146299 -404.32836 0 1551400 -404.32846 -404.32846 1.983311 8.7304513 25.161814 -27.942333 -404.32846 0 1551500 -404.32847 -404.32847 2.5063086 -0.68573629 7.8554405 0.3492217 -404.32847 0 1551600 -404.32847 -404.32847 0.534958 -1.7652542 1.5495698 1.8205583 -404.32847 0 1551700 -404.32847 -404.32847 0.40030074 -1.3040178 1.9466414 0.55827862 -404.32847 0 1551800 -404.32847 -404.32847 -0.27398367 -0.38831304 -0.29721032 -0.13642765 -404.32847 0 1551900 -404.32847 -404.32847 0.64965938 0.4122944 0.50923519 1.0274486 -404.32847 0 1552000 -404.32847 -404.32847 -0.026395378 -0.024024888 0.0029727329 -0.058133979 -404.32847 0 1552100 -404.32847 -404.32847 -0.013728744 -0.0018730498 -0.026044448 -0.013268734 -404.32847 0 1552200 -404.32847 -404.32847 -1.4923178e-06 9.6239767e-05 5.2066792e-05 -0.00015278351 -404.32847 0 1552300 -404.32847 -404.32847 -4.5167643e-06 0.00010023324 -4.2874683e-05 -7.0908853e-05 -404.32847 0 1552400 -404.32847 -404.32847 -6.4096721e-08 -1.6457506e-06 1.2066678e-06 2.467926e-07 -404.32847 0 1552500 -404.32847 -404.32847 2.5883818e-08 5.7739046e-08 2.2631284e-08 -2.7188768e-09 -404.32847 0 1552518 -404.32847 -404.32847 -8.1663983e-09 -2.619424e-08 -6.2282762e-09 7.9233217e-09 -404.32847 0 Loop time of 25.0235 on 1 procs for 1226 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.327999056 -404.328466674 -404.328466674 Force two-norm initial, final = 0.427566 2.45853e-11 Force max component initial, final = 0.35259 2.23927e-11 Final line search alpha, max atom move = 1 2.23927e-11 Iterations, force evaluations = 1226 2452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.272 | 22.272 | 22.272 | 0.0 | 89.01 Neigh | 0.45069 | 0.45069 | 0.45069 | 0.0 | 1.80 Comm | 0.63884 | 0.63884 | 0.63884 | 0.0 | 2.55 Output | 0.00067282 | 0.00067282 | 0.00067282 | 0.0 | 0.00 Modify | 0.0027299 | 0.0027299 | 0.0027299 | 0.0 | 0.01 Other | | 1.658 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43310 ave 43310 max 43310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43310 Ave neighs/atom = 373.362 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 : 1552518 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1552518 -404.30887 -404.30887 54.74364 -90.400923 46.142329 208.48951 -404.30887 0 1552600 -404.30898 -404.30898 3.6933847 4.1759142 6.4066334 0.49760656 -404.30898 0 1552700 -404.30898 -404.30898 -0.019775012 -1.2002726 -2.6399659 3.7809135 -404.30898 0 1552800 -404.30898 -404.30898 -0.26666332 -1.0224524 1.2966452 -1.0741827 -404.30898 0 1552900 -404.30898 -404.30898 0.37521548 0.32240631 0.18325627 0.61998388 -404.30898 0 1553000 -404.30898 -404.30898 0.10709104 -0.0014896678 0.0073884386 0.31537436 -404.30898 0 1553100 -404.30898 -404.30898 0.058526562 0.010654827 0.0085036224 0.15642124 -404.30898 0 1553200 -404.30898 -404.30898 0.013368142 0.01823057 0.043950556 -0.022076699 -404.30898 0 1553300 -404.30898 -404.30898 -0.022383534 -0.080083524 -0.0003994459 0.013332368 -404.30898 0 1553400 -404.30898 -404.30898 -0.0011146305 -0.0098566079 0.0075458783 -0.001033162 -404.30898 0 1553500 -404.30898 -404.30898 -3.6956604e-06 -2.6583791e-06 -2.3347206e-06 -6.0938814e-06 -404.30898 0 1553523 -404.30898 -404.30898 -4.3213263e-09 -6.783662e-09 -1.0543603e-08 4.3632864e-09 -404.30898 0 Loop time of 20.4303 on 1 procs for 1005 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.308869201 -404.308982978 -404.308982978 Force two-norm initial, final = 0.205412 5.10183e-11 Force max component initial, final = 0.178215 1.26426e-11 Final line search alpha, max atom move = 1 1.26426e-11 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.263 | 18.263 | 18.263 | 0.0 | 89.39 Neigh | 0.2458 | 0.2458 | 0.2458 | 0.0 | 1.20 Comm | 0.53006 | 0.53006 | 0.53006 | 0.0 | 2.59 Output | 0.020863 | 0.020863 | 0.020863 | 0.0 | 0.10 Modify | 0.022692 | 0.022692 | 0.022692 | 0.0 | 0.11 Other | | 1.348 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43310 ave 43310 max 43310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43310 Ave neighs/atom = 373.362 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 : 1553523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1553523 -404.31273 -404.31273 3.3682565 37.456891 -5.5175874 -21.834534 -404.31273 0 1553600 -404.31275 -404.31275 0.83741281 -3.3861939 -2.1882904 8.0867228 -404.31275 0 1553700 -404.31275 -404.31275 0.22721942 0.75825904 -1.4242042 1.3476034 -404.31275 0 1553800 -404.31275 -404.31275 0.2416563 0.35878687 -0.22057212 0.58675416 -404.31275 0 1553900 -404.31275 -404.31275 0.03536577 -0.01796502 0.039328994 0.084733335 -404.31275 0 1554000 -404.31275 -404.31275 0.0016547693 0.036873382 0.01284077 -0.044749844 -404.31275 0 1554100 -404.31275 -404.31275 0.0058277463 0.0044362034 0.022100133 -0.0090530979 -404.31275 0 1554200 -404.31275 -404.31275 -0.0016430782 -0.00011174414 0.0018316932 -0.0066491836 -404.31275 0 1554300 -404.31275 -404.31275 -2.6551188e-06 -2.7973952e-06 -2.848512e-06 -2.3194492e-06 -404.31275 0 1554400 -404.31275 -404.31275 1.3323037e-07 1.5863571e-07 2.5056928e-07 -9.5138979e-09 -404.31275 0 1554500 -404.31275 -404.31275 -1.1369252e-08 -1.1253293e-08 -7.3831696e-09 -1.5471294e-08 -404.31275 0 1554600 -404.31275 -404.31275 -6.7159193e-09 -9.5862953e-09 3.324156e-09 -1.3885619e-08 -404.31275 0 1554617 -404.31275 -404.31275 -4.4645329e-09 -3.1367047e-09 -2.3670393e-09 -7.8898546e-09 -404.31275 0 Loop time of 21.9198 on 1 procs for 1094 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.312730799 -404.312747496 -404.312747496 Force two-norm initial, final = 0.0426833 9.24649e-12 Force max component initial, final = 0.0320194 6.74457e-12 Final line search alpha, max atom move = 1 6.74457e-12 Iterations, force evaluations = 1094 2188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.708 | 19.708 | 19.708 | 0.0 | 89.91 Neigh | 0.1965 | 0.1965 | 0.1965 | 0.0 | 0.90 Comm | 0.48542 | 0.48542 | 0.48542 | 0.0 | 2.21 Output | 0.00053525 | 0.00053525 | 0.00053525 | 0.0 | 0.00 Modify | 0.0024416 | 0.0024416 | 0.0024416 | 0.0 | 0.01 Other | | 1.527 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43326 ave 43326 max 43326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43326 Ave neighs/atom = 373.5 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 : 1554617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1554617 -404.33952 -404.33952 -60.005802 144.61632 -59.35823 -265.2755 -404.33952 0 1554700 -404.33971 -404.33971 -5.2682415 6.107395 -9.3016746 -12.610445 -404.33971 0 1554800 -404.33972 -404.33972 0.88516377 -0.7439437 0.27016186 3.1292731 -404.33972 0 1554900 -404.33972 -404.33972 0.82950263 0.41088396 0.85125179 1.2263722 -404.33972 0 1555000 -404.33972 -404.33972 1.8262151 0.85297189 1.5079707 3.1177027 -404.33972 0 1555100 -404.33972 -404.33972 -0.30008061 -0.51292175 -0.44918719 0.061867097 -404.33972 0 1555200 -404.33972 -404.33972 -0.054046433 -0.013968847 -0.069146982 -0.07902347 -404.33972 0 1555237 -404.33972 -404.33972 -0.022873333 -0.035157362 -0.022338102 -0.011124536 -404.33972 0 Loop time of 12.9859 on 1 procs for 620 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.339515659 -404.339721785 -404.339721785 Force two-norm initial, final = 0.273306 6.38585e-05 Force max component initial, final = 0.226767 3.00503e-05 Final line search alpha, max atom move = 1 3.00503e-05 Iterations, force evaluations = 620 1240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.405 | 11.405 | 11.405 | 0.0 | 87.83 Neigh | 0.453 | 0.453 | 0.453 | 0.0 | 3.49 Comm | 0.42073 | 0.42073 | 0.42073 | 0.0 | 3.24 Output | 0.00029135 | 0.00029135 | 0.00029135 | 0.0 | 0.00 Modify | 0.0014396 | 0.0014396 | 0.0014396 | 0.0 | 0.01 Other | | 0.7054 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43346 ave 43346 max 43346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43346 Ave neighs/atom = 373.672 Neighbor list builds = 64 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1555237 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1555237 -404.38818 -404.38818 -96.001604 271.59635 -88.197715 -471.40344 -404.38818 0 1555300 -404.38879 -404.38879 4.8932077 20.441682 18.520416 -24.282475 -404.38879 0 1555400 -404.38881 -404.38881 -0.23697867 -5.1920771 0.61840667 3.8627344 -404.38881 0 1555500 -404.38881 -404.38881 -0.79880707 0.090878927 -2.5349843 0.047684127 -404.38881 0 1555600 -404.38881 -404.38881 -0.37639158 -0.2798511 -0.97364293 0.12431929 -404.38881 0 1555700 -404.38881 -404.38881 0.34678457 0.45352295 0.48500286 0.1018279 -404.38881 0 1555800 -404.38881 -404.38881 0.37821598 0.32940519 0.30460796 0.50063477 -404.38881 0 1555900 -404.38881 -404.38881 0.34186159 -0.029100106 0.54683688 0.507848 -404.38881 0 1556000 -404.38881 -404.38881 0.024977727 0.0047983617 0.087507828 -0.017373008 -404.38881 0 1556100 -404.38881 -404.38881 0.004580199 0.0032082755 0.005804464 0.0047278574 -404.38881 0 1556200 -404.38881 -404.38881 -1.6276285e-08 -1.7811138e-06 1.6281005e-07 1.5694749e-06 -404.38881 0 1556300 -404.38881 -404.38881 5.8416267e-09 1.9750914e-08 -1.2189843e-08 9.9638091e-09 -404.38881 0 1556333 -404.38881 -404.38881 -3.0461286e-09 -4.28082e-09 -1.0007761e-09 -3.8567897e-09 -404.38881 0 Loop time of 22.4477 on 1 procs for 1096 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.388176364 -404.388811536 -404.388811536 Force two-norm initial, final = 0.488415 5.86059e-12 Force max component initial, final = 0.40295 3.65847e-12 Final line search alpha, max atom move = 1 3.65847e-12 Iterations, force evaluations = 1096 2192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.733 | 19.733 | 19.733 | 0.0 | 87.91 Neigh | 0.71155 | 0.71155 | 0.71155 | 0.0 | 3.17 Comm | 0.54839 | 0.54839 | 0.54839 | 0.0 | 2.44 Output | 0.016804 | 0.016804 | 0.016804 | 0.0 | 0.07 Modify | 0.0024331 | 0.0024331 | 0.0024331 | 0.0 | 0.01 Other | | 1.436 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43356 ave 43356 max 43356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43356 Ave neighs/atom = 373.759 Neighbor list builds = 78 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1556333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1556333 -404.45673 -404.45673 -124.24457 389.65856 -126.73922 -635.65303 -404.45673 0 1556400 -404.45792 -404.45792 -0.81610613 -0.81496008 13.842719 -15.476078 -404.45792 0 1556500 -404.45796 -404.45796 1.4207829 -0.44949449 5.8578457 -1.1460027 -404.45796 0 1556600 -404.45796 -404.45796 -1.1811046 -1.6947509 -1.5590596 -0.28950336 -404.45796 0 1556700 -404.45796 -404.45796 -0.3869581 -0.37724751 -0.34384075 -0.43978604 -404.45796 0 1556800 -404.45796 -404.45796 -0.42823449 -0.96697592 -0.99560509 0.67787752 -404.45796 0 1556900 -404.45796 -404.45796 0.084072308 -0.21816356 -0.18658141 0.65696189 -404.45796 0 1557000 -404.45796 -404.45796 -0.0018370889 -0.019671989 0.013585557 0.00057516554 -404.45796 0 1557100 -404.45796 -404.45796 0.0020002175 -0.0028369059 0.0082762302 0.00056132813 -404.45796 0 1557200 -404.45796 -404.45796 0.0021559175 -0.00021137482 0.0058110357 0.00086809163 -404.45796 0 1557300 -404.45796 -404.45796 0.001667713 -0.0032819557 0.0067659098 0.0015191848 -404.45796 0 1557400 -404.45796 -404.45796 9.4154517e-08 4.3430315e-05 1.1621895e-05 -5.4769746e-05 -404.45796 0 1557500 -404.45796 -404.45796 -1.059984e-07 -5.683215e-08 -1.6506196e-07 -9.6101102e-08 -404.45796 0 1557600 -404.45796 -404.45796 -1.9712399e-09 -8.9041073e-10 4.1004599e-09 -9.1237689e-09 -404.45796 0 1557700 -404.45796 -404.45796 -1.6475311e-09 9.6200115e-09 -5.1148911e-09 -9.4477136e-09 -404.45796 0 1557712 -404.45796 -404.45796 -3.3394546e-09 -9.3856144e-09 -9.9933363e-09 9.3605868e-09 -404.45796 0 Loop time of 28.0681 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 = -404.456727095 -404.457956204 -404.457956204 Force two-norm initial, final = 0.670653 1.44701e-11 Force max component initial, final = 0.543301 8.5411e-12 Final line search alpha, max atom move = 1 8.5411e-12 Iterations, force evaluations = 1379 2758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.863 | 24.863 | 24.863 | 0.0 | 88.58 Neigh | 0.51139 | 0.51139 | 0.51139 | 0.0 | 1.82 Comm | 0.77589 | 0.77589 | 0.77589 | 0.0 | 2.76 Output | 0.00066495 | 0.00066495 | 0.00066495 | 0.0 | 0.00 Modify | 0.03982 | 0.03982 | 0.03982 | 0.0 | 0.14 Other | | 1.877 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43360 ave 43360 max 43360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43360 Ave neighs/atom = 373.793 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 : 1557712 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1557712 -404.54217 -404.54217 -158.48843 473.40824 -156.05072 -792.82281 -404.54217 0 1557800 -404.54403 -404.54403 19.469736 35.680925 7.2510125 15.477269 -404.54403 0 1557900 -404.54405 -404.54405 -2.5432399 -4.002894 -1.0227172 -2.6041084 -404.54405 0 1558000 -404.54405 -404.54405 -0.33495457 -1.6531225 2.8488027 -2.2005439 -404.54405 0 1558100 -404.54405 -404.54405 -0.58941835 -1.1836136 -0.74903179 0.16439031 -404.54405 0 1558200 -404.54405 -404.54405 -0.32434295 0.1909638 -0.30925767 -0.85473497 -404.54405 0 1558300 -404.54405 -404.54405 0.12272597 -0.20411992 0.22168862 0.35060922 -404.54405 0 1558400 -404.54405 -404.54405 0.00096272001 0.0047956576 0.046485004 -0.048392502 -404.54405 0 1558500 -404.54405 -404.54405 0.00039646418 0.00075885462 0.00089512349 -0.00046458558 -404.54405 0 1558600 -404.54405 -404.54405 4.5917196e-06 6.1462988e-06 2.2044898e-06 5.4243702e-06 -404.54405 0 1558700 -404.54405 -404.54405 1.3468169e-08 -4.8265721e-08 4.3055763e-08 4.5614466e-08 -404.54405 0 1558794 -404.54405 -404.54405 -5.7934244e-09 -1.2921956e-08 2.4838408e-10 -4.7067015e-09 -404.54405 0 Loop time of 22.1376 on 1 procs for 1082 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.542169373 -404.544053465 -404.544053465 Force two-norm initial, final = 0.830125 1.49225e-11 Force max component initial, final = 0.677554 1.10393e-11 Final line search alpha, max atom move = 1 1.10393e-11 Iterations, force evaluations = 1082 2164 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.545 | 19.545 | 19.545 | 0.0 | 88.29 Neigh | 0.54222 | 0.54222 | 0.54222 | 0.0 | 2.45 Comm | 0.57962 | 0.57962 | 0.57962 | 0.0 | 2.62 Output | 0.00046802 | 0.00046802 | 0.00046802 | 0.0 | 0.00 Modify | 0.039172 | 0.039172 | 0.039172 | 0.0 | 0.18 Other | | 1.432 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43388 ave 43388 max 43388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43388 Ave neighs/atom = 374.034 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1558794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1558794 -404.64006 -404.64006 -195.87151 543.37815 -205.38711 -925.60557 -404.64006 0 1558800 -404.64144 -404.64144 -194.20295 -93.879081 -294.60051 -194.12925 -404.64144 0 1558900 -404.6426 -404.6426 5.9297494 -7.2898858 19.936817 5.1423171 -404.6426 0 1559000 -404.64261 -404.64261 1.6962873 5.0937093 -2.922016 2.9171687 -404.64261 0 1559100 -404.64261 -404.64261 -0.23400983 0.55888632 -0.38359082 -0.87732498 -404.64261 0 1559200 -404.64261 -404.64261 -0.42418921 0.70618069 0.52904802 -2.5077963 -404.64261 0 1559300 -404.64261 -404.64261 -0.030278835 -0.0056693225 -0.035510095 -0.049657088 -404.64261 0 1559400 -404.64261 -404.64261 0.0073424939 -0.0044476473 -0.0017435959 0.028218725 -404.64261 0 1559500 -404.64261 -404.64261 -0.0080592496 -0.0098722663 -0.0072043256 -0.007101157 -404.64261 0 1559600 -404.64261 -404.64261 -1.2682937e-05 -3.587968e-05 -1.4814711e-05 1.2645581e-05 -404.64261 0 1559700 -404.64261 -404.64261 1.0720702e-05 2.6808152e-05 -4.2640657e-06 9.6180208e-06 -404.64261 0 1559800 -404.64261 -404.64261 -1.2172842e-06 -1.1731288e-06 -1.051576e-06 -1.4271479e-06 -404.64261 0 1559831 -404.64261 -404.64261 -5.5768432e-08 -2.8484554e-08 -8.5097119e-08 -5.3723624e-08 -404.64261 0 Loop time of 21.572 on 1 procs for 1037 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.640064365 -404.642614154 -404.642614154 Force two-norm initial, final = 0.966986 1.18236e-10 Force max component initial, final = 0.790916 7.27141e-11 Final line search alpha, max atom move = 1 7.27141e-11 Iterations, force evaluations = 1037 2074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.912 | 18.912 | 18.912 | 0.0 | 87.67 Neigh | 0.65487 | 0.65487 | 0.65487 | 0.0 | 3.04 Comm | 0.59045 | 0.59045 | 0.59045 | 0.0 | 2.74 Output | 0.00055003 | 0.00055003 | 0.00055003 | 0.0 | 0.00 Modify | 0.035009 | 0.035009 | 0.035009 | 0.0 | 0.16 Other | | 1.379 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43428 ave 43428 max 43428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43428 Ave neighs/atom = 374.379 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 : 1559831 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1559831 -404.74472 -404.74472 -203.62052 586.75563 -221.36717 -976.25 -404.74472 0 1559900 -404.74749 -404.74749 -2.9463088 57.895288 -52.48117 -14.253045 -404.74749 0 1560000 -404.74759 -404.74759 0.14666288 -0.20943068 4.2791551 -3.6297358 -404.74759 0 1560100 -404.74759 -404.74759 -0.73155742 -0.40970785 -4.8891615 3.1041971 -404.74759 0 1560200 -404.74759 -404.74759 0.5426811 1.1167639 0.64727271 -0.13599326 -404.74759 0 1560300 -404.74759 -404.74759 1.4222149 1.8012385 0.096090803 2.3693153 -404.74759 0 1560400 -404.74759 -404.74759 -0.00065604368 0.12581427 -0.040138877 -0.087643528 -404.74759 0 1560500 -404.74759 -404.74759 -0.023609346 0.0037198872 -0.012794536 -0.061753388 -404.74759 0 1560600 -404.74759 -404.74759 -0.0030185069 -0.0033833222 -0.045227253 0.039555054 -404.74759 0 1560618 -404.74759 -404.74759 -9.3471822e-06 -0.00010454767 5.0411304e-05 2.6094815e-05 -404.74759 0 Loop time of 16.45 on 1 procs for 787 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.744720455 -404.74758988 -404.74758988 Force two-norm initial, final = 1.0262 9.96384e-07 Force max component initial, final = 0.833957 2.46641e-07 Final line search alpha, max atom move = 1 2.46641e-07 Iterations, force evaluations = 787 1574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.334 | 14.334 | 14.334 | 0.0 | 87.14 Neigh | 0.631 | 0.631 | 0.631 | 0.0 | 3.84 Comm | 0.41052 | 0.41052 | 0.41052 | 0.0 | 2.50 Output | 0.00040483 | 0.00040483 | 0.00040483 | 0.0 | 0.00 Modify | 0.022252 | 0.022252 | 0.022252 | 0.0 | 0.14 Other | | 1.051 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43460 ave 43460 max 43460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43460 Ave neighs/atom = 374.655 Neighbor list builds = 72 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1560618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1560618 -404.84852 -404.84852 -188.13449 597.77981 -225.19323 -936.99004 -404.84852 0 1560700 -404.85127 -404.85127 -49.12728 -55.678497 -24.227088 -67.476256 -404.85127 0 1560800 -404.85132 -404.85132 -0.23454799 -3.9832277 4.6528026 -1.3732189 -404.85132 0 1560900 -404.85132 -404.85132 1.3700045 0.10173101 0.32141367 3.6868687 -404.85132 0 1561000 -404.85132 -404.85132 -0.37397799 -0.74852272 0.018682653 -0.39209391 -404.85132 0 1561100 -404.85132 -404.85132 0.43526885 0.69648844 -0.00019649283 0.6095146 -404.85132 0 1561200 -404.85132 -404.85132 -0.061755055 -0.025314396 -0.06010432 -0.099846448 -404.85132 0 1561300 -404.85132 -404.85132 0.022277433 0.027670969 0.021994103 0.017167226 -404.85132 0 1561400 -404.85132 -404.85132 1.4243658e-05 0.0022221658 -0.00018983634 -0.0019895985 -404.85132 0 1561441 -404.85132 -404.85132 -1.6761602e-05 -1.6821507e-05 -1.6854668e-05 -1.6608631e-05 -404.85132 0 Loop time of 17.1598 on 1 procs for 823 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.848524399 -404.851324185 -404.851324185 Force two-norm initial, final = 1.00312 3.29228e-08 Force max component initial, final = 0.800274 1.43953e-08 Final line search alpha, max atom move = 1 1.43953e-08 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.96 | 14.96 | 14.96 | 0.0 | 87.18 Neigh | 0.6428 | 0.6428 | 0.6428 | 0.0 | 3.75 Comm | 0.49894 | 0.49894 | 0.49894 | 0.0 | 2.91 Output | 0.00037694 | 0.00037694 | 0.00037694 | 0.0 | 0.00 Modify | 0.0018969 | 0.0018969 | 0.0018969 | 0.0 | 0.01 Other | | 1.055 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43460 ave 43460 max 43460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43460 Ave neighs/atom = 374.655 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 : 1561441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1561441 -404.94262 -404.94262 -187.67666 527.63472 -241.13805 -849.52666 -404.94262 0 1561500 -404.9448 -404.9448 -40.360832 -48.27744 -72.529084 -0.27597292 -404.9448 0 1561600 -404.94491 -404.94491 -0.31231471 3.371279 10.465672 -14.773896 -404.94491 0 1561700 -404.94491 -404.94491 -0.56507317 -2.5512726 -0.25129053 1.1073436 -404.94491 0 1561800 -404.94491 -404.94491 -0.11691995 -0.07399536 0.13836874 -0.41513323 -404.94491 0 1561900 -404.94491 -404.94491 -0.0047004244 -0.0041306982 -0.021420614 0.011450039 -404.94491 0 1562000 -404.94491 -404.94491 -0.095284887 -0.077312461 -0.069032407 -0.13950979 -404.94491 0 1562100 -404.94491 -404.94491 -0.010646924 -0.0036575375 0.02648712 -0.054770355 -404.94491 0 1562200 -404.94491 -404.94491 -1.6609046e-06 -1.4010032e-05 -5.4940989e-05 6.3968307e-05 -404.94491 0 1562300 -404.94491 -404.94491 3.7880517e-08 2.0882778e-08 5.1965656e-08 4.0793118e-08 -404.94491 0 1562332 -404.94491 -404.94491 1.4523719e-07 2.4048848e-07 1.9227604e-07 2.9470639e-09 -404.94491 0 Loop time of 18.791 on 1 procs for 891 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.942618903 -404.944914735 -404.944914735 Force two-norm initial, final = 0.909676 2.66641e-10 Force max component initial, final = 0.725441 2.05269e-10 Final line search alpha, max atom move = 1 2.05269e-10 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.212 | 16.212 | 16.212 | 0.0 | 86.28 Neigh | 0.81485 | 0.81485 | 0.81485 | 0.0 | 4.34 Comm | 0.62077 | 0.62077 | 0.62077 | 0.0 | 3.30 Output | 0.0004282 | 0.0004282 | 0.0004282 | 0.0 | 0.00 Modify | 0.0020216 | 0.0020216 | 0.0020216 | 0.0 | 0.01 Other | | 1.141 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7236 ave 7236 max 7236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43428 ave 43428 max 43428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43428 Ave neighs/atom = 374.379 Neighbor list builds = 102 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1562332 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1562332 -405.01703 -405.01703 -132.19784 467.2915 -206.59233 -657.29269 -405.01703 0 1562400 -405.01842 -405.01842 -17.828459 -0.82920134 -14.053988 -38.602188 -405.01842 0 1562500 -405.01847 -405.01847 -1.8823249 -2.7764008 -1.8900895 -0.98048442 -405.01847 0 1562600 -405.01847 -405.01847 -2.3520637 -3.3402122 -4.5453523 0.82937353 -405.01847 0 1562700 -405.01847 -405.01847 -0.15890123 -0.033747273 0.45038385 -0.89334026 -405.01847 0 1562800 -405.01847 -405.01847 0.053411392 -0.13138958 0.17341096 0.11821279 -405.01847 0 1562900 -405.01847 -405.01847 0.031380353 0.041508793 0.028359857 0.024272408 -405.01847 0 1563000 -405.01847 -405.01847 0.0017868295 0.0017295139 0.0015388324 0.0020921422 -405.01847 0 1563100 -405.01847 -405.01847 1.1879195e-05 1.1973897e-05 1.2394333e-05 1.1269354e-05 -405.01847 0 1563200 -405.01847 -405.01847 1.0485528e-08 -4.0143558e-09 2.5582869e-08 9.8880698e-09 -405.01847 0 1563213 -405.01847 -405.01847 -6.9660816e-08 -7.0790886e-08 -4.3027142e-08 -9.5164419e-08 -405.01847 0 Loop time of 18.5237 on 1 procs for 881 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.017029024 -405.018469481 -405.018469481 Force two-norm initial, final = 0.734777 1.08053e-10 Force max component initial, final = 0.561199 8.12616e-11 Final line search alpha, max atom move = 1 8.12616e-11 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.238 | 16.238 | 16.238 | 0.0 | 87.66 Neigh | 0.74466 | 0.74466 | 0.74466 | 0.0 | 4.02 Comm | 0.44004 | 0.44004 | 0.44004 | 0.0 | 2.38 Output | 0.020715 | 0.020715 | 0.020715 | 0.0 | 0.11 Modify | 0.022429 | 0.022429 | 0.022429 | 0.0 | 0.12 Other | | 1.058 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43428 ave 43428 max 43428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43428 Ave neighs/atom = 374.379 Neighbor list builds = 102 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1563213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563213 -405.06267 -405.06267 -67.557564 361.77336 -171.31878 -393.12727 -405.06267 0 1563300 -405.06323 -405.06323 -0.52220391 4.6619864 -0.93318743 -5.2954107 -405.06323 0 1563400 -405.06324 -405.06324 -1.3045571 -0.70900984 -0.50994754 -2.6947138 -405.06324 0 1563500 -405.06324 -405.06324 -2.5568726 -0.81286729 -4.3754541 -2.4822963 -405.06324 0 1563600 -405.06324 -405.06324 -0.18642671 0.17314053 -0.46728694 -0.26513371 -405.06324 0 1563700 -405.06324 -405.06324 0.015712853 -0.044197204 0.10374363 -0.012407872 -405.06324 0 1563718 -405.06324 -405.06324 0.0014343351 0.0010038456 -0.0069167492 0.010215909 -405.06324 0 Loop time of 10.7416 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 = -405.062673857 -405.06324056 -405.06324056 Force two-norm initial, final = 0.492555 1.96388e-05 Force max component initial, final = 0.335615 8.7221e-06 Final line search alpha, max atom move = 1 8.7221e-06 Iterations, force evaluations = 505 1010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0373 | 9.0373 | 9.0373 | 0.0 | 84.13 Neigh | 0.47818 | 0.47818 | 0.47818 | 0.0 | 4.45 Comm | 0.28011 | 0.28011 | 0.28011 | 0.0 | 2.61 Output | 0.00026011 | 0.00026011 | 0.00026011 | 0.0 | 0.00 Modify | 0.0011206 | 0.0011206 | 0.0011206 | 0.0 | 0.01 Other | | 0.9447 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43410 ave 43410 max 43410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43410 Ave neighs/atom = 374.224 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 : 1563718 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1563718 -405.07247 -405.07247 -5.532047 195.81368 -136.83283 -75.576985 -405.07247 0 1563800 -405.07253 -405.07253 6.5671741 8.1868235 3.9541248 7.560574 -405.07253 0 1563900 -405.07253 -405.07253 -1.5663586 -3.2843926 -3.1552035 1.7405203 -405.07253 0 1564000 -405.07253 -405.07253 -1.3893144 -2.0078987 -2.0073073 -0.1527371 -405.07253 0 1564100 -405.07253 -405.07253 0.20319674 -0.50545595 0.98236288 0.13268329 -405.07253 0 1564200 -405.07253 -405.07253 0.16554909 0.083486653 0.28520042 0.1279602 -405.07253 0 1564300 -405.07253 -405.07253 -0.010113171 0.0062814508 -0.039223918 0.0026029537 -405.07253 0 1564375 -405.07253 -405.07253 7.1621521e-05 0.000867461 -0.00068901543 3.6419002e-05 -405.07253 0 Loop time of 13.2952 on 1 procs for 657 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.072467272 -405.072526915 -405.072526915 Force two-norm initial, final = 0.216731 1.63798e-06 Force max component initial, final = 0.167157 7.40429e-07 Final line search alpha, max atom move = 1 7.40429e-07 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.864 | 11.864 | 11.864 | 0.0 | 89.23 Neigh | 0.21046 | 0.21046 | 0.21046 | 0.0 | 1.58 Comm | 0.25448 | 0.25448 | 0.25448 | 0.0 | 1.91 Output | 0.00026989 | 0.00026989 | 0.00026989 | 0.0 | 0.00 Modify | 0.0015233 | 0.0015233 | 0.0015233 | 0.0 | 0.01 Other | | 0.9646 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43382 ave 43382 max 43382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43382 Ave neighs/atom = 373.983 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 : 1564375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1564375 -405.0432 -405.0432 53.904706 10.47588 -111.93827 263.17651 -405.0432 0 1564400 -405.04342 -405.04342 15.297339 14.779015 10.706766 20.406236 -405.04342 0 1564500 -405.04345 -405.04345 -2.0908691 3.6595171 0.30084614 -10.232971 -405.04345 0 1564600 -405.04345 -405.04345 -0.81265162 -1.7253417 -1.9047402 1.1921271 -405.04345 0 1564700 -405.04345 -405.04345 0.3979961 0.39946294 0.46299115 0.33153421 -405.04345 0 1564800 -405.04345 -405.04345 -0.01460389 -0.016764304 -0.0072936463 -0.019753721 -405.04345 0 1564900 -405.04345 -405.04345 0.0076432277 0.0036202247 0.021028932 -0.0017194738 -405.04345 0 1565000 -405.04345 -405.04345 -0.0019935395 -0.0047666822 0.0049749717 -0.006188908 -405.04345 0 1565100 -405.04345 -405.04345 -0.00033200052 -0.0004601337 -0.00047757005 -5.8297813e-05 -405.04345 0 1565200 -405.04345 -405.04345 -9.8268329e-10 5.0948397e-08 8.0206064e-09 -6.1917053e-08 -405.04345 0 1565300 -405.04345 -405.04345 7.8522574e-09 3.6942136e-09 9.8908477e-09 9.971711e-09 -405.04345 0 1565326 -405.04345 -405.04345 -1.8203913e-09 5.5218408e-09 2.7101466e-09 -1.3693161e-08 -405.04345 0 Loop time of 19.6279 on 1 procs for 951 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.043202046 -405.043452023 -405.043452023 Force two-norm initial, final = 0.25718 1.51984e-11 Force max component initial, final = 0.224661 1.16886e-11 Final line search alpha, max atom move = 1 1.16886e-11 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.264 | 17.264 | 17.264 | 0.0 | 87.96 Neigh | 0.58879 | 0.58879 | 0.58879 | 0.0 | 3.00 Comm | 0.45453 | 0.45453 | 0.45453 | 0.0 | 2.32 Output | 0.00056791 | 0.00056791 | 0.00056791 | 0.0 | 0.00 Modify | 0.0022085 | 0.0022085 | 0.0022085 | 0.0 | 0.01 Other | | 1.318 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43406 ave 43406 max 43406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43406 Ave neighs/atom = 374.19 Neighbor list builds = 72 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1565326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1565326 -404.97677 -404.97677 117.29975 -169.66025 -63.069189 584.6287 -404.97677 0 1565400 -404.97787 -404.97787 37.182296 59.761217 36.085687 15.699984 -404.97787 0 1565500 -404.9779 -404.9779 4.7041409 6.5872373 10.780834 -3.2556491 -404.9779 0 1565600 -404.97791 -404.97791 -2.8815879 -5.3146067 -4.0840924 0.75393538 -404.97791 0 1565700 -404.97791 -404.97791 -1.2460563 -1.3525474 -1.9049636 -0.48065793 -404.97791 0 1565800 -404.97791 -404.97791 0.80062848 1.2958468 -0.33457805 1.4406167 -404.97791 0 1565900 -404.97791 -404.97791 0.12554272 0.26803654 0.065241702 0.043349911 -404.97791 0 1566000 -404.97791 -404.97791 -0.024353146 -0.024558849 -0.022219882 -0.026280706 -404.97791 0 1566100 -404.97791 -404.97791 -0.002220543 0.0020292477 -0.0016659186 -0.0070249581 -404.97791 0 1566200 -404.97791 -404.97791 -0.0014721107 -0.0015882084 0.0019035153 -0.004731639 -404.97791 0 1566282 -404.97791 -404.97791 -0.01509296 -0.019784799 -0.014727061 -0.010767019 -404.97791 0 Loop time of 20.1057 on 1 procs for 956 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.976767467 -404.977906847 -404.977906847 Force two-norm initial, final = 0.550189 2.40124e-05 Force max component initial, final = 0.499091 1.68936e-05 Final line search alpha, max atom move = 1 1.68936e-05 Iterations, force evaluations = 956 1912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.512 | 17.512 | 17.512 | 0.0 | 87.10 Neigh | 0.89388 | 0.89388 | 0.89388 | 0.0 | 4.45 Comm | 0.55731 | 0.55731 | 0.55731 | 0.0 | 2.77 Output | 0.00048852 | 0.00048852 | 0.00048852 | 0.0 | 0.00 Modify | 0.0021453 | 0.0021453 | 0.0021453 | 0.0 | 0.01 Other | | 1.14 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43410 ave 43410 max 43410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43410 Ave neighs/atom = 374.224 Neighbor list builds = 116 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1566282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1566282 -404.87953 -404.87953 188.87556 -305.95886 -15.074529 887.66006 -404.87953 0 1566300 -404.88163 -404.88163 -4.7609455 21.650476 114.837 -150.77031 -404.88163 0 1566400 -404.88194 -404.88194 2.1131003 5.2843563 6.5525562 -5.4976116 -404.88194 0 1566500 -404.88195 -404.88195 2.1779034 5.0756352 0.0071791818 1.4508957 -404.88195 0 1566600 -404.88195 -404.88195 -3.8295078 -3.841855 -5.4770498 -2.1696185 -404.88195 0 1566700 -404.88195 -404.88195 -0.50594884 -0.58775258 -0.29606388 -0.63403007 -404.88195 0 1566800 -404.88195 -404.88195 -0.19456252 -0.18568948 0.18032013 -0.57831821 -404.88195 0 1566900 -404.88195 -404.88195 0.016596913 -0.042943298 0.0058364832 0.086897553 -404.88195 0 1567000 -404.88195 -404.88195 0.0010797269 -0.013339389 -0.019712673 0.036291244 -404.88195 0 1567100 -404.88195 -404.88195 1.3212585e-05 0.00011684887 9.3502291e-05 -0.0001707134 -404.88195 0 1567200 -404.88195 -404.88195 9.4520945e-08 -3.6094887e-08 2.0231844e-07 1.1733929e-07 -404.88195 0 1567300 -404.88195 -404.88195 2.4184892e-09 5.7212052e-09 -2.5882314e-10 1.7930856e-09 -404.88195 0 1567310 -404.88195 -404.88195 -3.7751373e-09 -1.2326998e-08 1.2600086e-09 -2.584222e-10 -404.88195 0 Loop time of 21.5554 on 1 procs for 1028 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.879533345 -404.881953233 -404.881953233 Force two-norm initial, final = 0.8412 1.29203e-11 Force max component initial, final = 0.757859 1.0528e-11 Final line search alpha, max atom move = 1 1.0528e-11 Iterations, force evaluations = 1028 2056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.736 | 18.736 | 18.736 | 0.0 | 86.92 Neigh | 0.983 | 0.983 | 0.983 | 0.0 | 4.56 Comm | 0.61695 | 0.61695 | 0.61695 | 0.0 | 2.86 Output | 0.00052452 | 0.00052452 | 0.00052452 | 0.0 | 0.00 Modify | 0.0023198 | 0.0023198 | 0.0023198 | 0.0 | 0.01 Other | | 1.217 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43399 ave 43399 max 43399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43399 Ave neighs/atom = 374.129 Neighbor list builds = 124 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1567310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1567310 -404.76072 -404.76072 222.99753 -470.95794 22.460614 1117.4899 -404.76072 0 1567400 -404.76435 -404.76435 8.3776453 30.169607 0.21896595 -5.2556368 -404.76435 0 1567500 -404.76439 -404.76439 4.954736 4.1136822 -0.33714496 11.087671 -404.76439 0 1567600 -404.76439 -404.76439 -5.4117578 -5.5691562 -5.8443332 -4.8217839 -404.76439 0 1567700 -404.76439 -404.76439 0.41179776 -0.45384961 0.14752789 1.541715 -404.76439 0 1567800 -404.76439 -404.76439 -0.18210162 0.00048928888 0.2379186 -0.78471276 -404.76439 0 1567900 -404.76439 -404.76439 0.38858887 0.28736082 0.41662807 0.46177772 -404.76439 0 1568000 -404.76439 -404.76439 -0.058739123 -0.053982542 -0.032929045 -0.089305783 -404.76439 0 1568100 -404.76439 -404.76439 1.2158553e-06 -1.215788e-05 1.4752925e-05 1.0525204e-06 -404.76439 0 1568200 -404.76439 -404.76439 -1.1847842e-07 1.5547122e-07 -3.1738888e-07 -1.9351761e-07 -404.76439 0 1568300 -404.76439 -404.76439 -2.5142273e-08 2.9449363e-09 -7.1208315e-08 -7.1634394e-09 -404.76439 0 1568340 -404.76439 -404.76439 -2.3251568e-09 -5.7565201e-09 3.4354316e-09 -4.654382e-09 -404.76439 0 Loop time of 21.544 on 1 procs for 1030 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.760722454 -404.764388239 -404.764388239 Force two-norm initial, final = 1.08229 8.62465e-12 Force max component initial, final = 0.954232 4.9177e-12 Final line search alpha, max atom move = 1 4.9177e-12 Iterations, force evaluations = 1030 2060 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.821 | 18.821 | 18.821 | 0.0 | 87.36 Neigh | 0.8614 | 0.8614 | 0.8614 | 0.0 | 4.00 Comm | 0.44125 | 0.44125 | 0.44125 | 0.0 | 2.05 Output | 0.00047588 | 0.00047588 | 0.00047588 | 0.0 | 0.00 Modify | 0.043121 | 0.043121 | 0.043121 | 0.0 | 0.20 Other | | 1.377 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43404 ave 43404 max 43404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43404 Ave neighs/atom = 374.172 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 : 1568340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1568340 -404.63025 -404.63025 254.88188 -531.86582 44.438946 1252.0725 -404.63025 0 1568400 -404.63462 -404.63462 31.872041 58.191004 -38.488423 75.913542 -404.63462 0 1568500 -404.63471 -404.63471 1.722267 0.32879999 -1.2936564 6.1316574 -404.63471 0 1568600 -404.63472 -404.63472 -0.73831363 -3.2265928 -8.2808938 9.2925457 -404.63472 0 1568700 -404.63472 -404.63472 4.5621548 3.2395006 6.0352765 4.4116874 -404.63472 0 1568800 -404.63472 -404.63472 0.0049989031 1.1028692 -1.1908932 0.10302065 -404.63472 0 1568900 -404.63472 -404.63472 0.02362383 -0.028818317 -0.04076087 0.14045068 -404.63472 0 1569000 -404.63472 -404.63472 -0.12743218 -0.15972287 -0.07651005 -0.14606363 -404.63472 0 1569100 -404.63472 -404.63472 -0.015041591 -0.020878149 -0.010772723 -0.013473902 -404.63472 0 1569200 -404.63472 -404.63472 -0.0029577632 0.0045709763 -0.00026405991 -0.013180206 -404.63472 0 1569300 -404.63472 -404.63472 -0.0055130637 -0.0066097867 -0.013192911 0.0032635069 -404.63472 0 1569400 -404.63472 -404.63472 -0.00062610603 -0.0079088665 -0.0061905162 0.012221065 -404.63472 0 1569500 -404.63472 -404.63472 -8.2553599e-06 3.0707724e-05 -0.00026360659 0.00020813278 -404.63472 0 1569581 -404.63472 -404.63472 3.9083243e-08 2.1411955e-08 -4.2011404e-08 1.3784918e-07 -404.63472 0 Loop time of 26.0666 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 = -404.630253 -404.634719021 -404.634719021 Force two-norm initial, final = 1.21377 2.51202e-10 Force max component initial, final = 1.06935 1.1771e-10 Final line search alpha, max atom move = 1 1.1771e-10 Iterations, force evaluations = 1241 2482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.799 | 22.799 | 22.799 | 0.0 | 87.46 Neigh | 1.1687 | 1.1687 | 1.1687 | 0.0 | 4.48 Comm | 0.66088 | 0.66088 | 0.66088 | 0.0 | 2.54 Output | 0.00057268 | 0.00057268 | 0.00057268 | 0.0 | 0.00 Modify | 0.023266 | 0.023266 | 0.023266 | 0.0 | 0.09 Other | | 1.414 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43387 ave 43387 max 43387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43387 Ave neighs/atom = 374.026 Neighbor list builds = 156 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1569581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1569581 -404.49753 -404.49753 256.3479 -584.52803 61.869231 1291.7025 -404.49753 0 1569600 -404.50156 -404.50156 -26.089732 -8.3366988 -26.550233 -43.382265 -404.50156 0 1569700 -404.50216 -404.50216 28.550752 17.431811 15.798505 52.421942 -404.50216 0 1569800 -404.50218 -404.50218 -2.0456132 0.85243087 -3.9933605 -2.99591 -404.50218 0 1569900 -404.50218 -404.50218 -3.3380945 -7.1811741 -1.7345579 -1.0985515 -404.50218 0 1570000 -404.50218 -404.50218 -1.1722677 1.5335633 0.74278074 -5.7931471 -404.50218 0 1570100 -404.50218 -404.50218 -0.59209255 0.20740431 -0.84263856 -1.1410434 -404.50218 0 1570200 -404.50218 -404.50218 -0.10128498 0.013516615 0.089851276 -0.40722283 -404.50218 0 1570300 -404.50218 -404.50218 -0.035903866 -0.054390409 -0.040911508 -0.01240968 -404.50218 0 1570400 -404.50218 -404.50218 0.0063596007 -0.017863025 0.031928404 0.0050134233 -404.50218 0 1570409 -404.50218 -404.50218 -0.00080419539 0.011275289 0.012035298 -0.025723173 -404.50218 0 Loop time of 17.8584 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 = -404.497534709 -404.502184997 -404.502184997 Force two-norm initial, final = 1.26416 2.85352e-05 Force max component initial, final = 1.10342 2.19699e-05 Final line search alpha, max atom move = 1 2.19699e-05 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.342 | 15.342 | 15.342 | 0.0 | 85.91 Neigh | 1.2218 | 1.2218 | 1.2218 | 0.0 | 6.84 Comm | 0.26136 | 0.26136 | 0.26136 | 0.0 | 1.46 Output | 0.00044417 | 0.00044417 | 0.00044417 | 0.0 | 0.00 Modify | 0.022217 | 0.022217 | 0.022217 | 0.0 | 0.12 Other | | 1.01 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 Neighbor list builds = 152 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1570409 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570409 -404.5743 -404.5743 -136.59137 20.434104 254.45468 -684.6629 -404.5743 0 1570500 -404.57561 -404.57561 7.8585984 26.593336 -19.735679 16.718138 -404.57561 0 1570600 -404.57564 -404.57564 -1.8000586 -1.5160071 0.75211046 -4.6362793 -404.57564 0 1570700 -404.57564 -404.57564 -0.83587162 -0.82889502 -1.7741962 0.095476415 -404.57564 0 1570800 -404.57564 -404.57564 0.3272335 0.49705135 2.169156 -1.6845068 -404.57564 0 1570900 -404.57564 -404.57564 -0.26392074 -0.39274808 0.14559787 -0.54461202 -404.57564 0 1570903 -404.57564 -404.57564 -0.094224314 -0.07238926 -0.10560305 -0.10468063 -404.57564 0 Loop time of 10.7243 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 = -404.574295905 -404.575640259 -404.575640259 Force two-norm initial, final = 0.651697 0.000163414 Force max component initial, final = 0.584996 9.02097e-05 Final line search alpha, max atom move = 1 9.02097e-05 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9777 | 8.9777 | 8.9777 | 0.0 | 83.71 Neigh | 0.73758 | 0.73758 | 0.73758 | 0.0 | 6.88 Comm | 0.43299 | 0.43299 | 0.43299 | 0.0 | 4.04 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.00 Modify | 0.0011091 | 0.0011091 | 0.0011091 | 0.0 | 0.01 Other | | 0.5746 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 Neighbor list builds = 96 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1570903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1570903 -404.45014 -404.45014 241.52783 -592.91668 115.38335 1202.1168 -404.45014 0 1571000 -404.45406 -404.45406 -22.019847 -21.055116 -48.16627 3.1618437 -404.45406 0 1571100 -404.45408 -404.45408 11.897779 11.72125 30.328144 -6.3560578 -404.45408 0 1571200 -404.45408 -404.45408 -0.10954622 4.5551594 0.63860014 -5.5223982 -404.45408 0 1571300 -404.45408 -404.45408 2.1242927 0.25564483 2.1623303 3.954903 -404.45408 0 1571400 -404.45408 -404.45408 0.60770712 0.33147776 0.44241204 1.0492316 -404.45408 0 1571500 -404.45408 -404.45408 0.11947278 -0.48164123 0.39790914 0.44215045 -404.45408 0 1571600 -404.45408 -404.45408 0.39390318 0.53563301 0.50600347 0.14007307 -404.45408 0 1571700 -404.45408 -404.45408 -0.36872886 0.064771121 0.09364834 -1.264606 -404.45408 0 1571800 -404.45408 -404.45408 -0.067382884 -0.015868673 -0.040939793 -0.14534019 -404.45408 0 1571900 -404.45408 -404.45408 0.0023966524 -0.03137264 -0.01585096 0.054413557 -404.45408 0 1572000 -404.45408 -404.45408 -0.04796836 -0.12270661 0.046513844 -0.067712309 -404.45408 0 1572059 -404.45408 -404.45408 0.0040997063 0.042506236 0.0024188205 -0.032625937 -404.45408 0 Loop time of 24.1169 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 = -404.4501369 -404.454079306 -404.454079306 Force two-norm initial, final = 1.19538 4.93266e-05 Force max component initial, final = 1.027 3.63316e-05 Final line search alpha, max atom move = 1 3.63316e-05 Iterations, force evaluations = 1156 2312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.999 | 20.999 | 20.999 | 0.0 | 87.07 Neigh | 0.96693 | 0.96693 | 0.96693 | 0.0 | 4.01 Comm | 0.61894 | 0.61894 | 0.61894 | 0.0 | 2.57 Output | 0.00051761 | 0.00051761 | 0.00051761 | 0.0 | 0.00 Modify | 0.0026562 | 0.0026562 | 0.0026562 | 0.0 | 0.01 Other | | 1.529 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43322 ave 43322 max 43322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43322 Ave neighs/atom = 373.466 Neighbor list builds = 105 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 : 1572059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1572059 -404.33899 -404.33899 220.75523 -550.9592 109.93894 1103.286 -404.33899 0 1572100 -404.34214 -404.34214 -109.79864 -63.765673 -122.05857 -143.57166 -404.34214 0 1572200 -404.34229 -404.34229 2.6482217 5.4145959 0.61704534 1.9130239 -404.34229 0 1572300 -404.34229 -404.34229 0.49752799 -0.72644033 -0.11583728 2.3348616 -404.34229 0 1572400 -404.34229 -404.34229 2.2045101 2.7563759 3.4671176 0.3900367 -404.34229 0 1572500 -404.34229 -404.34229 -1.5019059 -1.1439884 -6.8342541 3.4725249 -404.34229 0 1572600 -404.34229 -404.34229 -0.20261178 0.66373473 0.57125292 -1.842823 -404.34229 0 1572700 -404.34229 -404.34229 0.11179047 0.49725136 -0.015645586 -0.14623436 -404.34229 0 1572800 -404.34229 -404.34229 -0.12449806 0.042109248 0.43920374 -0.85480716 -404.34229 0 1572900 -404.34229 -404.34229 -0.24783075 -0.32138855 -0.20684239 -0.21526131 -404.34229 0 1573000 -404.34229 -404.34229 -0.44739761 -0.55746451 -0.61339126 -0.17133705 -404.34229 0 1573100 -404.34229 -404.34229 -0.30911911 -0.41097198 -0.40225005 -0.1141353 -404.34229 0 1573200 -404.34229 -404.34229 -0.13854027 -0.19228395 -0.19161353 -0.031723323 -404.34229 0 1573300 -404.34229 -404.34229 -0.051694287 -0.078322767 -0.077995462 0.0012353678 -404.34229 0 1573400 -404.34229 -404.34229 -0.010515932 -0.020273082 -0.020155345 0.0088806322 -404.34229 0 1573500 -404.34229 -404.34229 -0.024260874 -0.013082168 -0.068943627 0.0092431721 -404.34229 0 1573600 -404.34229 -404.34229 -0.00027657593 -0.00098566863 0.024359671 -0.024203731 -404.34229 0 1573671 -404.34229 -404.34229 2.6308965e-05 0.00016541714 6.2687392e-06 -9.2758983e-05 -404.34229 0 Loop time of 33.0745 on 1 procs for 1612 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 = -404.338992218 -404.342293886 -404.342293886 Force two-norm initial, final = 1.10019 1.23168e-06 Force max component initial, final = 0.942761 2.50534e-07 Final line search alpha, max atom move = 0.5 1.25267e-07 Iterations, force evaluations = 1612 3224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.359 | 29.359 | 29.359 | 0.0 | 88.77 Neigh | 0.78518 | 0.78518 | 0.78518 | 0.0 | 2.37 Comm | 1.0099 | 1.0099 | 1.0099 | 0.0 | 3.05 Output | 0.00077748 | 0.00077748 | 0.00077748 | 0.0 | 0.00 Modify | 0.0036514 | 0.0036514 | 0.0036514 | 0.0 | 0.01 Other | | 1.916 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 Neighbor list builds = 94 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1573671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1573671 -404.24306 -404.24306 195.31535 -477.47017 103.26446 960.15176 -404.24306 0 1573700 -404.24536 -404.24536 -11.477406 -18.000584 1.1986366 -17.63027 -404.24536 0 1573800 -404.24551 -404.24551 -3.1214482 -20.669186 -2.4817767 13.786618 -404.24551 0 1573900 -404.24552 -404.24552 -6.1074026 -2.358206 -6.6958178 -9.2681841 -404.24552 0 1574000 -404.24552 -404.24552 -0.036941096 0.53335368 -1.6086736 0.96449667 -404.24552 0 1574100 -404.24552 -404.24552 0.15794778 -0.22795046 0.010311766 0.69148204 -404.24552 0 1574200 -404.24552 -404.24552 -0.14806938 -0.12073944 -0.38244356 0.058974854 -404.24552 0 1574250 -404.24552 -404.24552 0.031861977 -0.0031254615 -0.0070958 0.10580719 -404.24552 0 Loop time of 12.5255 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 = -404.243055505 -404.245518046 -404.245518046 Force two-norm initial, final = 0.957002 9.36053e-05 Force max component initial, final = 0.820631 9.04222e-05 Final line search alpha, max atom move = 1 9.04222e-05 Iterations, force evaluations = 579 1158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.717 | 10.717 | 10.717 | 0.0 | 85.56 Neigh | 0.77518 | 0.77518 | 0.77518 | 0.0 | 6.19 Comm | 0.37197 | 0.37197 | 0.37197 | 0.0 | 2.97 Output | 0.00028133 | 0.00028133 | 0.00028133 | 0.0 | 0.00 Modify | 0.0013537 | 0.0013537 | 0.0013537 | 0.0 | 0.01 Other | | 0.6598 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 102 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1574250 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1574250 -404.16616 -404.16616 158.25864 -383.54116 84.640481 773.67659 -404.16616 0 1574300 -404.1677 -404.1677 19.379732 18.216725 37.027331 2.8951398 -404.1677 0 1574400 -404.16775 -404.16775 -0.19729174 -5.7693121 6.0892965 -0.91185964 -404.16775 0 1574500 -404.16775 -404.16775 2.4983018 1.1172359 4.0999581 2.2777114 -404.16775 0 1574600 -404.16775 -404.16775 -0.5785038 -0.30533216 -2.2766245 0.84644525 -404.16775 0 1574700 -404.16775 -404.16775 0.014730768 -0.11156962 0.16856742 -0.012805503 -404.16775 0 1574800 -404.16775 -404.16775 0.27825678 0.12925466 0.15721659 0.54829909 -404.16775 0 1574900 -404.16775 -404.16775 0.11761452 -0.010957717 -0.02368119 0.38748247 -404.16775 0 1575000 -404.16775 -404.16775 -0.042928635 -0.11217538 -0.068565776 0.051955252 -404.16775 0 1575100 -404.16775 -404.16775 0.097218875 0.13016215 0.1313448 0.030149678 -404.16775 0 1575200 -404.16775 -404.16775 0.077403207 0.10886156 0.10644403 0.016904022 -404.16775 0 1575300 -404.16775 -404.16775 0.054664639 0.085051912 0.084207356 -0.0052653513 -404.16775 0 1575336 -404.16775 -404.16775 0.00025620561 -0.0017825975 -0.0016653864 0.0042166007 -404.16775 0 Loop time of 22.4902 on 1 procs for 1086 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 = -404.166158974 -404.167752401 -404.167752401 Force two-norm initial, final = 0.77064 5.64169e-06 Force max component initial, final = 0.661377 3.60427e-06 Final line search alpha, max atom move = 0.5 1.80213e-06 Iterations, force evaluations = 1086 2172 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.683 | 19.683 | 19.683 | 0.0 | 87.52 Neigh | 0.7446 | 0.7446 | 0.7446 | 0.0 | 3.31 Comm | 0.55018 | 0.55018 | 0.55018 | 0.0 | 2.45 Output | 0.00054646 | 0.00054646 | 0.00054646 | 0.0 | 0.00 Modify | 0.043171 | 0.043171 | 0.043171 | 0.0 | 0.19 Other | | 1.468 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 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 : 1575336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1575336 -404.11106 -404.11106 105.51306 -289.01826 50.857472 554.69998 -404.11106 0 1575400 -404.11186 -404.11186 -17.719818 -12.42174 -22.290233 -18.447481 -404.11186 0 1575500 -404.11187 -404.11187 -2.751436 -2.1950558 -1.0054523 -5.0537999 -404.11187 0 1575600 -404.11187 -404.11187 -2.5103671 -7.0060658 -0.10472368 -0.42031178 -404.11187 0 1575700 -404.11187 -404.11187 -2.5547475 -4.9793525 -0.8980777 -1.7868124 -404.11187 0 1575800 -404.11187 -404.11187 0.8853675 1.027446 -1.0320494 2.6607058 -404.11187 0 1575900 -404.11187 -404.11187 -0.25034145 0.80479498 -0.095818334 -1.460001 -404.11187 0 1576000 -404.11187 -404.11187 0.1944126 0.19907537 0.081488439 0.302674 -404.11187 0 1576100 -404.11187 -404.11187 -0.022495549 -0.082914362 -0.0063820034 0.021809719 -404.11187 0 1576200 -404.11187 -404.11187 9.5914124e-05 0.00012343883 7.2188091e-05 9.211545e-05 -404.11187 0 1576300 -404.11187 -404.11187 -2.7446663e-07 1.0623156e-06 -1.8828096e-06 -2.9059221e-09 -404.11187 0 1576311 -404.11187 -404.11187 1.0606172e-06 3.2983853e-07 7.1562298e-07 2.1363901e-06 -404.11187 0 Loop time of 20.5287 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 = -404.111055908 -404.111873233 -404.111873233 Force two-norm initial, final = 0.557008 1.96176e-09 Force max component initial, final = 0.474262 1.82647e-09 Final line search alpha, max atom move = 1 1.82647e-09 Iterations, force evaluations = 975 1950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.811 | 17.811 | 17.811 | 0.0 | 86.76 Neigh | 0.83518 | 0.83518 | 0.83518 | 0.0 | 4.07 Comm | 0.62993 | 0.62993 | 0.62993 | 0.0 | 3.07 Output | 0.00047708 | 0.00047708 | 0.00047708 | 0.0 | 0.00 Modify | 0.0022452 | 0.0022452 | 0.0022452 | 0.0 | 0.01 Other | | 1.25 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 Neighbor list builds = 110 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 : 1576311 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576311 -404.07934 -404.07934 80.057005 -139.78503 38.541304 341.41474 -404.07934 0 1576400 -404.07963 -404.07963 -13.299627 -13.639679 -16.241005 -10.018196 -404.07963 0 1576500 -404.07963 -404.07963 0.45511597 1.3715518 1.2788159 -1.2850198 -404.07963 0 1576600 -404.07963 -404.07963 0.078793332 -0.15920933 0.059243056 0.33634627 -404.07963 0 1576700 -404.07963 -404.07963 -0.03065247 -0.1208976 0.066466527 -0.037526335 -404.07963 0 1576800 -404.07963 -404.07963 0.0073412041 0.031683387 0.040898739 -0.050558514 -404.07963 0 1576900 -404.07963 -404.07963 0.00013697159 7.9407671e-05 0.00033360911 -2.1020181e-06 -404.07963 0 1576913 -404.07963 -404.07963 -0.00076471099 -0.00082703772 -0.00074834352 -0.00071875173 -404.07963 0 Loop time of 12.3393 on 1 procs for 602 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.079339657 -404.079631785 -404.079631785 Force two-norm initial, final = 0.329157 1.15009e-06 Force max component initial, final = 0.291937 7.07273e-07 Final line search alpha, max atom move = 1 7.07273e-07 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.139 | 11.139 | 11.139 | 0.0 | 90.27 Neigh | 0.2016 | 0.2016 | 0.2016 | 0.0 | 1.63 Comm | 0.28843 | 0.28843 | 0.28843 | 0.0 | 2.34 Output | 0.00029445 | 0.00029445 | 0.00029445 | 0.0 | 0.00 Modify | 0.021797 | 0.021797 | 0.021797 | 0.0 | 0.18 Other | | 0.688 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 30 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1576913 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1576913 -404.07181 -404.07181 16.488894 -34.358384 7.7047094 76.120356 -404.07181 0 1577000 -404.07183 -404.07183 0.35612751 -0.55987825 1.1300643 0.49819648 -404.07183 0 1577100 -404.07183 -404.07183 -1.8207689 -1.0790693 -2.5430578 -1.8401796 -404.07183 0 1577200 -404.07183 -404.07183 -0.34918219 -0.48580906 -0.34950455 -0.21223295 -404.07183 0 1577300 -404.07183 -404.07183 -0.074378168 -0.30979344 0.052978375 0.033680563 -404.07183 0 1577400 -404.07183 -404.07183 -0.086899404 -0.097642305 -0.093280489 -0.069775417 -404.07183 0 1577500 -404.07183 -404.07183 -0.0083457898 -0.0037797617 -0.0037257235 -0.017531884 -404.07183 0 1577600 -404.07183 -404.07183 0.02672415 0.020576844 0.011416034 0.04817957 -404.07183 0 1577700 -404.07183 -404.07183 -0.00013034705 -0.0004484147 0.00022618275 -0.00016880918 -404.07183 0 1577800 -404.07183 -404.07183 -2.5980602e-08 -9.923075e-08 -6.7708569e-08 8.8997512e-08 -404.07183 0 1577879 -404.07183 -404.07183 -5.9487548e-09 9.3211936e-10 2.3477071e-10 -1.9013155e-08 -404.07183 0 Loop time of 19.4557 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 = -404.071807037 -404.071834126 -404.071834126 Force two-norm initial, final = 0.0766632 2.72128e-11 Force max component initial, final = 0.0650938 1.62589e-11 Final line search alpha, max atom move = 1 1.62589e-11 Iterations, force evaluations = 966 1932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.496 | 17.496 | 17.496 | 0.0 | 89.93 Neigh | 0.10629 | 0.10629 | 0.10629 | 0.0 | 0.55 Comm | 0.47876 | 0.47876 | 0.47876 | 0.0 | 2.46 Output | 0.00044918 | 0.00044918 | 0.00044918 | 0.0 | 0.00 Modify | 0.022591 | 0.022591 | 0.022591 | 0.0 | 0.12 Other | | 1.352 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43268 ave 43268 max 43268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43268 Ave neighs/atom = 373 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 : 1577879 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1577879 -404.08865 -404.08865 -19.585772 89.651747 -7.5154203 -140.89364 -404.08865 0 1577900 -404.08872 -404.08872 -10.821374 -14.900786 -28.189076 10.62574 -404.08872 0 1578000 -404.08873 -404.08873 -0.38153644 -0.073852514 -2.953907 1.8831502 -404.08873 0 1578100 -404.08873 -404.08873 0.0019733401 -0.45996796 -0.013164794 0.47905278 -404.08873 0 1578200 -404.08873 -404.08873 1.0193377 0.51471962 1.0910083 1.4522852 -404.08873 0 1578300 -404.08873 -404.08873 -0.034287011 -0.14330521 0.032872758 0.007571421 -404.08873 0 1578400 -404.08873 -404.08873 -0.019393771 -0.0068482494 -0.044538414 -0.0067946494 -404.08873 0 1578500 -404.08873 -404.08873 -0.047005842 -0.056402483 -0.047104711 -0.037510331 -404.08873 0 1578600 -404.08873 -404.08873 0.0014513765 0.0036134906 -0.0016797434 0.0024203824 -404.08873 0 1578700 -404.08873 -404.08873 -0.012357767 -0.010265587 -0.01492214 -0.011885575 -404.08873 0 1578800 -404.08873 -404.08873 -0.01917962 -0.026577178 -0.017598909 -0.013362772 -404.08873 0 1578900 -404.08873 -404.08873 -0.0017439811 -0.00077081925 -0.0017094205 -0.0027517034 -404.08873 0 1579000 -404.08873 -404.08873 1.3014946e-05 -4.3030094e-05 -4.694102e-05 0.00012901595 -404.08873 0 1579100 -404.08873 -404.08873 2.9138153e-08 -1.4071021e-08 2.4672892e-08 7.6812587e-08 -404.08873 0 1579145 -404.08873 -404.08873 2.1076599e-08 -4.4784428e-08 3.9090797e-09 1.0410515e-07 -404.08873 0 Loop time of 25.6144 on 1 procs for 1266 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.088650709 -404.088732155 -404.088732155 Force two-norm initial, final = 0.150981 1.01676e-10 Force max component initial, final = 0.120486 8.90279e-11 Final line search alpha, max atom move = 1 8.90279e-11 Iterations, force evaluations = 1266 2532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.065 | 23.065 | 23.065 | 0.0 | 90.05 Neigh | 0.27753 | 0.27753 | 0.27753 | 0.0 | 1.08 Comm | 0.7674 | 0.7674 | 0.7674 | 0.0 | 3.00 Output | 0.00064945 | 0.00064945 | 0.00064945 | 0.0 | 0.00 Modify | 0.039588 | 0.039588 | 0.039588 | 0.0 | 0.15 Other | | 1.465 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43292 ave 43292 max 43292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43292 Ave neighs/atom = 373.207 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 : 1579145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579145 -404.12947 -404.12947 -66.682144 212.10772 -24.825211 -387.32894 -404.12947 0 1579200 -404.1299 -404.1299 8.1995153 2.5499689 19.817982 2.2305951 -404.1299 0 1579300 -404.1299 -404.1299 0.98418819 0.94674223 -2.2712172 4.2770396 -404.1299 0 1579400 -404.12991 -404.12991 0.87761484 1.7861948 0.6362055 0.2104442 -404.12991 0 1579500 -404.12991 -404.12991 0.0041651019 -0.11738466 0.13981328 -0.009933319 -404.12991 0 1579600 -404.12991 -404.12991 0.2377287 0.15338037 0.20777534 0.35203037 -404.12991 0 1579700 -404.12991 -404.12991 0.31357565 0.16677563 0.17910625 0.59484508 -404.12991 0 1579800 -404.12991 -404.12991 0.061310752 0.079818572 0.082679907 0.021433775 -404.12991 0 1579813 -404.12991 -404.12991 0.030784406 -0.009516647 -0.0094418968 0.11131176 -404.12991 0 Loop time of 13.6829 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 = -404.129467158 -404.129906952 -404.129906952 Force two-norm initial, final = 0.39366 9.6878e-05 Force max component initial, final = 0.33122 9.51916e-05 Final line search alpha, max atom move = 1 9.51916e-05 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.228 | 12.228 | 12.228 | 0.0 | 89.37 Neigh | 0.30235 | 0.30235 | 0.30235 | 0.0 | 2.21 Comm | 0.24473 | 0.24473 | 0.24473 | 0.0 | 1.79 Output | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.00 Modify | 0.0014243 | 0.0014243 | 0.0014243 | 0.0 | 0.01 Other | | 0.9061 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43300 ave 43300 max 43300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43300 Ave neighs/atom = 373.276 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 : 1579813 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1579813 -404.19323 -404.19323 -98.977137 333.65245 -39.117525 -591.46634 -404.19323 0 1579900 -404.19425 -404.19425 -7.2313988 -3.6488672 -11.022935 -7.0223939 -404.19425 0 1580000 -404.19426 -404.19426 -4.0114951 -5.3921394 -2.6875681 -3.9547779 -404.19426 0 1580100 -404.19426 -404.19426 3.2621797 0.27977376 5.6195134 3.8872518 -404.19426 0 1580200 -404.19426 -404.19426 -0.67479195 0.021870206 -0.12819273 -1.9180533 -404.19426 0 1580300 -404.19427 -404.19427 0.23784804 -1.1875756 0.66243965 1.2386801 -404.19427 0 1580400 -404.19427 -404.19427 0.21023472 0.24809881 0.27467958 0.10792578 -404.19427 0 1580500 -404.19427 -404.19427 0.11495936 0.14758346 0.15039761 0.046897019 -404.19427 0 1580540 -404.19427 -404.19427 0.10344866 0.083509189 0.14986733 0.076969455 -404.19427 0 Loop time of 15.4175 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 = -404.193234773 -404.194265032 -404.194265032 Force two-norm initial, final = 0.605099 0.000187178 Force max component initial, final = 0.505745 0.000128139 Final line search alpha, max atom move = 1 0.000128139 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.113 | 13.113 | 13.113 | 0.0 | 85.05 Neigh | 0.89604 | 0.89604 | 0.89604 | 0.0 | 5.81 Comm | 0.28162 | 0.28162 | 0.28162 | 0.0 | 1.83 Output | 0.00035071 | 0.00035071 | 0.00035071 | 0.0 | 0.00 Modify | 0.0017254 | 0.0017254 | 0.0017254 | 0.0 | 0.01 Other | | 1.125 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43324 ave 43324 max 43324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43324 Ave neighs/atom = 373.483 Neighbor list builds = 95 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 : 1580540 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1580540 -404.27768 -404.27768 -180.85975 391.34317 -100.41486 -833.50757 -404.27768 0 1580600 -404.27951 -404.27951 -43.273892 -68.978799 -102.39405 41.551174 -404.27951 0 1580700 -404.27959 -404.27959 2.9912352 6.3519855 3.3182149 -0.6964947 -404.27959 0 1580800 -404.27959 -404.27959 -0.89463817 -0.61906359 -0.63676174 -1.4280892 -404.27959 0 1580900 -404.27959 -404.27959 -0.39947654 0.35604209 -0.67539852 -0.87907318 -404.27959 0 1581000 -404.27959 -404.27959 -0.55710887 -0.033135104 -0.54504412 -1.0931474 -404.27959 0 1581100 -404.27959 -404.27959 0.33868677 0.33741571 0.22603073 0.45261387 -404.27959 0 1581200 -404.27959 -404.27959 0.023453097 -0.062589601 -0.057683353 0.19063224 -404.27959 0 1581300 -404.27959 -404.27959 0.23906183 0.21415336 0.20433832 0.2986938 -404.27959 0 1581400 -404.27959 -404.27959 0.04554379 0.020287633 0.020860637 0.095483099 -404.27959 0 1581500 -404.27959 -404.27959 0.041990061 0.068408836 0.068008519 -0.010447174 -404.27959 0 1581600 -404.27959 -404.27959 0.011846175 -0.00078657421 -0.00052213213 0.036847232 -404.27959 0 1581700 -404.27959 -404.27959 0.0018088471 -0.0086408927 -0.0084446359 0.02251207 -404.27959 0 1581800 -404.27959 -404.27959 3.0916577e-08 -1.9229506e-06 2.0320827e-06 -1.6382388e-08 -404.27959 0 1581825 -404.27959 -404.27959 2.341227e-07 -2.0787046e-06 -1.8982961e-06 4.6793688e-06 -404.27959 0 Loop time of 26.9304 on 1 procs for 1285 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.27768041 -404.279593359 -404.279593359 Force two-norm initial, final = 0.822428 5.09049e-09 Force max component initial, final = 0.712629 4.00111e-09 Final line search alpha, max atom move = 1 4.00111e-09 Iterations, force evaluations = 1285 2570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.617 | 23.617 | 23.617 | 0.0 | 87.70 Neigh | 0.93206 | 0.93206 | 0.93206 | 0.0 | 3.46 Comm | 0.80758 | 0.80758 | 0.80758 | 0.0 | 3.00 Output | 0.00067234 | 0.00067234 | 0.00067234 | 0.0 | 0.00 Modify | 0.019313 | 0.019313 | 0.019313 | 0.0 | 0.07 Other | | 1.554 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43316 ave 43316 max 43316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43316 Ave neighs/atom = 373.414 Neighbor list builds = 126 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1581825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1581825 -404.38017 -404.38017 -201.76662 474.66004 -98.022401 -981.93751 -404.38017 0 1581900 -404.3828 -404.3828 73.772231 82.123354 63.017316 76.176021 -404.3828 0 1582000 -404.38288 -404.38288 -12.56888 -13.513025 -4.9907175 -19.202898 -404.38288 0 1582100 -404.38289 -404.38289 -1.772098 2.4168727 -0.66839686 -7.06477 -404.38289 0 1582200 -404.38289 -404.38289 -0.12864775 -0.91459444 -0.8631542 1.3918054 -404.38289 0 1582300 -404.38289 -404.38289 1.9957408 1.3507787 2.4133313 2.2231123 -404.38289 0 1582400 -404.38289 -404.38289 -0.034965057 0.024094944 -0.0020105654 -0.12697955 -404.38289 0 1582500 -404.38289 -404.38289 0.018050098 0.018453314 0.033310184 0.0023867964 -404.38289 0 1582600 -404.38289 -404.38289 0.0062212922 -0.0050836266 0.010172673 0.01357483 -404.38289 0 1582700 -404.38289 -404.38289 -0.0020425775 -0.0028860572 -0.00067667513 -0.0025650001 -404.38289 0 1582733 -404.38289 -404.38289 0.0046198061 0.0035061442 0.0038694521 0.006483822 -404.38289 0 Loop time of 20.0849 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 = -404.380170142 -404.382889754 -404.382889754 Force two-norm initial, final = 0.972758 7.12866e-06 Force max component initial, final = 0.839376 5.54312e-06 Final line search alpha, max atom move = 1 5.54312e-06 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.381 | 16.381 | 16.381 | 0.0 | 81.56 Neigh | 1.8215 | 1.8215 | 1.8215 | 0.0 | 9.07 Comm | 0.67464 | 0.67464 | 0.67464 | 0.0 | 3.36 Output | 0.00046587 | 0.00046587 | 0.00046587 | 0.0 | 0.00 Modify | 0.0020971 | 0.0020971 | 0.0020971 | 0.0 | 0.01 Other | | 1.205 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43364 ave 43364 max 43364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43364 Ave neighs/atom = 373.828 Neighbor list builds = 212 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 : 1582733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1582733 -404.49602 -404.49602 -237.19971 524.301 -114.25259 -1121.6475 -404.49602 0 1582800 -404.49945 -404.49945 35.523832 25.786867 27.580441 53.204188 -404.49945 0 1582900 -404.49953 -404.49953 -4.6825788 3.0473075 5.7281221 -22.823166 -404.49953 0 1583000 -404.49954 -404.49954 0.20361016 2.6860872 -1.1119252 -0.96333162 -404.49954 0 1583100 -404.49954 -404.49954 -2.3790157 -0.29685131 -0.44752044 -6.3926754 -404.49954 0 1583200 -404.49954 -404.49954 -0.13089628 0.31251095 0.07817811 -0.7833779 -404.49954 0 1583300 -404.49954 -404.49954 0.016219754 0.10216497 -0.042735669 -0.010770037 -404.49954 0 1583400 -404.49954 -404.49954 -0.26014698 -0.16912693 -0.35310996 -0.25820404 -404.49954 0 1583500 -404.49954 -404.49954 0.10019334 0.17662155 0.16721164 -0.04325319 -404.49954 0 1583553 -404.49954 -404.49954 -0.003347648 0.0017902776 0.015496347 -0.027329569 -404.49954 0 Loop time of 17.9072 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 = -404.496023251 -404.499539979 -404.499539979 Force two-norm initial, final = 1.10347 3.47838e-05 Force max component initial, final = 0.958616 2.33602e-05 Final line search alpha, max atom move = 1 2.33602e-05 Iterations, force evaluations = 820 1640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.238 | 15.238 | 15.238 | 0.0 | 85.09 Neigh | 1.4073 | 1.4073 | 1.4073 | 0.0 | 7.86 Comm | 0.36939 | 0.36939 | 0.36939 | 0.0 | 2.06 Output | 0.00037718 | 0.00037718 | 0.00037718 | 0.0 | 0.00 Modify | 0.0018837 | 0.0018837 | 0.0018837 | 0.0 | 0.01 Other | | 0.8902 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43396 ave 43396 max 43396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43396 Ave neighs/atom = 374.103 Neighbor list builds = 168 Dangerous builds = 113 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1583553 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1583553 -404.6195 -404.6195 -233.15172 564.06134 -107.81784 -1155.6987 -404.6195 0 1583600 -404.62324 -404.62324 28.812937 70.789661 -15.588254 31.237403 -404.62324 0 1583700 -404.6234 -404.6234 1.2050513 10.212781 -16.691986 10.094359 -404.6234 0 1583800 -404.62341 -404.62341 -0.89221369 1.0632351 -2.9238948 -0.81598136 -404.62341 0 1583900 -404.62341 -404.62341 -1.6262139 0.4292596 -3.3728861 -1.9350152 -404.62341 0 1584000 -404.62341 -404.62341 -0.032100907 -0.16495361 0.52212541 -0.45347452 -404.62341 0 1584100 -404.62341 -404.62341 -0.0075499492 -0.01340692 0.02175515 -0.030998078 -404.62341 0 1584200 -404.62341 -404.62341 -0.010721399 -0.019610463 0.00061161226 -0.013165348 -404.62341 0 1584300 -404.62341 -404.62341 -2.6599212e-06 -0.00030056044 0.00018398675 0.00010859393 -404.62341 0 1584400 -404.62341 -404.62341 9.260384e-09 1.3229065e-07 -9.7281931e-08 -7.2275658e-09 -404.62341 0 1584500 -404.62341 -404.62341 8.5692212e-09 6.6967274e-09 2.7614781e-09 1.6249458e-08 -404.62341 0 1584503 -404.62341 -404.62341 1.0710001e-09 -5.3236715e-09 3.7103347e-09 4.8263371e-09 -404.62341 0 Loop time of 19.9155 on 1 procs for 950 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.619495597 -404.623406362 -404.623406362 Force two-norm initial, final = 1.1464 1.17233e-11 Force max component initial, final = 0.987492 4.54657e-12 Final line search alpha, max atom move = 1 4.54657e-12 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.554 | 17.554 | 17.554 | 0.0 | 88.14 Neigh | 0.69263 | 0.69263 | 0.69263 | 0.0 | 3.48 Comm | 0.36347 | 0.36347 | 0.36347 | 0.0 | 1.83 Output | 0.00046849 | 0.00046849 | 0.00046849 | 0.0 | 0.00 Modify | 0.022627 | 0.022627 | 0.022627 | 0.0 | 0.11 Other | | 1.282 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43432 ave 43432 max 43432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43432 Ave neighs/atom = 374.414 Neighbor list builds = 96 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1584503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1584503 -404.74336 -404.74336 -228.71512 536.88092 -95.090176 -1127.9361 -404.74336 0 1584600 -404.74716 -404.74716 23.78632 -6.0169513 74.174138 3.2017749 -404.74716 0 1584700 -404.74723 -404.74723 -9.0058196 5.2580694 -34.47732 2.201792 -404.74723 0 1584800 -404.74723 -404.74723 -1.446548 1.8255897 -1.7087067 -4.456527 -404.74723 0 1584900 -404.74723 -404.74723 1.0146862 2.3303771 1.2150248 -0.50134332 -404.74723 0 1585000 -404.74723 -404.74723 -0.57955622 0.34513622 -0.93587555 -1.1479293 -404.74723 0 1585100 -404.74723 -404.74723 0.66225121 1.3340863 0.59072557 0.061941795 -404.74723 0 1585200 -404.74723 -404.74723 -0.091821132 -0.14639992 -0.11518754 -0.013875938 -404.74723 0 1585300 -404.74723 -404.74723 0.0051213654 -0.04344499 0.049492225 0.0093168618 -404.74723 0 1585400 -404.74723 -404.74723 2.4520405e-05 -0.010394993 0.037815178 -0.027346624 -404.74723 0 1585500 -404.74723 -404.74723 -0.00068619229 0.01995902 0.01608569 -0.038103287 -404.74723 0 1585600 -404.74723 -404.74723 0.0029730513 -0.00037210938 0.0079243457 0.0013669176 -404.74723 0 1585700 -404.74723 -404.74723 0.0040025088 0.0043568172 0.0025103525 0.0051403568 -404.74723 0 1585800 -404.74723 -404.74723 0.00093440976 0.0014277163 0.00022075576 0.0011547572 -404.74723 0 1585900 -404.74723 -404.74723 0.00034862149 0.0013616904 0.0014218686 -0.0017376945 -404.74723 0 1585906 -404.74723 -404.74723 0.00044253649 0.00096126714 0.00019929749 0.00016704483 -404.74723 0 Loop time of 29.5837 on 1 procs for 1403 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.743358094 -404.747231724 -404.747231724 Force two-norm initial, final = 1.11477 1.44918e-06 Force max component initial, final = 0.963562 8.20782e-07 Final line search alpha, max atom move = 1 8.20782e-07 Iterations, force evaluations = 1403 2806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.925 | 25.925 | 25.925 | 0.0 | 87.63 Neigh | 1.2364 | 1.2364 | 1.2364 | 0.0 | 4.18 Comm | 0.68335 | 0.68335 | 0.68335 | 0.0 | 2.31 Output | 0.00068831 | 0.00068831 | 0.00068831 | 0.0 | 0.00 Modify | 0.0032473 | 0.0032473 | 0.0032473 | 0.0 | 0.01 Other | | 1.735 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43464 ave 43464 max 43464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43464 Ave neighs/atom = 374.69 Neighbor list builds = 142 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 : 1585906 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1585906 -404.85897 -404.85897 -224.63368 477.8402 -94.660074 -1057.0812 -404.85897 0 1586000 -404.86233 -404.86233 -36.551004 -8.6249152 -42.271215 -58.756883 -404.86233 0 1586100 -404.86239 -404.86239 4.0076 1.3151922 5.557337 5.1502709 -404.86239 0 1586200 -404.8624 -404.8624 0.34365815 0.86934228 1.1084207 -0.94678858 -404.8624 0 1586300 -404.8624 -404.8624 1.2146354 2.1238317 0.84422783 0.6758466 -404.8624 0 1586400 -404.8624 -404.8624 -0.59854327 -0.86889943 -0.014682708 -0.91204766 -404.8624 0 1586500 -404.8624 -404.8624 -0.015719299 -0.039928348 -0.20222301 0.19499347 -404.8624 0 1586600 -404.8624 -404.8624 -0.021622306 -0.028318928 -0.034672538 -0.0018754527 -404.8624 0 1586700 -404.8624 -404.8624 0.0026184555 -0.0004597175 0.00338244 0.0049326439 -404.8624 0 1586800 -404.8624 -404.8624 -8.3465554e-06 4.8518511e-06 -7.6171411e-06 -2.2274376e-05 -404.8624 0 1586887 -404.8624 -404.8624 8.7495349e-10 -1.5852247e-08 -8.9215256e-09 2.7398633e-08 -404.8624 0 Loop time of 20.7209 on 1 procs for 981 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.858973822 -404.862396686 -404.862396686 Force two-norm initial, final = 1.03542 5.18421e-11 Force max component initial, final = 0.902851 2.34049e-11 Final line search alpha, max atom move = 1 2.34049e-11 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.119 | 18.119 | 18.119 | 0.0 | 87.45 Neigh | 0.63049 | 0.63049 | 0.63049 | 0.0 | 3.04 Comm | 0.44469 | 0.44469 | 0.44469 | 0.0 | 2.15 Output | 0.0004921 | 0.0004921 | 0.0004921 | 0.0 | 0.00 Modify | 0.022662 | 0.022662 | 0.022662 | 0.0 | 0.11 Other | | 1.503 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43436 ave 43436 max 43436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43436 Ave neighs/atom = 374.448 Neighbor list builds = 100 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1586887 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1586887 -404.95665 -404.95665 -172.29572 402.66071 -56.904544 -862.64334 -404.95665 0 1586900 -404.95843 -404.95843 -52.162074 76.147779 -154.59898 -78.035022 -404.95843 0 1587000 -404.959 -404.959 40.657215 27.349655 45.18343 49.438561 -404.959 0 1587100 -404.95902 -404.95902 -0.50090384 1.9709421 -0.14760247 -3.3260512 -404.95902 0 1587200 -404.95902 -404.95902 -1.1081055 -0.57589972 -0.41867371 -2.3297432 -404.95902 0 1587300 -404.95902 -404.95902 -0.14409826 0.42142298 0.30555688 -1.1592746 -404.95902 0 1587400 -404.95902 -404.95902 0.7290207 0.64584397 0.18329765 1.3579205 -404.95902 0 1587500 -404.95902 -404.95902 -0.74079222 -0.0039301133 0.096243846 -2.3146904 -404.95902 0 1587600 -404.95902 -404.95902 0.0080739983 -0.021367497 0.022089291 0.0235002 -404.95902 0 1587700 -404.95902 -404.95902 -0.05842207 -0.067797289 -0.061339659 -0.046129263 -404.95902 0 1587800 -404.95902 -404.95902 -0.0053109229 -0.0060440073 -0.0028774129 -0.0070113483 -404.95902 0 1587900 -404.95902 -404.95902 -0.003271631 -0.0096542014 0.003081809 -0.0032425006 -404.95902 0 1588000 -404.95902 -404.95902 -0.0019445481 -0.00030742053 -0.0018986908 -0.0036275328 -404.95902 0 1588100 -404.95902 -404.95902 1.8490262e-08 -2.557663e-08 -5.9589765e-08 1.4063718e-07 -404.95902 0 1588200 -404.95902 -404.95902 4.4931377e-11 -1.5229994e-08 3.2453829e-08 -1.7089041e-08 -404.95902 0 1588231 -404.95902 -404.95902 3.014322e-08 5.05042e-08 1.0611552e-08 2.9313908e-08 -404.95902 0 Loop time of 28.1484 on 1 procs for 1344 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.956652674 -404.959022614 -404.959022614 Force two-norm initial, final = 0.849701 5.23896e-11 Force max component initial, final = 0.736635 4.31099e-11 Final line search alpha, max atom move = 1 4.31099e-11 Iterations, force evaluations = 1344 2688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.852 | 24.852 | 24.852 | 0.0 | 88.29 Neigh | 0.94662 | 0.94662 | 0.94662 | 0.0 | 3.36 Comm | 0.63379 | 0.63379 | 0.63379 | 0.0 | 2.25 Output | 0.0006876 | 0.0006876 | 0.0006876 | 0.0 | 0.00 Modify | 0.043843 | 0.043843 | 0.043843 | 0.0 | 0.16 Other | | 1.672 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43428 ave 43428 max 43428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43428 Ave neighs/atom = 374.379 Neighbor list builds = 110 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1588231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588231 -405.02663 -405.02663 -130.91241 250.76487 -27.619723 -615.88237 -405.02663 0 1588300 -405.02781 -405.02781 16.769796 -20.126076 55.071247 15.364217 -405.02781 0 1588400 -405.02785 -405.02785 2.4074719 0.19786205 -1.4859677 8.5105213 -405.02785 0 1588500 -405.02786 -405.02786 -2.4946406 0.32346069 -4.7405521 -3.0668304 -405.02786 0 1588600 -405.02786 -405.02786 -0.77068655 -1.22052 -0.80150005 -0.29003959 -405.02786 0 1588700 -405.02786 -405.02786 1.103251 1.3104318 0.48134902 1.5179722 -405.02786 0 1588800 -405.02786 -405.02786 -0.0011811632 0.018318611 -0.055228554 0.033366453 -405.02786 0 1588900 -405.02786 -405.02786 -0.00097929919 -0.0015759621 -0.00018074421 -0.0011811913 -405.02786 0 1588996 -405.02786 -405.02786 5.8617979e-08 2.8868581e-07 -1.3347877e-07 2.0646896e-08 -405.02786 0 Loop time of 16.6139 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 = energy tolerance Energy initial, next-to-last, final = -405.026632859 -405.027860366 -405.027860366 Force two-norm initial, final = 0.594417 1.27028e-09 Force max component initial, final = 0.525839 2.68567e-10 Final line search alpha, max atom move = 1 2.68567e-10 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.327 | 14.327 | 14.327 | 0.0 | 86.24 Neigh | 1.1137 | 1.1137 | 1.1137 | 0.0 | 6.70 Comm | 0.28387 | 0.28387 | 0.28387 | 0.0 | 1.71 Output | 0.020708 | 0.020708 | 0.020708 | 0.0 | 0.12 Modify | 0.0017638 | 0.0017638 | 0.0017638 | 0.0 | 0.01 Other | | 0.8668 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43432 ave 43432 max 43432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43432 Ave neighs/atom = 374.414 Neighbor list builds = 134 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 : 1588996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1588996 -405.06136 -405.06136 -63.577555 94.435838 17.326972 -302.49548 -405.06136 0 1589000 -405.06155 -405.06155 166.8102 105.31471 247.08854 148.02734 -405.06155 0 1589100 -405.06168 -405.06168 5.7866346 11.205279 -1.9178027 8.0724272 -405.06168 0 1589200 -405.06168 -405.06168 -0.051771946 -0.64124861 -3.7238 4.2097327 -405.06168 0 1589300 -405.06168 -405.06168 0.28079806 -2.1072532 2.5368662 0.41278115 -405.06168 0 1589400 -405.06168 -405.06168 -0.28370508 -0.18635562 -0.078223793 -0.58653582 -405.06168 0 1589500 -405.06168 -405.06168 -0.11567513 -0.42685138 -0.2840745 0.36390047 -405.06168 0 1589600 -405.06168 -405.06168 0.02263057 -0.031071959 0.07398025 0.024983419 -405.06168 0 1589700 -405.06168 -405.06168 0.0022243526 -0.090866844 0.013440317 0.084099585 -405.06168 0 1589779 -405.06168 -405.06168 5.7778253e-06 -0.00043502678 0.00046385732 -1.1497061e-05 -405.06168 0 Loop time of 16.1767 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 = -405.061364893 -405.061681253 -405.061681253 Force two-norm initial, final = 0.285255 5.46595e-07 Force max component initial, final = 0.258242 3.95981e-07 Final line search alpha, max atom move = 1 3.95981e-07 Iterations, force evaluations = 783 1566 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.141 | 14.141 | 14.141 | 0.0 | 87.42 Neigh | 0.2927 | 0.2927 | 0.2927 | 0.0 | 1.81 Comm | 0.49522 | 0.49522 | 0.49522 | 0.0 | 3.06 Output | 0.00037503 | 0.00037503 | 0.00037503 | 0.0 | 0.00 Modify | 0.022239 | 0.022239 | 0.022239 | 0.0 | 0.14 Other | | 1.225 | | | 7.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43414 ave 43414 max 43414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43414 Ave neighs/atom = 374.259 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 : 1589779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1589779 -405.0573 -405.0573 3.7788111 -81.294698 62.314241 30.316891 -405.0573 0 1589800 -405.05733 -405.05733 -2.3786746 -0.47169196 -3.0442122 -3.6201198 -405.05733 0 1589900 -405.05733 -405.05733 -0.55549991 -1.4443967 -0.8606558 0.63855277 -405.05733 0 1590000 -405.05733 -405.05733 -0.28282847 0.32697394 -0.30719922 -0.86826014 -405.05733 0 1590100 -405.05733 -405.05733 0.1283062 0.23950434 0.20786582 -0.06245157 -405.05733 0 1590200 -405.05733 -405.05733 0.00030402377 0.014052832 0.0116346 -0.024775362 -405.05733 0 1590289 -405.05733 -405.05733 0.0011922591 -0.0013096895 0.014051145 -0.0091646779 -405.05733 0 Loop time of 10.4509 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 = -405.057298691 -405.05733413 -405.05733413 Force two-norm initial, final = 0.0960825 1.45018e-05 Force max component initial, final = 0.0693982 1.19945e-05 Final line search alpha, max atom move = 1 1.19945e-05 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1762 | 9.1762 | 9.1762 | 0.0 | 87.80 Neigh | 0.11073 | 0.11073 | 0.11073 | 0.0 | 1.06 Comm | 0.26276 | 0.26276 | 0.26276 | 0.0 | 2.51 Output | 0.020639 | 0.020639 | 0.020639 | 0.0 | 0.20 Modify | 0.0011644 | 0.0011644 | 0.0011644 | 0.0 | 0.01 Other | | 0.8794 | | | 8.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43438 ave 43438 max 43438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43438 Ave neighs/atom = 374.466 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 : 1590289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1590289 -405.01558 -405.01558 79.342903 -255.60378 110.30585 383.32664 -405.01558 0 1590300 -405.01596 -405.01596 81.271928 48.84217 79.280462 115.69315 -405.01596 0 1590400 -405.01607 -405.01607 2.4091431 5.282638 2.0426894 -0.097898153 -405.01607 0 1590500 -405.01607 -405.01607 -1.5209885 -2.4302994 -2.4952807 0.36261443 -405.01607 0 1590600 -405.01607 -405.01607 0.073507372 -0.18104894 -0.94143048 1.3430015 -405.01607 0 1590700 -405.01607 -405.01607 0.097617246 0.44665078 0.20802212 -0.36182117 -405.01607 0 1590800 -405.01607 -405.01607 -0.011471346 -0.041084194 -0.045219318 0.051889475 -405.01607 0 1590900 -405.01607 -405.01607 0.0081171022 0.0052210636 0.017451516 0.0016787272 -405.01607 0 1591000 -405.01607 -405.01607 0.02498555 0.024221994 0.024434707 0.026299949 -405.01607 0 1591100 -405.01607 -405.01607 -1.093021e-06 -1.0471245e-06 -1.1894982e-06 -1.0424402e-06 -405.01607 0 1591134 -405.01607 -405.01607 -1.0098495e-07 -9.4094045e-08 -1.0130627e-07 -1.0755453e-07 -405.01607 0 Loop time of 17.5938 on 1 procs for 845 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.015579077 -405.016074116 -405.016074116 Force two-norm initial, final = 0.41945 2.23728e-10 Force max component initial, final = 0.327233 9.1809e-11 Final line search alpha, max atom move = 1 9.1809e-11 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.624 | 15.624 | 15.624 | 0.0 | 88.80 Neigh | 0.56846 | 0.56846 | 0.56846 | 0.0 | 3.23 Comm | 0.38428 | 0.38428 | 0.38428 | 0.0 | 2.18 Output | 0.00042915 | 0.00042915 | 0.00042915 | 0.0 | 0.00 Modify | 0.022409 | 0.022409 | 0.022409 | 0.0 | 0.13 Other | | 0.9942 | | | 5.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1591134 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1591134 -404.94208 -404.94208 136.20571 -399.70211 143.69645 664.62278 -404.94208 0 1591200 -404.94347 -404.94347 -9.9916694 -29.068351 31.315442 -32.222099 -404.94347 0 1591300 -404.94351 -404.94351 -5.14065 -6.0637536 1.0231594 -10.381356 -404.94351 0 1591400 -404.94351 -404.94351 -0.37800416 -0.10226962 -4.2535564 3.2218135 -404.94351 0 1591500 -404.94351 -404.94351 -0.13822189 -1.6542888 0.79966437 0.43995871 -404.94351 0 1591600 -404.94352 -404.94352 -0.29982503 -0.42348305 -0.20994052 -0.26605152 -404.94352 0 1591700 -404.94352 -404.94352 0.084160947 0.12208638 0.11864022 0.011756238 -404.94352 0 1591800 -404.94352 -404.94352 0.0045213765 -0.029600911 0.085909291 -0.042744251 -404.94352 0 1591900 -404.94352 -404.94352 -0.01004173 -0.0058612644 -0.02541505 0.0011511249 -404.94352 0 1592000 -404.94352 -404.94352 -0.0092311369 -0.0027563684 -0.0061974172 -0.018739625 -404.94352 0 1592100 -404.94352 -404.94352 0.003318934 0.006726161 0.0034584202 -0.00022777923 -404.94352 0 1592200 -404.94352 -404.94352 -1.6191534e-05 0.00012969994 -0.00011536688 -6.2907661e-05 -404.94352 0 1592300 -404.94352 -404.94352 3.4936233e-09 -3.2428568e-08 9.5808006e-09 3.3328638e-08 -404.94352 0 1592379 -404.94352 -404.94352 1.2124317e-10 -9.6739114e-10 -1.059881e-10 1.4371088e-09 -404.94352 0 Loop time of 25.7682 on 1 procs for 1245 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.942080978 -404.94351509 -404.94351509 Force two-norm initial, final = 0.70042 2.85877e-12 Force max component initial, final = 0.5674 1.22674e-12 Final line search alpha, max atom move = 1 1.22674e-12 Iterations, force evaluations = 1245 2490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.215 | 23.215 | 23.215 | 0.0 | 90.09 Neigh | 0.62482 | 0.62482 | 0.62482 | 0.0 | 2.42 Comm | 0.56135 | 0.56135 | 0.56135 | 0.0 | 2.18 Output | 0.00055289 | 0.00055289 | 0.00055289 | 0.0 | 0.00 Modify | 0.0028479 | 0.0028479 | 0.0028479 | 0.0 | 0.01 Other | | 1.363 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43407 ave 43407 max 43407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43407 Ave neighs/atom = 374.198 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 : 1592379 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1592379 -404.84547 -404.84547 190.99846 -510.14558 177.75504 905.38593 -404.84547 0 1592400 -404.84767 -404.84767 -4.4113464 34.859388 -34.592336 -13.501091 -404.84767 0 1592500 -404.84793 -404.84793 3.0547353 -6.7933502 -8.3055536 24.26311 -404.84793 0 1592600 -404.84795 -404.84795 1.2608272 2.6265191 1.0371984 0.11876418 -404.84795 0 1592700 -404.84795 -404.84795 0.78067196 0.42851942 2.3246143 -0.4111178 -404.84795 0 1592800 -404.84795 -404.84795 0.014948096 0.14992741 -0.32537301 0.22028988 -404.84795 0 1592900 -404.84795 -404.84795 -0.065083423 -0.02099423 -0.026570148 -0.14768589 -404.84795 0 1593000 -404.84795 -404.84795 -0.00036720709 -0.0013589048 -0.040613816 0.040871099 -404.84795 0 1593100 -404.84795 -404.84795 -0.0078679933 -0.0046158279 -0.0059035898 -0.013084562 -404.84795 0 1593200 -404.84795 -404.84795 -0.0011953519 -0.0028907136 -0.0012539795 0.00055863731 -404.84795 0 1593300 -404.84795 -404.84795 -0.0011589599 -0.0015553842 -0.0024090829 0.00048758737 -404.84795 0 1593400 -404.84795 -404.84795 -0.0024765385 -0.0021417937 -0.0048682132 -0.00041960869 -404.84795 0 1593500 -404.84795 -404.84795 1.2061643e-05 -7.5220606e-05 -6.8705205e-05 0.00018011074 -404.84795 0 1593557 -404.84795 -404.84795 -7.206474e-08 -4.8037953e-09 -4.8737056e-07 2.7598013e-07 -404.84795 0 Loop time of 24.6044 on 1 procs for 1178 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.845468914 -404.847952706 -404.847952706 Force two-norm initial, final = 0.935562 4.80301e-10 Force max component initial, final = 0.773027 4.1613e-10 Final line search alpha, max atom move = 1 4.1613e-10 Iterations, force evaluations = 1178 2356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.623 | 21.623 | 21.623 | 0.0 | 87.88 Neigh | 0.82981 | 0.82981 | 0.82981 | 0.0 | 3.37 Comm | 0.72622 | 0.72622 | 0.72622 | 0.0 | 2.95 Output | 0.00056148 | 0.00056148 | 0.00056148 | 0.0 | 0.00 Modify | 0.019015 | 0.019015 | 0.019015 | 0.0 | 0.08 Other | | 1.406 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43419 ave 43419 max 43419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43419 Ave neighs/atom = 374.302 Neighbor list builds = 106 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1593557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1593557 -404.73568 -404.73568 218.98605 -574.69385 189.98061 1041.6714 -404.73568 0 1593600 -404.73866 -404.73866 28.629135 85.054349 3.3813103 -2.5482541 -404.73866 0 1593700 -404.73886 -404.73886 -18.809653 -22.11549 -40.103952 5.7904825 -404.73886 0 1593800 -404.73888 -404.73888 -9.9967353 -1.9908574 -14.137114 -13.862235 -404.73888 0 1593900 -404.73888 -404.73888 -0.38053207 -0.069618588 1.1240733 -2.1960509 -404.73888 0 1594000 -404.73888 -404.73888 -0.56060446 0.20884747 -2.2837291 0.39306823 -404.73888 0 1594100 -404.73888 -404.73888 -0.1685228 0.25046765 -0.18777126 -0.5682648 -404.73888 0 1594200 -404.73888 -404.73888 0.022074031 0.082485262 0.045608729 -0.061871899 -404.73888 0 1594300 -404.73888 -404.73888 0.003053055 0.032134383 -0.018817724 -0.0041574944 -404.73888 0 1594400 -404.73888 -404.73888 -3.5513032e-06 1.2392669e-05 -9.5152664e-06 -1.3531312e-05 -404.73888 0 1594500 -404.73888 -404.73888 3.4156054e-08 6.5348443e-09 2.7334494e-09 9.3199867e-08 -404.73888 0 1594600 -404.73888 -404.73888 -1.0337472e-08 1.532962e-08 -1.9929378e-08 -2.6412659e-08 -404.73888 0 1594666 -404.73888 -404.73888 -1.4636903e-09 1.5572618e-09 -3.1744359e-09 -2.7738968e-09 -404.73888 0 Loop time of 23.3876 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 = -404.735683242 -404.738882212 -404.738882212 Force two-norm initial, final = 1.06942 7.13316e-12 Force max component initial, final = 0.889527 2.71088e-12 Final line search alpha, max atom move = 1 2.71088e-12 Iterations, force evaluations = 1109 2218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.569 | 20.569 | 20.569 | 0.0 | 87.95 Neigh | 1.0575 | 1.0575 | 1.0575 | 0.0 | 4.52 Comm | 0.5015 | 0.5015 | 0.5015 | 0.0 | 2.14 Output | 0.00057387 | 0.00057387 | 0.00057387 | 0.0 | 0.00 Modify | 0.0026405 | 0.0026405 | 0.0026405 | 0.0 | 0.01 Other | | 1.257 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43366 ave 43366 max 43366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43366 Ave neighs/atom = 373.845 Neighbor list builds = 116 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 : 1594666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1594666 -404.62219 -404.62219 222.80243 -617.37681 183.70054 1102.0836 -404.62219 0 1594700 -404.62538 -404.62538 -76.839185 -84.826959 -89.654389 -56.036206 -404.62538 0 1594800 -404.62561 -404.62561 -1.3910291 -5.9785454 -11.583588 13.389046 -404.62561 0 1594900 -404.62563 -404.62563 -9.0369662 -2.2590558 -26.496568 1.6447256 -404.62563 0 1595000 -404.62564 -404.62564 -1.2161911 0.027570112 -2.6912017 -0.98494158 -404.62564 0 1595100 -404.62564 -404.62564 -0.00047768735 2.9632407 -2.8596859 -0.10498784 -404.62564 0 1595200 -404.62564 -404.62564 0.16436886 0.79498985 -0.0082706633 -0.29361261 -404.62564 0 1595300 -404.62564 -404.62564 0.14926953 0.18409709 0.18214301 0.081568499 -404.62564 0 1595400 -404.62564 -404.62564 0.050474453 0.1303709 0.034609554 -0.013557092 -404.62564 0 1595500 -404.62564 -404.62564 0.0010226671 0.057647653 -0.021108564 -0.033471088 -404.62564 0 1595600 -404.62564 -404.62564 -0.0032001555 -0.002313819 -0.0019604604 -0.0053261873 -404.62564 0 1595617 -404.62564 -404.62564 -0.007725213 -0.0098880886 -0.0050432026 -0.0082443477 -404.62564 0 Loop time of 20.3076 on 1 procs for 951 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.622191141 -404.62563578 -404.62563578 Force two-norm initial, final = 1.1318 1.36016e-05 Force max component initial, final = 0.941283 8.44955e-06 Final line search alpha, max atom move = 1 8.44955e-06 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.47 | 17.47 | 17.47 | 0.0 | 86.03 Neigh | 1.0933 | 1.0933 | 1.0933 | 0.0 | 5.38 Comm | 0.61309 | 0.61309 | 0.61309 | 0.0 | 3.02 Output | 0.00048065 | 0.00048065 | 0.00048065 | 0.0 | 0.00 Modify | 0.0021932 | 0.0021932 | 0.0021932 | 0.0 | 0.01 Other | | 1.128 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 Neighbor list builds = 134 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1595617 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1595617 -404.51305 -404.51305 216.99756 -594.64493 172.20893 1073.4287 -404.51305 0 1595700 -404.51622 -404.51622 -7.2997344 -11.369629 -5.2702328 -5.2593411 -404.51622 0 1595800 -404.51624 -404.51624 7.2725658 -0.52015168 12.575774 9.7620754 -404.51624 0 1595900 -404.51624 -404.51624 6.1745127 9.9992894 5.1330045 3.3912443 -404.51624 0 1596000 -404.51624 -404.51624 -0.51275564 0.51762252 -0.66471678 -1.3911727 -404.51624 0 1596100 -404.51624 -404.51624 -0.62455043 -0.8939242 -0.5739805 -0.4057466 -404.51624 0 1596200 -404.51624 -404.51624 0.14506515 -0.45871101 -0.34924342 1.2431499 -404.51624 0 1596300 -404.51624 -404.51624 -0.0067874252 -0.02561243 -0.02413305 0.029383204 -404.51624 0 1596340 -404.51624 -404.51624 -0.036539399 0.013375598 -0.049594183 -0.073399612 -404.51624 0 Loop time of 15.1642 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 = -404.513049906 -404.516243654 -404.516243654 Force two-norm initial, final = 1.09856 8.45478e-05 Force max component initial, final = 0.916988 6.26933e-05 Final line search alpha, max atom move = 1 6.26933e-05 Iterations, force evaluations = 723 1446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.195 | 13.195 | 13.195 | 0.0 | 87.01 Neigh | 0.6401 | 0.6401 | 0.6401 | 0.0 | 4.22 Comm | 0.41309 | 0.41309 | 0.41309 | 0.0 | 2.72 Output | 0.00034404 | 0.00034404 | 0.00034404 | 0.0 | 0.00 Modify | 0.0016813 | 0.0016813 | 0.0016813 | 0.0 | 0.01 Other | | 0.9144 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43346 ave 43346 max 43346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43346 Ave neighs/atom = 373.672 Neighbor list builds = 76 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1596340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1596340 -404.41475 -404.41475 194.4879 -535.9887 153.5087 965.9437 -404.41475 0 1596400 -404.41724 -404.41724 -26.645818 -12.925317 -10.178287 -56.833851 -404.41724 0 1596500 -404.41733 -404.41733 -0.42020495 0.38907202 0.82215914 -2.471846 -404.41733 0 1596600 -404.41733 -404.41733 1.4759972 0.52819893 4.0230411 -0.12324838 -404.41733 0 1596700 -404.41733 -404.41733 -3.3715778 -2.0600304 -3.513685 -4.541018 -404.41733 0 1596800 -404.41733 -404.41733 -1.2348059 1.7944192 -4.4775566 -1.0212803 -404.41733 0 1596900 -404.41733 -404.41733 0.1234097 -1.0366794 -0.087757996 1.4946664 -404.41733 0 1597000 -404.41733 -404.41733 -0.49811154 -1.0856163 -0.6156917 0.2069734 -404.41733 0 1597100 -404.41733 -404.41733 -0.00096322013 -0.09792656 0.076725126 0.018311773 -404.41733 0 1597200 -404.41733 -404.41733 -0.020661798 0.12231854 0.059308508 -0.24361244 -404.41733 0 1597300 -404.41733 -404.41733 -0.17447253 -0.088243827 -0.26800073 -0.16717303 -404.41733 0 1597400 -404.41733 -404.41733 0.00049245419 0.016398477 -0.013275486 -0.0016456289 -404.41733 0 1597500 -404.41733 -404.41733 5.9840102e-06 1.0169199e-05 -2.7587411e-07 8.0587054e-06 -404.41733 0 1597548 -404.41733 -404.41733 -2.188411e-08 -6.2472881e-08 8.1774052e-09 -1.1356855e-08 -404.41733 0 Loop time of 25.2162 on 1 procs for 1208 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.414754389 -404.417332786 -404.417332786 Force two-norm initial, final = 0.989165 5.9328e-11 Force max component initial, final = 0.82532 5.33995e-11 Final line search alpha, max atom move = 1 5.33995e-11 Iterations, force evaluations = 1208 2416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.423 | 22.423 | 22.423 | 0.0 | 88.92 Neigh | 0.77331 | 0.77331 | 0.77331 | 0.0 | 3.07 Comm | 0.65954 | 0.65954 | 0.65954 | 0.0 | 2.62 Output | 0.00057602 | 0.00057602 | 0.00057602 | 0.0 | 0.00 Modify | 0.023182 | 0.023182 | 0.023182 | 0.0 | 0.09 Other | | 1.337 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 104 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1597548 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1597548 -404.33203 -404.33203 165.1607 -449.74359 127.59999 817.62571 -404.33203 0 1597600 -404.33378 -404.33378 -18.311688 -31.478971 -4.0668924 -19.3892 -404.33378 0 1597700 -404.33385 -404.33385 4.8663025 1.2697557 5.1495423 8.1796094 -404.33385 0 1597800 -404.33385 -404.33385 0.34977869 1.1841133 0.86325988 -0.99803709 -404.33385 0 1597900 -404.33385 -404.33385 -0.19430889 -0.52789809 -0.51665788 0.46162929 -404.33385 0 1598000 -404.33385 -404.33385 -0.32343112 0.99293636 -0.4992561 -1.4639736 -404.33385 0 1598100 -404.33385 -404.33385 -0.076564904 -0.28029558 0.016670328 0.033930542 -404.33385 0 1598124 -404.33385 -404.33385 -0.023169074 -0.14927897 0.159974 -0.080202256 -404.33385 0 Loop time of 12.6097 on 1 procs for 576 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -404.332030301 -404.333853529 -404.333853529 Force two-norm initial, final = 0.83523 0.000247971 Force max component initial, final = 0.698713 0.000136718 Final line search alpha, max atom move = 0.125 1.70897e-05 Iterations, force evaluations = 576 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.723 | 10.723 | 10.723 | 0.0 | 85.04 Neigh | 0.77432 | 0.77432 | 0.77432 | 0.0 | 6.14 Comm | 0.34018 | 0.34018 | 0.34018 | 0.0 | 2.70 Output | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.00 Modify | 0.0013375 | 0.0013375 | 0.0013375 | 0.0 | 0.01 Other | | 0.7701 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 Neighbor list builds = 110 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1598124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1598124 -404.26844 -404.26844 131.07603 -341.12958 103.66364 630.69404 -404.26844 0 1598200 -404.2695 -404.2695 18.053175 15.824754 -3.751952 42.086722 -404.2695 0 1598300 -404.26952 -404.26952 1.4560878 1.1144406 7.4684854 -4.2146626 -404.26952 0 1598400 -404.26952 -404.26952 1.1290862 -4.1728476 4.0738227 3.4862834 -404.26952 0 1598500 -404.26953 -404.26953 -1.0487999 0.63850698 -2.2133787 -1.571528 -404.26953 0 1598600 -404.26953 -404.26953 -0.22344813 0.34855821 0.26721629 -1.2861189 -404.26953 0 1598700 -404.26953 -404.26953 0.15051179 -0.060652191 -0.14318947 0.65537702 -404.26953 0 1598800 -404.26953 -404.26953 -0.014342375 0.17673635 -0.18446993 -0.035293544 -404.26953 0 1598900 -404.26953 -404.26953 -1.1977946 -1.3493531 -1.2463811 -0.99764961 -404.26953 0 1599000 -404.26953 -404.26953 0.14898034 0.6169881 0.53424869 -0.70429576 -404.26953 0 1599100 -404.26953 -404.26953 -0.32565332 -0.24931685 -0.29975547 -0.42788763 -404.26953 0 1599200 -404.26953 -404.26953 0.59435999 0.77148023 0.78397496 0.22762477 -404.26953 0 1599300 -404.26953 -404.26953 0.05069349 -0.019930311 0.061067283 0.1109435 -404.26953 0 1599400 -404.26953 -404.26953 0.024172032 -0.0028150121 0.14580519 -0.070474087 -404.26953 0 1599500 -404.26953 -404.26953 0.023515557 -0.025872892 0.051642757 0.044776807 -404.26953 0 1599600 -404.26953 -404.26953 -0.020541418 -0.028135784 -0.025259435 -0.0082290356 -404.26953 0 1599625 -404.26953 -404.26953 -0.012830237 0.0058686451 0.0043712034 -0.048730559 -404.26953 0 Loop time of 31.1532 on 1 procs for 1501 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.268437673 -404.269526448 -404.269526448 Force two-norm initial, final = 0.64251 4.23958e-05 Force max component initial, final = 0.539054 4.16522e-05 Final line search alpha, max atom move = 1 4.16522e-05 Iterations, force evaluations = 1501 3005 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.325 | 27.325 | 27.325 | 0.0 | 87.71 Neigh | 0.97243 | 0.97243 | 0.97243 | 0.0 | 3.12 Comm | 0.66589 | 0.66589 | 0.66589 | 0.0 | 2.14 Output | 0.00074959 | 0.00074959 | 0.00074959 | 0.0 | 0.00 Modify | 0.0033915 | 0.0033915 | 0.0033915 | 0.0 | 0.01 Other | | 2.186 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 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 : 1599625 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1599625 -404.2266 -404.2266 87.801787 -225.48575 69.001009 419.8901 -404.2266 0 1599700 -404.22707 -404.22707 2.8026174 12.848185 -8.6412811 4.2009479 -404.22707 0 1599800 -404.22708 -404.22708 2.1970559 9.4374117 3.9370371 -6.7832811 -404.22708 0 1599900 -404.22708 -404.22708 0.97678757 0.62446499 2.2529002 0.052997576 -404.22708 0 1600000 -404.22708 -404.22708 0.1331311 0.86433754 0.84746063 -1.3124049 -404.22708 0 1600100 -404.22708 -404.22708 0.93973912 1.4960496 1.3072301 0.015937689 -404.22708 0 1600200 -404.22708 -404.22708 0.88132532 0.72356453 2.6447447 -0.72433326 -404.22708 0 1600300 -404.22708 -404.22708 -0.63587078 -0.39536356 0.21153557 -1.7237843 -404.22708 0 1600400 -404.22708 -404.22708 -0.22428841 -0.30591897 -0.23368661 -0.13325965 -404.22708 0 1600500 -404.22708 -404.22708 0.037525932 -0.045179055 -0.032475822 0.19023267 -404.22708 0 1600600 -404.22708 -404.22708 0.0241645 0.030510685 0.035011129 0.0069716868 -404.22708 0 1600650 -404.22708 -404.22708 0.00020248709 -0.00075253387 0.0012246592 0.00013533591 -404.22708 0 Loop time of 21.0935 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 = -404.226604341 -404.227080217 -404.227080217 Force two-norm initial, final = 0.426968 7.13078e-06 Force max component initial, final = 0.358958 1.76755e-06 Final line search alpha, max atom move = 1 1.76755e-06 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.589 | 18.589 | 18.589 | 0.0 | 88.13 Neigh | 0.63879 | 0.63879 | 0.63879 | 0.0 | 3.03 Comm | 0.59661 | 0.59661 | 0.59661 | 0.0 | 2.83 Output | 0.00048327 | 0.00048327 | 0.00048327 | 0.0 | 0.00 Modify | 0.002346 | 0.002346 | 0.002346 | 0.0 | 0.01 Other | | 1.266 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 Neighbor list builds = 76 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1600650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1600650 -404.20794 -404.20794 53.787335 -79.435872 34.279788 206.51809 -404.20794 0 1600700 -404.20804 -404.20804 -1.0713647 1.9394689 -1.0791152 -4.0744476 -404.20804 0 1600800 -404.20805 -404.20805 2.144524 3.9393384 4.4628102 -1.9685767 -404.20805 0 1600900 -404.20805 -404.20805 -2.6099704 -2.2462232 -2.1269652 -3.4567228 -404.20805 0 1601000 -404.20805 -404.20805 -0.61733255 -0.862767 -0.87445357 -0.11477707 -404.20805 0 1601100 -404.20805 -404.20805 0.41933757 0.23742111 0.45771306 0.56287854 -404.20805 0 1601200 -404.20805 -404.20805 0.060401872 -0.044050591 -0.041817639 0.26707385 -404.20805 0 1601235 -404.20805 -404.20805 0.061398542 0.069357713 0.068951909 0.045886003 -404.20805 0 Loop time of 12.1959 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 = -404.207940612 -404.208050826 -404.208050826 Force two-norm initial, final = 0.198726 9.59671e-05 Force max component initial, final = 0.176564 5.93028e-05 Final line search alpha, max atom move = 1 5.93028e-05 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.37 | 10.37 | 10.37 | 0.0 | 85.03 Neigh | 0.63369 | 0.63369 | 0.63369 | 0.0 | 5.20 Comm | 0.33105 | 0.33105 | 0.33105 | 0.0 | 2.71 Output | 0.00029063 | 0.00029063 | 0.00029063 | 0.0 | 0.00 Modify | 0.0013196 | 0.0013196 | 0.0013196 | 0.0 | 0.01 Other | | 0.8598 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 Neighbor list builds = 60 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1601235 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601235 -404.21281 -404.21281 1.3594793 41.569606 -5.446597 -32.044571 -404.21281 0 1601300 -404.21283 -404.21283 0.41490039 1.5797008 0.23668028 -0.57167991 -404.21283 0 1601400 -404.21283 -404.21283 -3.2548483 -3.6343701 -0.72876039 -5.4014145 -404.21283 0 1601500 -404.21283 -404.21283 -0.77482133 -0.61174816 -0.56378225 -1.1489336 -404.21283 0 1601600 -404.21283 -404.21283 -0.12996688 -0.26757736 -0.17502984 0.052706572 -404.21283 0 1601700 -404.21283 -404.21283 -0.01635421 -0.046702514 -0.023577944 0.021217827 -404.21283 0 1601800 -404.21283 -404.21283 0.011592213 -0.12666763 0.063146571 0.098297694 -404.21283 0 1601809 -404.21283 -404.21283 0.069684065 0.035332019 0.076358866 0.097361311 -404.21283 0 Loop time of 11.6177 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 = -404.212809408 -404.212829303 -404.212829303 Force two-norm initial, final = 0.0504411 0.00011039 Force max component initial, final = 0.035542 8.3245e-05 Final line search alpha, max atom move = 1 8.3245e-05 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.524 | 10.524 | 10.524 | 0.0 | 90.58 Neigh | 0.072499 | 0.072499 | 0.072499 | 0.0 | 0.62 Comm | 0.15854 | 0.15854 | 0.15854 | 0.0 | 1.36 Output | 0.00030994 | 0.00030994 | 0.00030994 | 0.0 | 0.00 Modify | 0.0013251 | 0.0013251 | 0.0013251 | 0.0 | 0.01 Other | | 0.8612 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 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 : 1601809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1601809 -404.24116 -404.24116 -57.015828 149.70208 -38.444207 -282.30536 -404.24116 0 1601900 -404.24138 -404.24138 -3.986801 -16.002283 7.5636497 -3.5217697 -404.24138 0 1602000 -404.24139 -404.24139 2.0478566 3.1175315 4.0243689 -0.99833051 -404.24139 0 1602100 -404.24139 -404.24139 0.71760655 -0.084704574 1.2330473 1.0044769 -404.24139 0 1602200 -404.24139 -404.24139 -0.085554831 -0.13439843 -0.15482427 0.032558211 -404.24139 0 1602300 -404.24139 -404.24139 0.10496942 0.14831248 0.16720894 -0.00061315671 -404.24139 0 1602400 -404.24139 -404.24139 0.022222269 0.017925003 -0.011731277 0.060473082 -404.24139 0 1602500 -404.24139 -404.24139 0.010060731 0.0098695 0.01059272 0.0097199729 -404.24139 0 1602600 -404.24139 -404.24139 0.00086785173 0.00045969789 0.00011078731 0.00203307 -404.24139 0 1602700 -404.24139 -404.24139 1.0859468e-05 -5.3796195e-07 3.5735395e-06 2.9542827e-05 -404.24139 0 1602719 -404.24139 -404.24139 -2.6604597e-05 -3.2442766e-05 -1.6268733e-05 -3.1102293e-05 -404.24139 0 Loop time of 18.4884 on 1 procs for 910 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.241158181 -404.24138674 -404.24138674 Force two-norm initial, final = 0.285954 4.32397e-08 Force max component initial, final = 0.241369 2.77353e-08 Final line search alpha, max atom move = 1 2.77353e-08 Iterations, force evaluations = 910 1820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.616 | 16.616 | 16.616 | 0.0 | 89.87 Neigh | 0.19218 | 0.19218 | 0.19218 | 0.0 | 1.04 Comm | 0.51791 | 0.51791 | 0.51791 | 0.0 | 2.80 Output | 0.00041819 | 0.00041819 | 0.00041819 | 0.0 | 0.00 Modify | 0.0020964 | 0.0020964 | 0.0020964 | 0.0 | 0.01 Other | | 1.16 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43304 ave 43304 max 43304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43304 Ave neighs/atom = 373.31 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 : 1602719 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1602719 -404.29209 -404.29209 -88.532083 278.84991 -76.5868 -467.85936 -404.29209 0 1602800 -404.29275 -404.29275 -1.7323121 2.3684809 -10.833151 3.2677336 -404.29275 0 1602900 -404.29276 -404.29276 -4.2527177 -2.5702562 -9.6829364 -0.50496054 -404.29276 0 1603000 -404.29276 -404.29276 0.15111035 0.68447586 -1.317635 1.0864903 -404.29276 0 1603100 -404.29276 -404.29276 0.22146099 0.55513732 -1.0254034 1.134649 -404.29276 0 1603200 -404.29276 -404.29276 -0.68546164 -1.0918602 -0.48935404 -0.47517072 -404.29276 0 1603245 -404.29276 -404.29276 -0.081559737 -0.054412577 -0.1438496 -0.046417032 -404.29276 0 Loop time of 11.0992 on 1 procs for 526 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 = -404.292093436 -404.292759067 -404.292759067 Force two-norm initial, final = 0.489108 0.000182386 Force max component initial, final = 0.399996 0.00012298 Final line search alpha, max atom move = 0.25 3.0745e-05 Iterations, force evaluations = 526 1054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4447 | 9.4447 | 9.4447 | 0.0 | 85.09 Neigh | 0.58083 | 0.58083 | 0.58083 | 0.0 | 5.23 Comm | 0.27042 | 0.27042 | 0.27042 | 0.0 | 2.44 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.00 Modify | 0.021594 | 0.021594 | 0.021594 | 0.0 | 0.19 Other | | 0.7814 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43340 ave 43340 max 43340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43340 Ave neighs/atom = 373.621 Neighbor list builds = 72 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1603245 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1603245 -404.36379 -404.36379 -137.40128 371.61555 -100.97503 -682.84438 -404.36379 0 1603300 -404.36509 -404.36509 13.575801 15.819572 3.6217337 21.286097 -404.36509 0 1603400 -404.36514 -404.36514 1.4854658 13.016279 -7.0304016 -1.5294798 -404.36514 0 1603500 -404.36515 -404.36515 -2.6065229 -2.7480162 -4.0345167 -1.0370359 -404.36515 0 1603600 -404.36515 -404.36515 -0.57803681 -1.4168988 0.1990978 -0.51630943 -404.36515 0 1603700 -404.36515 -404.36515 -0.5654397 -0.44276335 -0.44741149 -0.80614425 -404.36515 0 1603800 -404.36515 -404.36515 -0.57702985 -0.34080313 -0.35006254 -1.0402239 -404.36515 0 1603900 -404.36515 -404.36515 0.079942947 0.094544442 0.055141249 0.09014315 -404.36515 0 1604000 -404.36515 -404.36515 0.002655932 -0.013818361 -0.0091163152 0.030902473 -404.36515 0 1604100 -404.36515 -404.36515 0.013767339 -0.022708182 0.067287077 -0.0032768772 -404.36515 0 1604200 -404.36515 -404.36515 -2.2261038e-07 -4.3641558e-06 2.8252509e-06 8.7107375e-07 -404.36515 0 1604291 -404.36515 -404.36515 -2.2510793e-09 -7.3482331e-09 -5.8553218e-09 6.4503171e-09 -404.36515 0 Loop time of 21.6526 on 1 procs for 1046 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.363788989 -404.36514668 -404.36514668 Force two-norm initial, final = 0.695874 5.98506e-11 Force max component initial, final = 0.583743 1.41082e-11 Final line search alpha, max atom move = 1 1.41082e-11 Iterations, force evaluations = 1046 2092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.06 | 19.06 | 19.06 | 0.0 | 88.03 Neigh | 0.66476 | 0.66476 | 0.66476 | 0.0 | 3.07 Comm | 0.52208 | 0.52208 | 0.52208 | 0.0 | 2.41 Output | 0.00050402 | 0.00050402 | 0.00050402 | 0.0 | 0.00 Modify | 0.0024152 | 0.0024152 | 0.0024152 | 0.0 | 0.01 Other | | 1.403 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43344 ave 43344 max 43344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43344 Ave neighs/atom = 373.655 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 : 1604291 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604291 -404.45344 -404.45344 -167.36605 467.49456 -129.90041 -839.6923 -404.45344 0 1604300 -404.45487 -404.45487 -171.19459 -95.041874 -333.78804 -84.753845 -404.45487 0 1604400 -404.45552 -404.45552 2.2203119 8.285286 1.4992705 -3.1236209 -404.45552 0 1604500 -404.45553 -404.45553 2.7330768 1.1267731 3.2948235 3.7776337 -404.45553 0 1604600 -404.45553 -404.45553 0.67869605 1.4194542 1.3742596 -0.75762567 -404.45553 0 1604700 -404.45554 -404.45554 -0.80998022 -0.87837576 -0.20783899 -1.3437259 -404.45554 0 1604800 -404.45554 -404.45554 -0.16311872 0.038127324 -0.24230583 -0.28517765 -404.45554 0 1604897 -404.45554 -404.45554 -0.065598762 -0.1080766 -0.090461333 0.0017416506 -404.45554 0 Loop time of 12.9271 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 = -404.453444919 -404.455535119 -404.455535119 Force two-norm initial, final = 0.86066 0.000165016 Force max component initial, final = 0.717657 9.23352e-05 Final line search alpha, max atom move = 1 9.23352e-05 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.069 | 11.069 | 11.069 | 0.0 | 85.63 Neigh | 0.63577 | 0.63577 | 0.63577 | 0.0 | 4.92 Comm | 0.40869 | 0.40869 | 0.40869 | 0.0 | 3.16 Output | 0.02062 | 0.02062 | 0.02062 | 0.0 | 0.16 Modify | 0.0013428 | 0.0013428 | 0.0013428 | 0.0 | 0.01 Other | | 0.7914 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43368 ave 43368 max 43368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43368 Ave neighs/atom = 373.862 Neighbor list builds = 84 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1604897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1604897 -404.55693 -404.55693 -198.2003 528.95583 -148.48641 -975.07033 -404.55693 0 1604900 -404.55759 -404.55759 -50.988381 -541.27702 828.47458 -440.1627 -404.55759 0 1605000 -404.55969 -404.55969 -5.7169367 -24.651968 -3.9514397 11.452598 -404.55969 0 1605100 -404.5597 -404.5597 -2.645911 -1.4778893 -2.8600422 -3.5998015 -404.5597 0 1605200 -404.5597 -404.5597 -0.56903155 -0.11459688 -0.12463905 -1.4678587 -404.5597 0 1605300 -404.5597 -404.5597 0.27297936 -0.24876894 0.80616964 0.26153737 -404.5597 0 1605400 -404.5597 -404.5597 -0.14836602 -0.40329565 -0.0045229026 -0.037279511 -404.5597 0 1605500 -404.5597 -404.5597 -0.021878723 -0.20761236 0.15122938 -0.0092531903 -404.5597 0 1605529 -404.5597 -404.5597 -0.029580162 -0.014826429 -0.021641802 -0.052272257 -404.5597 0 Loop time of 13.2666 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 = -404.556929632 -404.559700199 -404.559700199 Force two-norm initial, final = 0.992431 8.62799e-05 Force max component initial, final = 0.833222 4.46738e-05 Final line search alpha, max atom move = 1 4.46738e-05 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.422 | 11.422 | 11.422 | 0.0 | 86.10 Neigh | 0.64787 | 0.64787 | 0.64787 | 0.0 | 4.88 Comm | 0.33194 | 0.33194 | 0.33194 | 0.0 | 2.50 Output | 0.00034499 | 0.00034499 | 0.00034499 | 0.0 | 0.00 Modify | 0.0014749 | 0.0014749 | 0.0014749 | 0.0 | 0.01 Other | | 0.8625 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43396 ave 43396 max 43396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43396 Ave neighs/atom = 374.103 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1605529 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1605529 -404.66856 -404.66856 -220.5048 568.80988 -170.95647 -1059.3678 -404.66856 0 1605600 -404.67171 -404.67171 18.826054 -12.160644 66.330899 2.3079077 -404.67171 0 1605700 -404.67182 -404.67182 1.9257568 -1.3927964 6.8556077 0.31445892 -404.67182 0 1605800 -404.67182 -404.67182 1.0044707 -1.1610933 0.42244672 3.7520589 -404.67182 0 1605900 -404.67182 -404.67182 0.078975805 0.084762955 0.020338665 0.1318258 -404.67182 0 1606000 -404.67182 -404.67182 -0.14726541 -0.11328528 -0.1883913 -0.14011965 -404.67182 0 1606100 -404.67182 -404.67182 0.099825891 0.22654714 -0.0035406432 0.076471178 -404.67182 0 1606200 -404.67182 -404.67182 0.0068515357 0.0021516104 -0.012425522 0.030828519 -404.67182 0 1606300 -404.67182 -404.67182 5.0080174e-05 1.2285331e-05 9.1488846e-05 4.6466346e-05 -404.67182 0 1606400 -404.67182 -404.67182 5.4029264e-07 6.3077313e-07 4.0891409e-07 5.8119069e-07 -404.67182 0 1606426 -404.67182 -404.67182 5.6882119e-08 5.0379403e-08 5.5538569e-08 6.4728386e-08 -404.67182 0 Loop time of 18.607 on 1 procs for 897 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.668558131 -404.671818462 -404.671818462 Force two-norm initial, final = 1.07589 1.02522e-10 Force max component initial, final = 0.905094 5.53097e-11 Final line search alpha, max atom move = 1 5.53097e-11 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.53 | 16.53 | 16.53 | 0.0 | 88.84 Neigh | 0.61876 | 0.61876 | 0.61876 | 0.0 | 3.33 Comm | 0.44312 | 0.44312 | 0.44312 | 0.0 | 2.38 Output | 0.0004549 | 0.0004549 | 0.0004549 | 0.0 | 0.00 Modify | 0.0020671 | 0.0020671 | 0.0020671 | 0.0 | 0.01 Other | | 1.013 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43412 ave 43412 max 43412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43412 Ave neighs/atom = 374.241 Neighbor list builds = 76 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1606426 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1606426 -404.78135 -404.78135 -205.16352 568.35535 -159.12449 -1024.7214 -404.78135 0 1606500 -404.78448 -404.78448 8.3671862 45.311492 -35.225276 15.015343 -404.78448 0 1606600 -404.7846 -404.7846 7.9019201 0.22363455 3.6881449 19.793981 -404.7846 0 1606700 -404.7846 -404.7846 -3.283277 1.6065209 -5.6057296 -5.8506225 -404.7846 0 1606800 -404.7846 -404.7846 -0.29908484 -0.33104198 -0.24049065 -0.32572188 -404.7846 0 1606900 -404.7846 -404.7846 0.0267544 0.056039151 0.010494651 0.013729399 -404.7846 0 1607000 -404.7846 -404.7846 -6.1934412e-06 0.00035916807 -0.00035473665 -2.301175e-05 -404.7846 0 1607100 -404.7846 -404.7846 6.6618885e-09 2.1564584e-09 4.6190043e-09 1.3210203e-08 -404.7846 0 1607135 -404.7846 -404.7846 -1.2754579e-08 6.6295685e-09 -2.9328439e-08 -1.5564866e-08 -404.7846 0 Loop time of 15.1304 on 1 procs for 709 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.781351711 -404.784600484 -404.784600484 Force two-norm initial, final = 1.04934 2.93447e-11 Force max component initial, final = 0.875311 2.50511e-11 Final line search alpha, max atom move = 1 2.50511e-11 Iterations, force evaluations = 709 1418 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.691 | 12.691 | 12.691 | 0.0 | 83.87 Neigh | 1.0688 | 1.0688 | 1.0688 | 0.0 | 7.06 Comm | 0.34211 | 0.34211 | 0.34211 | 0.0 | 2.26 Output | 0.00033975 | 0.00033975 | 0.00033975 | 0.0 | 0.00 Modify | 0.0016499 | 0.0016499 | 0.0016499 | 0.0 | 0.01 Other | | 1.027 | | | 6.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43440 ave 43440 max 43440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43440 Ave neighs/atom = 374.483 Neighbor list builds = 106 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1607135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1607135 -404.88663 -404.88663 -208.58524 517.51537 -178.4909 -964.78019 -404.88663 0 1607200 -404.88939 -404.88939 -57.222962 -95.824765 -83.518777 7.6746557 -404.88939 0 1607300 -404.88949 -404.88949 -2.3501242 5.6716372 -19.301434 6.5794246 -404.88949 0 1607400 -404.88949 -404.88949 -0.09006607 2.131215 -2.3391636 -0.062249664 -404.88949 0 1607500 -404.88949 -404.88949 0.60175599 1.7503791 1.2692936 -1.2144047 -404.88949 0 1607600 -404.88949 -404.88949 0.074481656 0.060124004 0.1648874 -0.0015664338 -404.88949 0 1607687 -404.88949 -404.88949 -0.074920651 -0.084813845 -0.060742701 -0.079205408 -404.88949 0 Loop time of 11.8123 on 1 procs for 552 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.886632456 -404.889491616 -404.889491616 Force two-norm initial, final = 0.983597 0.00012019 Force max component initial, final = 0.823959 7.24005e-05 Final line search alpha, max atom move = 1 7.24005e-05 Iterations, force evaluations = 552 1104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.04 | 10.04 | 10.04 | 0.0 | 85.00 Neigh | 0.6613 | 0.6613 | 0.6613 | 0.0 | 5.60 Comm | 0.39195 | 0.39195 | 0.39195 | 0.0 | 3.32 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.00 Modify | 0.0012276 | 0.0012276 | 0.0012276 | 0.0 | 0.01 Other | | 0.7173 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7236 ave 7236 max 7236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43432 ave 43432 max 43432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43432 Ave neighs/atom = 374.414 Neighbor list builds = 87 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1607687 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1607687 -404.97477 -404.97477 -173.17214 440.9284 -169.94979 -790.49503 -404.97477 0 1607700 -404.97631 -404.97631 -15.368533 65.200563 -74.530843 -36.775317 -404.97631 0 1607800 -404.97674 -404.97674 -0.15011148 3.9195086 7.3981855 -11.768029 -404.97674 0 1607900 -404.97677 -404.97677 -1.4108924 -5.8785683 -0.1904674 1.8363584 -404.97677 0 1608000 -404.97677 -404.97677 1.3743821 -0.30853621 0.13044409 4.3012384 -404.97677 0 1608100 -404.97677 -404.97677 0.20239137 0.51358731 0.29195905 -0.19837225 -404.97677 0 1608200 -404.97677 -404.97677 0.0029291794 -0.18592653 0.25003433 -0.055320257 -404.97677 0 1608300 -404.97677 -404.97677 -0.032101761 -0.0094705285 -0.063142706 -0.02369205 -404.97677 0 1608400 -404.97677 -404.97677 -0.00035210704 0.0015052421 -0.0022605085 -0.0003010548 -404.97677 0 1608500 -404.97677 -404.97677 1.4267984e-08 6.5675476e-07 -5.2447733e-07 -8.947348e-08 -404.97677 0 1608595 -404.97677 -404.97677 -6.1452666e-10 1.75504e-09 -1.3066406e-09 -2.2919794e-09 -404.97677 0 Loop time of 19.2365 on 1 procs for 908 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.97477022 -404.97676716 -404.97676716 Force two-norm initial, final = 0.816785 4.32561e-12 Force max component initial, final = 0.674995 1.95736e-12 Final line search alpha, max atom move = 1 1.95736e-12 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.908 | 16.908 | 16.908 | 0.0 | 87.89 Neigh | 0.86361 | 0.86361 | 0.86361 | 0.0 | 4.49 Comm | 0.50121 | 0.50121 | 0.50121 | 0.0 | 2.61 Output | 0.00043488 | 0.00043488 | 0.00043488 | 0.0 | 0.00 Modify | 0.042961 | 0.042961 | 0.042961 | 0.0 | 0.22 Other | | 0.9204 | | | 4.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43404 ave 43404 max 43404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43404 Ave neighs/atom = 374.172 Neighbor list builds = 108 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1608595 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1608595 -405.03625 -405.03625 -102.93738 348.59123 -120.72291 -536.68046 -405.03625 0 1608600 -405.03686 -405.03686 -90.999439 -21.554509 -217.31183 -34.131974 -405.03686 0 1608700 -405.0372 -405.0372 -8.7569824 9.7815819 -8.8212779 -27.231251 -405.0372 0 1608800 -405.03721 -405.03721 2.6196492 -1.7697528 5.8568038 3.7718965 -405.03721 0 1608900 -405.03721 -405.03721 -2.324756 -1.1709 -3.3423078 -2.4610602 -405.03721 0 1609000 -405.03721 -405.03721 -0.22564181 0.25863332 -0.46403981 -0.47151895 -405.03721 0 1609100 -405.03721 -405.03721 0.17439482 0.22171108 0.23470889 0.066764497 -405.03721 0 1609200 -405.03721 -405.03721 -0.0088031918 0.019748506 -0.066702435 0.020544355 -405.03721 0 1609218 -405.03721 -405.03721 0.00063011861 -0.043946543 0.0296462 0.016190699 -405.03721 0 Loop time of 13.1634 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 = -405.036246206 -405.037208073 -405.037208073 Force two-norm initial, final = 0.576734 5.95952e-05 Force max component initial, final = 0.458199 3.75092e-05 Final line search alpha, max atom move = 1 3.75092e-05 Iterations, force evaluations = 623 1246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.243 | 11.243 | 11.243 | 0.0 | 85.41 Neigh | 0.69092 | 0.69092 | 0.69092 | 0.0 | 5.25 Comm | 0.40523 | 0.40523 | 0.40523 | 0.0 | 3.08 Output | 0.00037503 | 0.00037503 | 0.00037503 | 0.0 | 0.00 Modify | 0.001488 | 0.001488 | 0.001488 | 0.0 | 0.01 Other | | 0.8229 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43420 ave 43420 max 43420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43420 Ave neighs/atom = 374.31 Neighbor list builds = 78 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1609218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1609218 -405.06311 -405.06311 -49.257412 179.66632 -92.875721 -234.56284 -405.06311 0 1609300 -405.06331 -405.06331 4.5719557 2.535178 4.4571712 6.7235179 -405.06331 0 1609400 -405.06332 -405.06332 -0.15382478 1.3730065 0.29392193 -2.1284027 -405.06332 0 1609500 -405.06332 -405.06332 0.35531322 0.95456079 1.027752 -0.91637308 -405.06332 0 1609600 -405.06332 -405.06332 0.16695355 0.1487661 0.13575336 0.21634119 -405.06332 0 1609700 -405.06332 -405.06332 -0.007353736 -0.011527829 0.027159171 -0.03769255 -405.06332 0 1609800 -405.06332 -405.06332 0.00042319487 0.00061929711 0.00076066672 -0.00011037921 -405.06332 0 1609900 -405.06332 -405.06332 0.00010813571 0.00020635508 0.00013757353 -1.9521477e-05 -405.06332 0 1610000 -405.06332 -405.06332 1.55671e-08 4.2775129e-08 6.9207326e-08 -6.5281155e-08 -405.06332 0 1610023 -405.06332 -405.06332 -3.6068318e-08 -5.0149794e-08 -2.6544594e-08 -3.1510567e-08 -405.06332 0 Loop time of 16.4828 on 1 procs for 805 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.063108658 -405.06331896 -405.06331896 Force two-norm initial, final = 0.273754 7.79149e-11 Force max component initial, final = 0.200245 4.28063e-11 Final line search alpha, max atom move = 1 4.28063e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.625 | 14.625 | 14.625 | 0.0 | 88.73 Neigh | 0.43442 | 0.43442 | 0.43442 | 0.0 | 2.64 Comm | 0.45656 | 0.45656 | 0.45656 | 0.0 | 2.77 Output | 0.00038695 | 0.00038695 | 0.00038695 | 0.0 | 0.00 Modify | 0.0017841 | 0.0017841 | 0.0017841 | 0.0 | 0.01 Other | | 0.9649 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43406 ave 43406 max 43406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43406 Ave neighs/atom = 374.19 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 : 1610023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1610023 -405.05117 -405.05117 27.94591 15.864236 -46.005637 113.97913 -405.05117 0 1610100 -405.05124 -405.05124 1.6693294 9.4669055 -4.1801848 -0.27873254 -405.05124 0 1610200 -405.05124 -405.05124 -0.82816253 -2.8054906 2.6250853 -2.3040823 -405.05124 0 1610300 -405.05124 -405.05124 -3.88147 -2.7899072 -3.0361203 -5.8183825 -405.05124 0 1610400 -405.05124 -405.05124 0.3100618 1.1036974 0.17762627 -0.35113826 -405.05124 0 1610500 -405.05124 -405.05124 0.0090078891 0.028988814 0.04168797 -0.043653116 -405.05124 0 1610600 -405.05124 -405.05124 0.01197105 -0.0051596713 0.040810479 0.00026234086 -405.05124 0 1610700 -405.05124 -405.05124 -0.0057514268 -0.0064407913 -0.0016979729 -0.0091155163 -405.05124 0 1610800 -405.05124 -405.05124 -3.9322112e-09 -3.7273622e-08 -3.6668637e-08 6.2145625e-08 -405.05124 0 1610900 -405.05124 -405.05124 9.3735715e-10 4.4032801e-09 -6.3382993e-09 4.7470907e-09 -405.05124 0 1610918 -405.05124 -405.05124 4.7742992e-09 3.6988476e-09 7.5398524e-09 3.0841975e-09 -405.05124 0 Loop time of 18.1486 on 1 procs for 895 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.051167587 -405.051239475 -405.051239475 Force two-norm initial, final = 0.114102 1.22786e-11 Force max component initial, final = 0.0972996 6.43675e-12 Final line search alpha, max atom move = 1 6.43675e-12 Iterations, force evaluations = 895 1790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.279 | 16.279 | 16.279 | 0.0 | 89.70 Neigh | 0.22967 | 0.22967 | 0.22967 | 0.0 | 1.27 Comm | 0.36814 | 0.36814 | 0.36814 | 0.0 | 2.03 Output | 0.00043845 | 0.00043845 | 0.00043845 | 0.0 | 0.00 Modify | 0.0020952 | 0.0020952 | 0.0020952 | 0.0 | 0.01 Other | | 1.269 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43406 ave 43406 max 43406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43406 Ave neighs/atom = 374.19 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 : 1610918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1610918 -405.00124 -405.00124 89.016203 -172.1151 -2.4555014 441.61921 -405.00124 0 1611000 -405.00188 -405.00188 -11.934101 -10.197834 -3.6226873 -21.981781 -405.00188 0 1611100 -405.00189 -405.00189 3.256244 1.4923663 1.5562083 6.7201572 -405.00189 0 1611200 -405.00189 -405.00189 -0.67982358 -0.41697041 -1.7746059 0.15210554 -405.00189 0 1611300 -405.00189 -405.00189 0.31140361 1.006383 0.64385348 -0.71602563 -405.00189 0 1611400 -405.00189 -405.00189 -0.030055701 -0.034194912 0.13537951 -0.1913517 -405.00189 0 1611500 -405.00189 -405.00189 0.0002069575 0.0040090004 -0.0012013143 -0.0021868136 -405.00189 0 1611501 -405.00189 -405.00189 0.00072251931 -0.010131452 0.016427447 -0.0041284366 -405.00189 0 Loop time of 12.1733 on 1 procs for 583 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.001236888 -405.001887477 -405.001887477 Force two-norm initial, final = 0.425346 1.79055e-05 Force max component initial, final = 0.377001 1.40244e-05 Final line search alpha, max atom move = 1 1.40244e-05 Iterations, force evaluations = 583 1166 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.542 | 10.542 | 10.542 | 0.0 | 86.60 Neigh | 0.52636 | 0.52636 | 0.52636 | 0.0 | 4.32 Comm | 0.26928 | 0.26928 | 0.26928 | 0.0 | 2.21 Output | 0.00031781 | 0.00031781 | 0.00031781 | 0.0 | 0.00 Modify | 0.021654 | 0.021654 | 0.021654 | 0.0 | 0.18 Other | | 0.8135 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43418 ave 43418 max 43418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43418 Ave neighs/atom = 374.293 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1611501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1611501 -404.91867 -404.91867 154.04284 -338.83824 43.387862 757.57891 -404.91867 0 1611600 -404.92042 -404.92042 -13.809955 -48.474353 -11.604519 18.649007 -404.92042 0 1611700 -404.92044 -404.92044 -1.9104294 2.0330405 8.8576356 -16.621964 -404.92044 0 1611800 -404.92044 -404.92044 -0.45808894 1.5722741 -0.1201859 -2.826355 -404.92044 0 1611900 -404.92044 -404.92044 0.68572628 1.6667278 0.10535611 0.2850949 -404.92044 0 1612000 -404.92044 -404.92044 -0.046273282 -0.039800577 -0.028153544 -0.070865725 -404.92044 0 1612100 -404.92044 -404.92044 -0.073940657 0.11183213 -0.19875099 -0.13490311 -404.92044 0 1612200 -404.92044 -404.92044 -0.018903306 -0.041191594 -0.062635944 0.04711762 -404.92044 0 1612300 -404.92044 -404.92044 7.2658064e-07 -5.7610582e-06 6.1850214e-06 1.7557787e-06 -404.92044 0 1612381 -404.92044 -404.92044 -1.4648033e-07 -1.5183674e-07 -1.5270128e-07 -1.3490295e-07 -404.92044 0 Loop time of 18.3434 on 1 procs for 880 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.918669293 -404.920442275 -404.920442275 Force two-norm initial, final = 0.741568 2.22777e-10 Force max component initial, final = 0.646774 1.30374e-10 Final line search alpha, max atom move = 1 1.30374e-10 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.006 | 16.006 | 16.006 | 0.0 | 87.26 Neigh | 0.70778 | 0.70778 | 0.70778 | 0.0 | 3.86 Comm | 0.41369 | 0.41369 | 0.41369 | 0.0 | 2.26 Output | 0.00039244 | 0.00039244 | 0.00039244 | 0.0 | 0.00 Modify | 0.018265 | 0.018265 | 0.018265 | 0.0 | 0.10 Other | | 1.198 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7200 ave 7200 max 7200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43407 ave 43407 max 43407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43407 Ave neighs/atom = 374.198 Neighbor list builds = 78 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1612381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1612381 -404.81229 -404.81229 203.97614 -455.54506 82.577714 984.89575 -404.81229 0 1612400 -404.81489 -404.81489 -51.779876 -1.6027571 -11.607641 -142.12923 -404.81489 0 1612500 -404.81521 -404.81521 5.691796 5.5690255 5.0260174 6.4803452 -404.81521 0 1612600 -404.81523 -404.81523 -2.1397567 0.31224768 -8.7662279 2.0347102 -404.81523 0 1612700 -404.81524 -404.81524 1.2206167 0.00027605361 2.0650568 1.5965173 -404.81524 0 1612800 -404.81524 -404.81524 -0.36178838 0.27175363 -0.65512806 -0.70199072 -404.81524 0 1612900 -404.81524 -404.81524 -0.15670774 -0.53430003 1.2702627 -1.2060859 -404.81524 0 1613000 -404.81524 -404.81524 -0.13812227 -0.24861623 -0.32922611 0.16347552 -404.81524 0 1613100 -404.81524 -404.81524 0.00027885698 0.0017020859 0.0019383848 -0.0028038998 -404.81524 0 1613200 -404.81524 -404.81524 6.6879479e-06 5.904884e-06 6.7109914e-06 7.4479682e-06 -404.81524 0 1613296 -404.81524 -404.81524 3.95386e-09 -6.3156247e-09 3.9059967e-09 1.4271208e-08 -404.81524 0 Loop time of 19.0631 on 1 procs for 915 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.812291584 -404.815236266 -404.815236266 Force two-norm initial, final = 0.970721 2.85871e-11 Force max component initial, final = 0.840947 1.21834e-11 Final line search alpha, max atom move = 1 1.21834e-11 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.435 | 16.435 | 16.435 | 0.0 | 86.21 Neigh | 0.90068 | 0.90068 | 0.90068 | 0.0 | 4.72 Comm | 0.51098 | 0.51098 | 0.51098 | 0.0 | 2.68 Output | 0.020867 | 0.020867 | 0.020867 | 0.0 | 0.11 Modify | 0.042917 | 0.042917 | 0.042917 | 0.0 | 0.23 Other | | 1.153 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43392 ave 43392 max 43392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43392 Ave neighs/atom = 374.069 Neighbor list builds = 84 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1613296 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1613296 -404.69178 -404.69178 234.06325 -542.68243 97.678069 1147.1941 -404.69178 0 1613300 -404.6942 -404.6942 -4.7360209 317.47207 -683.0221 351.34197 -404.6942 0 1613400 -404.69559 -404.69559 -8.6064573 0.55751698 -21.788583 -4.588306 -404.69559 0 1613500 -404.69561 -404.69561 1.9843459 2.4156266 -2.3947433 5.9321544 -404.69561 0 1613600 -404.69561 -404.69561 -0.93294585 -2.9967511 -0.78919358 0.98710708 -404.69561 0 1613700 -404.69561 -404.69561 1.4820821 0.56151609 2.4162041 1.4685261 -404.69561 0 1613800 -404.69561 -404.69561 -0.12374091 0.51579253 -0.88464259 -0.0023726676 -404.69561 0 1613900 -404.69561 -404.69561 -0.022914647 0.066415001 -0.096729674 -0.038429267 -404.69561 0 1614000 -404.69561 -404.69561 -0.015582501 0.013224061 0.03187945 -0.091851014 -404.69561 0 1614100 -404.69561 -404.69561 0.014738898 0.042971341 0.010401343 -0.0091559892 -404.69561 0 1614168 -404.69561 -404.69561 -0.0030194208 0.0002740868 -0.012461768 0.0031294191 -404.69561 0 Loop time of 18.2589 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 = -404.691781984 -404.695612234 -404.695612234 Force two-norm initial, final = 1.13339 1.40373e-05 Force max component initial, final = 0.979687 1.06431e-05 Final line search alpha, max atom move = 1 1.06431e-05 Iterations, force evaluations = 872 1744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.944 | 15.944 | 15.944 | 0.0 | 87.32 Neigh | 0.78704 | 0.78704 | 0.78704 | 0.0 | 4.31 Comm | 0.42715 | 0.42715 | 0.42715 | 0.0 | 2.34 Output | 0.00046492 | 0.00046492 | 0.00046492 | 0.0 | 0.00 Modify | 0.0019743 | 0.0019743 | 0.0019743 | 0.0 | 0.01 Other | | 1.098 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43379 ave 43379 max 43379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43379 Ave neighs/atom = 373.957 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 : 1614168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614168 -404.56693 -404.56693 245.58119 -590.71726 112.33855 1215.1223 -404.56693 0 1614200 -404.57079 -404.57079 -5.7694847 -27.605626 -31.160199 41.457371 -404.57079 0 1614300 -404.57106 -404.57106 -3.7260807 8.4405922 -17.639828 -1.9790064 -404.57106 0 1614400 -404.57107 -404.57107 -2.7224366 0.24543784 -6.9307741 -1.4819736 -404.57107 0 1614500 -404.57107 -404.57107 0.28247718 -1.2234848 0.022943729 2.0479726 -404.57107 0 1614600 -404.57107 -404.57107 -2.8110901 -2.5683058 -4.0296277 -1.8353367 -404.57107 0 1614700 -404.57107 -404.57107 0.0048134232 0.02454492 0.0075331277 -0.017637778 -404.57107 0 1614800 -404.57107 -404.57107 -0.004865831 0.007004336 -0.017067631 -0.0045341978 -404.57107 0 Loop time of 13.4011 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 = -404.566926025 -404.571066818 -404.571066818 Force two-norm initial, final = 1.2058 1.67475e-05 Force max component initial, final = 1.0379 1.45797e-05 Final line search alpha, max atom move = 1 1.45797e-05 Iterations, force evaluations = 632 1264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.672 | 11.672 | 11.672 | 0.0 | 87.10 Neigh | 0.51995 | 0.51995 | 0.51995 | 0.0 | 3.88 Comm | 0.35372 | 0.35372 | 0.35372 | 0.0 | 2.64 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.00 Modify | 0.021892 | 0.021892 | 0.021892 | 0.0 | 0.16 Other | | 0.8331 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 Neighbor list builds = 90 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1614800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1614800 -404.64658 -404.64658 -145.63188 15.489545 259.47572 -711.8609 -404.64658 0 1614900 -404.64805 -404.64805 18.709602 28.487579 10.157829 17.483397 -404.64805 0 1615000 -404.64806 -404.64806 -1.6160794 2.6175818 -5.2046703 -2.2611499 -404.64806 0 1615100 -404.64806 -404.64806 0.63162922 0.62104887 0.63258373 0.64125507 -404.64806 0 1615200 -404.64806 -404.64806 0.00069581358 0.093038415 -0.14562949 0.05467852 -404.64806 0 1615300 -404.64806 -404.64806 0.00015428895 -0.0091028132 0.0052584131 0.0043072669 -404.64806 0 1615400 -404.64806 -404.64806 0.001847551 0.0060502661 0.0017849998 -0.0022926129 -404.64806 0 1615500 -404.64806 -404.64806 -0.00085048553 -0.0012465671 -0.0012419374 -6.29521e-05 -404.64806 0 1615600 -404.64806 -404.64806 2.2633369e-07 6.3342964e-07 3.708069e-07 -3.2523548e-07 -404.64806 0 1615674 -404.64806 -404.64806 7.0892718e-09 1.4496739e-08 -5.2608484e-09 1.2031925e-08 -404.64806 0 Loop time of 18.299 on 1 procs for 874 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.646584625 -404.648063457 -404.648063457 Force two-norm initial, final = 0.676365 3.36376e-11 Force max component initial, final = 0.608165 1.23836e-11 Final line search alpha, max atom move = 1 1.23836e-11 Iterations, force evaluations = 874 1748 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.973 | 15.973 | 15.973 | 0.0 | 87.29 Neigh | 0.80617 | 0.80617 | 0.80617 | 0.0 | 4.41 Comm | 0.32931 | 0.32931 | 0.32931 | 0.0 | 1.80 Output | 0.00039053 | 0.00039053 | 0.00039053 | 0.0 | 0.00 Modify | 0.0020144 | 0.0020144 | 0.0020144 | 0.0 | 0.01 Other | | 1.188 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43358 ave 43358 max 43358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43358 Ave neighs/atom = 373.776 Neighbor list builds = 96 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1615674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1615674 -404.52959 -404.52959 218.35049 -612.93654 156.14392 1111.8441 -404.52959 0 1615700 -404.53283 -404.53283 -116.95969 -188.10006 4.8355768 -167.61459 -404.53283 0 1615800 -404.53309 -404.53309 -4.9547815 -9.338129 -3.2836291 -2.2425863 -404.53309 0 1615900 -404.5331 -404.5331 -0.053955835 0.87608408 -2.114282 1.0763304 -404.5331 0 1616000 -404.5331 -404.5331 1.2427951 0.25926173 -1.3196952 4.7888187 -404.5331 0 1616100 -404.5331 -404.5331 -0.2016953 0.89728133 0.62036425 -2.1227315 -404.5331 0 1616200 -404.5331 -404.5331 -0.36666657 -0.60645909 -1.3104653 0.81692466 -404.5331 0 1616300 -404.5331 -404.5331 0.016618743 -0.0021874445 0.14758469 -0.095541015 -404.5331 0 1616400 -404.5331 -404.5331 -0.013640155 -0.015664574 -0.014615093 -0.010640799 -404.5331 0 1616500 -404.5331 -404.5331 -0.0037018665 -0.0058561809 -0.0010991778 -0.0041502408 -404.5331 0 1616600 -404.5331 -404.5331 -0.008838365 -0.0049731991 -0.01450127 -0.0070406259 -404.5331 0 1616700 -404.5331 -404.5331 -0.00051757463 -0.00084128357 -0.00019640416 -0.00051503616 -404.5331 0 1616800 -404.5331 -404.5331 5.2466036e-06 1.5818923e-05 -6.1719483e-06 6.0928364e-06 -404.5331 0 1616900 -404.5331 -404.5331 -2.0398559e-08 -1.3101064e-08 -3.1221266e-08 -1.6873347e-08 -404.5331 0 1616920 -404.5331 -404.5331 5.7740866e-10 8.4744428e-08 -4.098036e-08 -4.2031842e-08 -404.5331 0 Loop time of 25.6586 on 1 procs for 1246 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.529592693 -404.533103126 -404.533103126 Force two-norm initial, final = 1.13544 8.93299e-11 Force max component initial, final = 0.949761 7.24258e-11 Final line search alpha, max atom move = 1 7.24258e-11 Iterations, force evaluations = 1246 2492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.761 | 22.761 | 22.761 | 0.0 | 88.71 Neigh | 0.72483 | 0.72483 | 0.72483 | 0.0 | 2.82 Comm | 0.70467 | 0.70467 | 0.70467 | 0.0 | 2.75 Output | 0.016949 | 0.016949 | 0.016949 | 0.0 | 0.07 Modify | 0.0029325 | 0.0029325 | 0.0029325 | 0.0 | 0.01 Other | | 1.448 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43330 ave 43330 max 43330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43330 Ave neighs/atom = 373.534 Neighbor list builds = 88 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1616920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1616920 -404.42346 -404.42346 209.49191 -562.32879 147.66183 1043.1427 -404.42346 0 1617000 -404.42641 -404.42641 -3.0879375 -31.107858 -27.856606 49.700652 -404.42641 0 1617100 -404.42646 -404.42646 -5.2220957 -4.5106248 -2.0671279 -9.0885345 -404.42646 0 1617200 -404.42646 -404.42646 0.26156293 -1.1505453 -2.5571829 4.492417 -404.42646 0 1617300 -404.42646 -404.42646 0.98486018 2.0811218 1.2219597 -0.34850094 -404.42646 0 1617400 -404.42647 -404.42647 -0.42600902 -0.040817436 -1.1659309 -0.071278752 -404.42647 0 1617500 -404.42647 -404.42647 -0.0069371707 -0.14314606 0.13252512 -0.010190572 -404.42647 0 1617600 -404.42647 -404.42647 0.43125878 0.57984572 0.39365895 0.32027165 -404.42647 0 1617700 -404.42647 -404.42647 0.044386761 0.010531356 0.084183656 0.038445272 -404.42647 0 1617800 -404.42647 -404.42647 0.033906719 0.037106639 0.039774091 0.024839428 -404.42647 0 1617900 -404.42647 -404.42647 -0.0062307225 -0.012650805 -0.012813685 0.0067723222 -404.42647 0 1618000 -404.42647 -404.42647 -0.21905633 -0.64640584 -0.43254659 0.42178343 -404.42647 0 1618100 -404.42647 -404.42647 0.11236706 -0.26078491 0.37340889 0.2244772 -404.42647 0 1618200 -404.42647 -404.42647 -0.035862749 0.016790962 0.016220255 -0.14059946 -404.42647 0 1618300 -404.42647 -404.42647 0.043532937 0.065840397 0.020470573 0.04428784 -404.42647 0 1618361 -404.42647 -404.42647 0.0086453402 0.047472877 0.067953934 -0.08949079 -404.42647 0 Loop time of 30.0214 on 1 procs for 1441 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.423459954 -404.426465491 -404.426465491 Force two-norm initial, final = 1.05987 0.000116908 Force max component initial, final = 0.891255 7.64503e-05 Final line search alpha, max atom move = 1 7.64503e-05 Iterations, force evaluations = 1441 2881 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.144 | 26.144 | 26.144 | 0.0 | 87.09 Neigh | 1.1425 | 1.1425 | 1.1425 | 0.0 | 3.81 Comm | 0.80771 | 0.80771 | 0.80771 | 0.0 | 2.69 Output | 0.00067687 | 0.00067687 | 0.00067687 | 0.0 | 0.00 Modify | 0.0032964 | 0.0032964 | 0.0032964 | 0.0 | 0.01 Other | | 1.923 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 Neighbor list builds = 129 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1618361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1618361 -404.33133 -404.33133 183.61519 -488.858 127.48579 912.21777 -404.33133 0 1618400 -404.3335 -404.3335 28.48444 47.437506 14.586967 23.428848 -404.3335 0 1618500 -404.33359 -404.33359 -4.1506199 -20.265015 -8.7404721 16.553627 -404.33359 0 1618600 -404.33359 -404.33359 -3.9965972 0.35845441 -11.491077 -0.85716864 -404.33359 0 1618700 -404.33359 -404.33359 -2.3910619 -3.5047957 -2.3061167 -1.3622733 -404.33359 0 1618800 -404.33359 -404.33359 3.9012367 0.93848992 4.4819564 6.2832636 -404.33359 0 1618900 -404.33359 -404.33359 0.46453147 1.127066 -1.4270117 1.6935401 -404.33359 0 1619000 -404.33359 -404.33359 3.8815935 4.6703298 2.6053001 4.3691508 -404.33359 0 1619100 -404.33359 -404.33359 -0.040235821 -0.2695811 -0.025133464 0.1740071 -404.33359 0 1619200 -404.33359 -404.33359 0.074141973 0.055079483 0.010156834 0.1571896 -404.33359 0 1619300 -404.33359 -404.33359 -0.0040102932 -0.0043329386 -0.0048318139 -0.0028661271 -404.33359 0 1619400 -404.33359 -404.33359 -0.00056099603 -0.00077326206 -0.00075758337 -0.00015214267 -404.33359 0 1619500 -404.33359 -404.33359 -3.0638836e-07 -2.3513696e-07 -3.1234507e-07 -3.7168305e-07 -404.33359 0 1619600 -404.33359 -404.33359 -5.520957e-08 9.3571711e-09 -1.0829418e-07 -6.66917e-08 -404.33359 0 1619643 -404.33359 -404.33359 3.6084375e-09 9.4306609e-09 -4.0400799e-10 1.7986596e-09 -404.33359 0 Loop time of 26.8726 on 1 procs for 1282 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.331330065 -404.333594446 -404.333594446 Force two-norm initial, final = 0.925281 1.23791e-11 Force max component initial, final = 0.779536 8.06205e-12 Final line search alpha, max atom move = 1 8.06205e-12 Iterations, force evaluations = 1282 2564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.418 | 23.418 | 23.418 | 0.0 | 87.14 Neigh | 1.0029 | 1.0029 | 1.0029 | 0.0 | 3.73 Comm | 0.86137 | 0.86137 | 0.86137 | 0.0 | 3.21 Output | 0.00065827 | 0.00065827 | 0.00065827 | 0.0 | 0.00 Modify | 0.0029404 | 0.0029404 | 0.0029404 | 0.0 | 0.01 Other | | 1.587 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 Neighbor list builds = 140 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1619643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1619643 -404.25725 -404.25725 151.92819 -389.88947 108.31643 737.35762 -404.25725 0 1619700 -404.25868 -404.25868 8.7034292 10.117394 6.1739821 9.8189118 -404.25868 0 1619800 -404.25871 -404.25871 2.2695759 4.1145028 0.29459442 2.3996304 -404.25871 0 1619900 -404.25871 -404.25871 -0.55633652 0.75674717 -1.0191608 -1.406596 -404.25871 0 1620000 -404.25871 -404.25871 -0.26579209 0.085818029 -1.6400882 0.75689389 -404.25871 0 1620100 -404.25871 -404.25871 0.67484145 0.37118137 0.37654959 1.2767934 -404.25871 0 1620200 -404.25871 -404.25871 -0.23749642 -0.51410157 -0.35836795 0.15998028 -404.25871 0 1620283 -404.25871 -404.25871 -0.04332895 -0.019384095 -0.021179041 -0.089423715 -404.25871 0 Loop time of 13.2713 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 = -404.257246046 -404.258710947 -404.258710947 Force two-norm initial, final = 0.746268 8.29845e-05 Force max component initial, final = 0.630219 7.6424e-05 Final line search alpha, max atom move = 1 7.6424e-05 Iterations, force evaluations = 640 1280 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.64 | 11.64 | 11.64 | 0.0 | 87.71 Neigh | 0.31625 | 0.31625 | 0.31625 | 0.0 | 2.38 Comm | 0.27726 | 0.27726 | 0.27726 | 0.0 | 2.09 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.00 Modify | 0.0014801 | 0.0014801 | 0.0014801 | 0.0 | 0.01 Other | | 1.036 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 45 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 : 1620283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1620283 -404.20416 -404.20416 110.32136 -280.98296 78.452435 533.49459 -404.20416 0 1620300 -404.20482 -404.20482 47.420051 100.07263 34.915713 7.2718125 -404.20482 0 1620400 -404.20492 -404.20492 -5.6480511 3.3635161 -11.844577 -8.4630921 -404.20492 0 1620500 -404.20492 -404.20492 0.72394019 -2.8482104 3.4832632 1.5367678 -404.20492 0 1620600 -404.20492 -404.20492 -1.2204614 -0.4170715 -1.3593866 -1.8849261 -404.20492 0 1620700 -404.20492 -404.20492 0.34906831 0.23383899 0.18584264 0.6275233 -404.20492 0 1620800 -404.20492 -404.20492 0.082701946 -0.28189631 -0.16883133 0.69883347 -404.20492 0 1620900 -404.20492 -404.20492 0.0034387869 0.067292841 -0.029950291 -0.02702619 -404.20492 0 1620902 -404.20492 -404.20492 -0.066404422 -0.13348946 -0.060939115 -0.0047846921 -404.20492 0 Loop time of 13.2152 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 = linesearch alpha is zero Energy initial, next-to-last, final = -404.204164635 -404.20492001 -404.20492001 Force two-norm initial, final = 0.539251 0.000147075 Force max component initial, final = 0.456045 0.000114149 Final line search alpha, max atom move = 0.5 5.70744e-05 Iterations, force evaluations = 619 1238 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.556 | 11.556 | 11.556 | 0.0 | 87.44 Neigh | 0.73755 | 0.73755 | 0.73755 | 0.0 | 5.58 Comm | 0.30863 | 0.30863 | 0.30863 | 0.0 | 2.34 Output | 0.00039959 | 0.00039959 | 0.00039959 | 0.0 | 0.00 Modify | 0.0013895 | 0.0013895 | 0.0013895 | 0.0 | 0.01 Other | | 0.6116 | | | 4.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 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 : 1620902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1620902 -404.17396 -404.17396 76.808439 -139.2953 47.037426 322.6832 -404.17396 0 1621000 -404.17422 -404.17422 -3.2335557 -6.048684 -7.8896164 4.2376334 -404.17422 0 1621100 -404.17422 -404.17422 2.5312107 -0.21492685 5.100684 2.7078748 -404.17422 0 1621200 -404.17422 -404.17422 0.36874038 0.94571362 0.6905343 -0.53002678 -404.17422 0 1621300 -404.17422 -404.17422 0.2677714 0.35625452 0.26644236 0.18061731 -404.17422 0 1621328 -404.17422 -404.17422 -0.077378391 -0.050822355 -0.034491889 -0.14682093 -404.17422 0 Loop time of 9.03893 on 1 procs for 426 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 = -404.173959886 -404.174224518 -404.174224518 Force two-norm initial, final = 0.314445 0.000143765 Force max component initial, final = 0.275894 0.000125528 Final line search alpha, max atom move = 0.5 6.27642e-05 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7531 | 7.7531 | 7.7531 | 0.0 | 85.77 Neigh | 0.49183 | 0.49183 | 0.49183 | 0.0 | 5.44 Comm | 0.20343 | 0.20343 | 0.20343 | 0.0 | 2.25 Output | 0.00019479 | 0.00019479 | 0.00019479 | 0.0 | 0.00 Modify | 0.00099778 | 0.00099778 | 0.00099778 | 0.0 | 0.01 Other | | 0.5893 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 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 : 1621328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1621328 -404.16745 -404.16745 14.360126 -30.655466 8.7493328 64.986511 -404.16745 0 1621400 -404.16747 -404.16747 -1.2259113 -1.8598031 -3.236937 1.4190063 -404.16747 0 1621500 -404.16747 -404.16747 -1.4205486 -0.73687678 -0.65815323 -2.8666158 -404.16747 0 1621600 -404.16747 -404.16747 1.1175986 0.26186511 0.31200194 2.7789289 -404.16747 0 1621700 -404.16747 -404.16747 -0.13734845 -0.06543838 -0.20575105 -0.14085591 -404.16747 0 1621800 -404.16747 -404.16747 0.19528748 0.44197798 0.55635886 -0.41247439 -404.16747 0 1621900 -404.16747 -404.16747 0.2456111 0.17092869 0.76282563 -0.19692102 -404.16747 0 1622000 -404.16747 -404.16747 0.01171964 -0.0044802624 0.0018056558 0.037833526 -404.16747 0 1622100 -404.16747 -404.16747 0.042392948 -0.0085913856 -0.08170008 0.21747031 -404.16747 0 1622200 -404.16747 -404.16747 0.23903782 0.092875468 0.10256847 0.52166954 -404.16747 0 1622204 -404.16747 -404.16747 0.013754511 -0.0032870171 -0.0022084516 0.046759001 -404.16747 0 Loop time of 17.5411 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 = -404.167449802 -404.167472634 -404.167472634 Force two-norm initial, final = 0.0666407 4.77509e-05 Force max component initial, final = 0.0555674 3.99816e-05 Final line search alpha, max atom move = 1 3.99816e-05 Iterations, force evaluations = 876 1755 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.99 | 15.99 | 15.99 | 0.0 | 91.16 Neigh | 0.068183 | 0.068183 | 0.068183 | 0.0 | 0.39 Comm | 0.4592 | 0.4592 | 0.4592 | 0.0 | 2.62 Output | 0.00046062 | 0.00046062 | 0.00046062 | 0.0 | 0.00 Modify | 0.0019779 | 0.0019779 | 0.0019779 | 0.0 | 0.01 Other | | 1.022 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 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 : 1622204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1622204 -404.18475 -404.18475 -29.389738 92.948726 -21.206932 -159.91101 -404.18475 0 1622300 -404.18484 -404.18484 -2.6223624 -1.2740107 -0.95510446 -5.637972 -404.18484 0 1622400 -404.18484 -404.18484 -2.1531201 -4.3571747 -0.90641544 -1.1957703 -404.18484 0 1622500 -404.18484 -404.18484 0.020507008 0.61572509 0.65474458 -1.2089486 -404.18484 0 1622574 -404.18484 -404.18484 -0.017855017 -0.1831968 0.084969364 0.044662386 -404.18484 0 Loop time of 7.76602 on 1 procs for 370 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 = -404.184745255 -404.184838896 -404.184838896 Force two-norm initial, final = 0.166882 0.000215513 Force max component initial, final = 0.136735 0.000156615 Final line search alpha, max atom move = 0.25 3.91538e-05 Iterations, force evaluations = 370 742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7483 | 6.7483 | 6.7483 | 0.0 | 86.89 Neigh | 0.31606 | 0.31606 | 0.31606 | 0.0 | 4.07 Comm | 0.19323 | 0.19323 | 0.19323 | 0.0 | 2.49 Output | 0.00015497 | 0.00015497 | 0.00015497 | 0.0 | 0.00 Modify | 0.00086308 | 0.00086308 | 0.00086308 | 0.0 | 0.01 Other | | 0.5074 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1622574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1622574 -404.22538 -404.22538 -71.850395 213.80298 -42.757626 -386.59654 -404.22538 0 1622600 -404.22578 -404.22578 -23.395264 -44.801085 -1.7029817 -23.681726 -404.22578 0 1622700 -404.22581 -404.22581 -6.4263679 -1.3392603 -2.7970598 -15.142784 -404.22581 0 1622800 -404.22581 -404.22581 0.81843515 -0.3796272 -0.019857714 2.8547904 -404.22581 0 1622900 -404.22581 -404.22581 -0.68728466 -0.98247444 -1.1754622 0.096082613 -404.22581 0 1623000 -404.22581 -404.22581 -0.038062596 -0.054764284 0.1623629 -0.2217864 -404.22581 0 1623059 -404.22581 -404.22581 0.055813251 0.0077079489 -0.0097873269 0.16951913 -404.22581 0 Loop time of 10.0422 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 = linesearch alpha is zero Energy initial, next-to-last, final = -404.225377825 -404.225812835 -404.225812835 Force two-norm initial, final = 0.39474 0.000155882 Force max component initial, final = 0.330522 0.000144938 Final line search alpha, max atom move = 0.5 7.24689e-05 Iterations, force evaluations = 485 970 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8575 | 8.8575 | 8.8575 | 0.0 | 88.20 Neigh | 0.23262 | 0.23262 | 0.23262 | 0.0 | 2.32 Comm | 0.30459 | 0.30459 | 0.30459 | 0.0 | 3.03 Output | 0.0002687 | 0.0002687 | 0.0002687 | 0.0 | 0.00 Modify | 0.0011246 | 0.0011246 | 0.0011246 | 0.0 | 0.01 Other | | 0.6461 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43324 ave 43324 max 43324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43324 Ave neighs/atom = 373.483 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 : 1623059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1623059 -404.28817 -404.28817 -114.66531 341.36368 -92.201418 -593.1582 -404.28817 0 1623100 -404.28914 -404.28914 -13.672022 38.209594 -38.685981 -40.539679 -404.28914 0 1623200 -404.2892 -404.2892 -5.0148246 -2.4211155 -9.8048409 -2.8185175 -404.2892 0 1623300 -404.2892 -404.2892 -0.59312489 -0.85953454 0.50083411 -1.4206742 -404.2892 0 1623400 -404.2892 -404.2892 0.56001952 0.32264512 0.46543396 0.89197948 -404.2892 0 1623500 -404.2892 -404.2892 -0.15554241 -0.19466391 -0.20330904 -0.068654279 -404.2892 0 1623600 -404.2892 -404.2892 0.0076374164 -0.043328206 0.073196069 -0.0069556141 -404.2892 0 1623700 -404.2892 -404.2892 0.029214291 0.04296323 0.077721739 -0.033042097 -404.2892 0 1623799 -404.2892 -404.2892 0.035666614 0.02536323 0.024774419 0.056862193 -404.2892 0 Loop time of 15.4615 on 1 procs for 740 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.288174544 -404.289198771 -404.289198771 Force two-norm initial, final = 0.612993 6.56868e-05 Force max component initial, final = 0.507086 4.86139e-05 Final line search alpha, max atom move = 1 4.86139e-05 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.389 | 13.389 | 13.389 | 0.0 | 86.60 Neigh | 0.60686 | 0.60686 | 0.60686 | 0.0 | 3.93 Comm | 0.34065 | 0.34065 | 0.34065 | 0.0 | 2.20 Output | 0.020737 | 0.020737 | 0.020737 | 0.0 | 0.13 Modify | 0.0016797 | 0.0016797 | 0.0016797 | 0.0 | 0.01 Other | | 1.102 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43340 ave 43340 max 43340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43340 Ave neighs/atom = 373.621 Neighbor list builds = 72 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1623799 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1623799 -404.37071 -404.37071 -160.83114 409.21844 -101.36771 -790.34414 -404.37071 0 1623800 -404.37087 -404.37087 117.64069 153.07601 47.266645 152.57942 -404.37087 0 1623900 -404.37248 -404.37248 7.0296133 13.918464 -0.93248475 8.102861 -404.37248 0 1624000 -404.3725 -404.3725 0.55067584 -2.431386 3.6007448 0.48266874 -404.3725 0 1624100 -404.3725 -404.3725 -0.095167331 1.4243677 -2.5564104 0.84654071 -404.3725 0 1624200 -404.3725 -404.3725 0.4724875 -0.63095801 1.5096476 0.53877292 -404.3725 0 1624300 -404.3725 -404.3725 0.2354571 0.45377412 0.52609042 -0.27349323 -404.3725 0 1624400 -404.3725 -404.3725 0.18583742 0.14868428 0.15144245 0.25738554 -404.3725 0 1624500 -404.3725 -404.3725 0.0046212114 0.030349465 0.015814413 -0.032300244 -404.3725 0 1624600 -404.3725 -404.3725 0.051659491 0.068054807 0.069055741 0.017867924 -404.3725 0 1624700 -404.3725 -404.3725 0.0015073046 0.0068375077 -0.0044803873 0.0021647933 -404.3725 0 1624800 -404.3725 -404.3725 1.9682834e-05 -0.00018580285 -6.7958841e-05 0.00031281019 -404.3725 0 1624900 -404.3725 -404.3725 4.9859177e-07 8.7034954e-08 1.1023932e-06 3.0634716e-07 -404.3725 0 1625000 -404.3725 -404.3725 8.8027896e-09 -2.6124244e-08 -3.4724526e-08 8.7257139e-08 -404.3725 0 1625007 -404.3725 -404.3725 1.1554091e-08 4.4804734e-09 2.2712827e-08 7.4689729e-09 -404.3725 0 Loop time of 24.7081 on 1 procs for 1208 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.370709138 -404.372498416 -404.372498416 Force two-norm initial, final = 0.795406 2.28196e-11 Force max component initial, final = 0.675581 1.94132e-11 Final line search alpha, max atom move = 1 1.94132e-11 Iterations, force evaluations = 1208 2416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.272 | 22.272 | 22.272 | 0.0 | 90.14 Neigh | 0.43923 | 0.43923 | 0.43923 | 0.0 | 1.78 Comm | 0.54073 | 0.54073 | 0.54073 | 0.0 | 2.19 Output | 0.00064278 | 0.00064278 | 0.00064278 | 0.0 | 0.00 Modify | 0.019121 | 0.019121 | 0.019121 | 0.0 | 0.08 Other | | 1.436 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43344 ave 43344 max 43344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43344 Ave neighs/atom = 373.655 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1625007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1625007 -404.46991 -404.46991 -182.23543 501.53597 -120.57629 -927.66596 -404.46991 0 1625100 -404.4724 -404.4724 -4.2843511 -13.030639 -0.6343545 0.81193956 -404.4724 0 1625200 -404.47243 -404.47243 -7.6332545 -10.473361 -7.0128286 -5.4135738 -404.47243 0 1625300 -404.47243 -404.47243 -0.47591636 0.24670936 0.036261451 -1.7107199 -404.47243 0 1625400 -404.47243 -404.47243 -0.52550944 0.1834365 -0.76568655 -0.99427827 -404.47243 0 1625500 -404.47243 -404.47243 -1.0786271 -0.7668749 -1.3809294 -1.0880769 -404.47243 0 1625600 -404.47243 -404.47243 -0.010579227 0.19419506 -0.0809448 -0.14498794 -404.47243 0 1625700 -404.47243 -404.47243 -0.14211973 -0.26614956 -0.07804892 -0.082160709 -404.47243 0 1625747 -404.47243 -404.47243 -0.024336738 -0.042676523 -0.030773655 0.00043996325 -404.47243 0 Loop time of 15.7712 on 1 procs for 740 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.469912851 -404.47243138 -404.47243138 Force two-norm initial, final = 0.942264 4.76867e-05 Force max component initial, final = 0.792835 3.64593e-05 Final line search alpha, max atom move = 1 3.64593e-05 Iterations, force evaluations = 740 1480 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.566 | 13.566 | 13.566 | 0.0 | 86.02 Neigh | 0.82042 | 0.82042 | 0.82042 | 0.0 | 5.20 Comm | 0.3521 | 0.3521 | 0.3521 | 0.0 | 2.23 Output | 0.020746 | 0.020746 | 0.020746 | 0.0 | 0.13 Modify | 0.018152 | 0.018152 | 0.018152 | 0.0 | 0.12 Other | | 0.9936 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43388 ave 43388 max 43388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43388 Ave neighs/atom = 374.034 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 : 1625747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1625747 -404.5807 -404.5807 -220.47794 540.94322 -140.8317 -1061.5453 -404.5807 0 1625800 -404.58376 -404.58376 19.729808 3.6794993 48.06992 7.4400047 -404.58376 0 1625900 -404.58392 -404.58392 -0.89396398 -1.194264 -4.4184235 2.9307956 -404.58392 0 1626000 -404.58392 -404.58392 -0.015424939 -1.669542 -2.1180708 3.7413379 -404.58392 0 1626100 -404.58392 -404.58392 -0.77704165 -2.8191426 -0.44138942 0.92940707 -404.58392 0 1626200 -404.58392 -404.58392 0.061493735 -0.10836279 0.11702472 0.17581927 -404.58392 0 1626300 -404.58392 -404.58392 0.076814582 0.054748222 0.19811461 -0.022419084 -404.58392 0 1626400 -404.58392 -404.58392 -0.033099449 -0.037075992 -0.06177965 -0.00044270494 -404.58392 0 1626500 -404.58392 -404.58392 -0.007890061 0.013894932 -0.011005256 -0.026559859 -404.58392 0 1626600 -404.58392 -404.58392 0.0023137079 0.0018106174 -0.001805177 0.0069356833 -404.58392 0 1626653 -404.58392 -404.58392 0.0045176706 0.0082855773 0.00019724271 0.0050701917 -404.58392 0 Loop time of 19.0829 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 = -404.580700808 -404.583923719 -404.583923719 Force two-norm initial, final = 1.06366 8.35938e-06 Force max component initial, final = 0.907101 7.07674e-06 Final line search alpha, max atom move = 1 7.07674e-06 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.469 | 16.469 | 16.469 | 0.0 | 86.30 Neigh | 0.76575 | 0.76575 | 0.76575 | 0.0 | 4.01 Comm | 0.60246 | 0.60246 | 0.60246 | 0.0 | 3.16 Output | 0.041319 | 0.041319 | 0.041319 | 0.0 | 0.22 Modify | 0.0022774 | 0.0022774 | 0.0022774 | 0.0 | 0.01 Other | | 1.202 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43408 ave 43408 max 43408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43408 Ave neighs/atom = 374.207 Neighbor list builds = 96 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 : 1626653 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1626653 -404.69712 -404.69712 -219.35955 573.47203 -149.05728 -1082.4934 -404.69712 0 1626700 -404.70042 -404.70042 39.421639 -54.249217 59.50712 113.00701 -404.70042 0 1626800 -404.70059 -404.70059 -11.669816 -14.350939 -5.1989175 -15.459591 -404.70059 0 1626900 -404.7006 -404.7006 -3.3292772 -7.0469707 0.30995048 -3.2508115 -404.7006 0 1627000 -404.7006 -404.7006 1.6324921 1.8336883 -0.60596744 3.6697553 -404.7006 0 1627100 -404.7006 -404.7006 0.2354179 0.15250654 0.31208224 0.24166493 -404.7006 0 1627200 -404.7006 -404.7006 0.00013538854 0.0023389695 0.0021882128 -0.0041210167 -404.7006 0 1627300 -404.7006 -404.7006 4.2473186e-07 4.403964e-07 4.5386457e-07 3.7993462e-07 -404.7006 0 1627400 -404.7006 -404.7006 9.1900871e-09 1.2599656e-08 4.8472484e-09 1.0123357e-08 -404.7006 0 1627403 -404.7006 -404.7006 6.4886939e-08 4.5653809e-08 6.5076608e-08 8.39304e-08 -404.7006 0 Loop time of 16.2075 on 1 procs for 750 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.697119227 -404.70060197 -404.70060197 Force two-norm initial, final = 1.09473 9.90288e-11 Force max component initial, final = 0.924804 7.17156e-11 Final line search alpha, max atom move = 1 7.17156e-11 Iterations, force evaluations = 750 1500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.724 | 13.724 | 13.724 | 0.0 | 84.68 Neigh | 0.97544 | 0.97544 | 0.97544 | 0.0 | 6.02 Comm | 0.38039 | 0.38039 | 0.38039 | 0.0 | 2.35 Output | 0.00037146 | 0.00037146 | 0.00037146 | 0.0 | 0.00 Modify | 0.0018685 | 0.0018685 | 0.0018685 | 0.0 | 0.01 Other | | 1.125 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43420 ave 43420 max 43420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43420 Ave neighs/atom = 374.31 Neighbor list builds = 125 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 : 1627403 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1627403 -404.81119 -404.81119 -225.36043 538.11192 -161.38657 -1052.8067 -404.81119 0 1627500 -404.8145 -404.8145 -4.0088041 3.7612658 -2.1544962 -13.633182 -404.8145 0 1627600 -404.81454 -404.81454 2.9627241 -2.947438 6.6257761 5.2098342 -404.81454 0 1627700 -404.81455 -404.81455 1.6608021 4.9838037 -5.9990595 5.9976621 -404.81455 0 1627800 -404.81455 -404.81455 -0.21272328 -0.32762923 -0.89345722 0.58291659 -404.81455 0 1627900 -404.81455 -404.81455 -0.26138915 0.018800878 -0.35097005 -0.45199828 -404.81455 0 1628000 -404.81455 -404.81455 -0.029514044 -0.050469613 -0.032680775 -0.005391744 -404.81455 0 1628100 -404.81455 -404.81455 -0.0064678563 -0.0075270582 -0.0081759412 -0.0037005696 -404.81455 0 1628132 -404.81455 -404.81455 -9.5871187e-05 -0.0017782729 -0.00084856751 0.0023392268 -404.81455 0 Loop time of 15.7043 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 = -404.811190877 -404.814545865 -404.814545865 Force two-norm initial, final = 1.05912 7.03608e-06 Force max component initial, final = 0.899268 1.9984e-06 Final line search alpha, max atom move = 1 1.9984e-06 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.718 | 13.718 | 13.718 | 0.0 | 87.35 Neigh | 0.84714 | 0.84714 | 0.84714 | 0.0 | 5.39 Comm | 0.2832 | 0.2832 | 0.2832 | 0.0 | 1.80 Output | 0.00036049 | 0.00036049 | 0.00036049 | 0.0 | 0.00 Modify | 0.0020065 | 0.0020065 | 0.0020065 | 0.0 | 0.01 Other | | 0.8532 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43440 ave 43440 max 43440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43440 Ave neighs/atom = 374.483 Neighbor list builds = 106 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 : 1628132 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1628132 -404.91407 -404.91407 -200.6235 484.45588 -158.67477 -927.65161 -404.91407 0 1628200 -404.91669 -404.91669 -37.571978 -69.162637 21.987556 -65.540853 -404.91669 0 1628300 -404.91676 -404.91676 0.47327906 -0.48310991 -0.12789803 2.0308451 -404.91676 0 1628400 -404.91676 -404.91676 0.94991413 0.512274 1.0737672 1.2637012 -404.91676 0 1628500 -404.91676 -404.91676 0.15271419 -0.24089967 0.52702272 0.17201954 -404.91676 0 1628600 -404.91676 -404.91676 0.030541109 0.050107529 0.28652202 -0.24500622 -404.91676 0 1628700 -404.91676 -404.91676 -0.044312717 -0.18560153 -0.13206951 0.18473289 -404.91676 0 1628800 -404.91676 -404.91676 -0.0027088303 -0.00037136685 -0.0044644677 -0.0032906564 -404.91676 0 1628900 -404.91676 -404.91676 -7.2865925e-05 0.00015677811 -0.00031413081 -6.1245081e-05 -404.91676 0 1629000 -404.91676 -404.91676 -3.3107146e-08 2.1891089e-08 2.2207048e-09 -1.2343323e-07 -404.91676 0 1629100 -404.91676 -404.91676 -4.2054425e-09 -3.879594e-09 -5.282236e-09 -3.4544976e-09 -404.91676 0 1629198 -404.91676 -404.91676 -1.4228567e-09 9.9910626e-10 5.0733498e-11 -5.3184098e-09 -404.91676 0 Loop time of 22.1641 on 1 procs for 1066 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.914066804 -404.916764859 -404.916764859 Force two-norm initial, final = 0.939945 5.412e-12 Force max component initial, final = 0.792213 4.54259e-12 Final line search alpha, max atom move = 1 4.54259e-12 Iterations, force evaluations = 1066 2132 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.307 | 19.307 | 19.307 | 0.0 | 87.11 Neigh | 0.57674 | 0.57674 | 0.57674 | 0.0 | 2.60 Comm | 0.78343 | 0.78343 | 0.78343 | 0.0 | 3.53 Output | 0.00050664 | 0.00050664 | 0.00050664 | 0.0 | 0.00 Modify | 0.02296 | 0.02296 | 0.02296 | 0.0 | 0.10 Other | | 1.474 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43420 ave 43420 max 43420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43420 Ave neighs/atom = 374.31 Neighbor list builds = 76 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1629198 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1629198 -404.9958 -404.9958 -158.38761 382.1772 -127.73309 -729.60694 -404.9958 0 1629200 -404.99597 -404.99597 -160.06674 -289.66829 -162.48401 -28.047909 -404.99597 0 1629300 -404.9975 -404.9975 14.476458 21.603828 -57.128284 78.953831 -404.9975 0 1629400 -404.99751 -404.99751 -2.10335 -4.5826405 -2.581665 0.85425536 -404.99751 0 1629500 -404.99751 -404.99751 1.6876076 4.9038118 0.82013944 -0.6611284 -404.99751 0 1629600 -404.99752 -404.99752 -0.2556453 -1.772179 -3.9174579 4.9227009 -404.99752 0 1629700 -404.99752 -404.99752 0.26009285 -1.1869778 1.1854313 0.78182503 -404.99752 0 1629800 -404.99752 -404.99752 0.18622033 0.28677077 0.21213376 0.059756471 -404.99752 0 1629900 -404.99752 -404.99752 -0.008528389 0.0039504479 0.0034076407 -0.032943256 -404.99752 0 1630000 -404.99752 -404.99752 0.014400196 0.042023863 -0.0045901493 0.0057668751 -404.99752 0 1630100 -404.99752 -404.99752 -0.0063257279 -0.0022937303 -0.010099753 -0.0065837004 -404.99752 0 1630191 -404.99752 -404.99752 -0.0033980893 -0.0038837624 -0.0027596773 -0.0035508283 -404.99752 0 Loop time of 20.9034 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 = -404.995802659 -404.997515377 -404.997515377 Force two-norm initial, final = 0.740399 5.69747e-06 Force max component initial, final = 0.622979 3.31495e-06 Final line search alpha, max atom move = 1 3.31495e-06 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.496 | 18.496 | 18.496 | 0.0 | 88.48 Neigh | 0.68217 | 0.68217 | 0.68217 | 0.0 | 3.26 Comm | 0.48212 | 0.48212 | 0.48212 | 0.0 | 2.31 Output | 0.00051069 | 0.00051069 | 0.00051069 | 0.0 | 0.00 Modify | 0.0023582 | 0.0023582 | 0.0023582 | 0.0 | 0.01 Other | | 1.24 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43432 ave 43432 max 43432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43432 Ave neighs/atom = 374.414 Neighbor list builds = 96 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1630191 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1630191 -405.04737 -405.04737 -85.056924 269.64203 -77.556041 -447.25677 -405.04737 0 1630200 -405.04782 -405.04782 -102.63938 -31.090011 -189.96002 -86.868102 -405.04782 0 1630300 -405.04804 -405.04804 -4.1127429 -4.9814331 -6.2082553 -1.1485403 -405.04804 0 1630400 -405.04804 -405.04804 -0.099191655 0.31325433 0.77835605 -1.3891853 -405.04804 0 1630500 -405.04804 -405.04804 0.75354939 1.1457931 1.0426099 0.072245165 -405.04804 0 1630600 -405.04804 -405.04804 -0.099535843 0.19885898 0.11625717 -0.61372368 -405.04804 0 1630700 -405.04804 -405.04804 0.44196395 0.38572355 0.56784152 0.3723268 -405.04804 0 1630800 -405.04804 -405.04804 0.0053468985 0.098446628 -0.046662123 -0.035743809 -405.04804 0 1630900 -405.04804 -405.04804 0.0024035553 0.01126489 -0.038636145 0.034581922 -405.04804 0 1631000 -405.04804 -405.04804 2.174679e-05 5.8060859e-05 -1.2035039e-05 1.921455e-05 -405.04804 0 1631100 -405.04804 -405.04804 -5.1629566e-08 -2.9683608e-07 9.8471123e-08 4.3476257e-08 -405.04804 0 1631121 -405.04804 -405.04804 -2.7349212e-09 -7.6986251e-09 -1.8856377e-08 1.8350238e-08 -405.04804 0 Loop time of 19.3646 on 1 procs for 930 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.0473701 -405.048044264 -405.048044264 Force two-norm initial, final = 0.468805 2.87504e-11 Force max component initial, final = 0.38184 1.60985e-11 Final line search alpha, max atom move = 1 1.60985e-11 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.121 | 17.121 | 17.121 | 0.0 | 88.41 Neigh | 0.56951 | 0.56951 | 0.56951 | 0.0 | 2.94 Comm | 0.42454 | 0.42454 | 0.42454 | 0.0 | 2.19 Output | 0.00048399 | 0.00048399 | 0.00048399 | 0.0 | 0.00 Modify | 0.0021231 | 0.0021231 | 0.0021231 | 0.0 | 0.01 Other | | 1.247 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43418 ave 43418 max 43418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43418 Ave neighs/atom = 374.293 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1631121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1631121 -405.06198 -405.06198 -26.876342 89.088194 -43.776476 -125.94074 -405.06198 0 1631200 -405.06205 -405.06205 -5.1506064 -8.4917348 -11.723943 4.7638585 -405.06205 0 1631300 -405.06206 -405.06206 3.0557757 5.8667565 0.68936237 2.6112083 -405.06206 0 1631400 -405.06206 -405.06206 -1.194969 -1.4452527 -3.0574731 0.91781876 -405.06206 0 1631500 -405.06206 -405.06206 -0.25560069 -0.34088386 -0.057378576 -0.36853964 -405.06206 0 1631600 -405.06206 -405.06206 -0.02312525 -0.018103998 0.015768949 -0.067040701 -405.06206 0 1631700 -405.06206 -405.06206 -0.024857576 -0.050106345 -0.030960198 0.0064938169 -405.06206 0 1631800 -405.06206 -405.06206 -0.0035040923 -0.023595205 -0.0048495146 0.017932443 -405.06206 0 1631900 -405.06206 -405.06206 3.5102891e-05 -7.4331731e-07 0.00039796401 -0.00029191202 -405.06206 0 1632000 -405.06206 -405.06206 5.7446751e-08 -5.6425847e-07 5.2664411e-07 2.0995461e-07 -405.06206 0 1632100 -405.06206 -405.06206 3.4039863e-08 -6.8045369e-09 2.8512341e-08 8.0411786e-08 -405.06206 0 1632146 -405.06206 -405.06206 -1.2849297e-08 6.7687844e-09 -1.4592483e-08 -3.0724193e-08 -405.06206 0 Loop time of 20.9103 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 = -405.061975987 -405.062057409 -405.062057409 Force two-norm initial, final = 0.143992 2.97808e-11 Force max component initial, final = 0.107513 2.62292e-11 Final line search alpha, max atom move = 1 2.62292e-11 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.863 | 18.863 | 18.863 | 0.0 | 90.21 Neigh | 0.26421 | 0.26421 | 0.26421 | 0.0 | 1.26 Comm | 0.53089 | 0.53089 | 0.53089 | 0.0 | 2.54 Output | 0.00046587 | 0.00046587 | 0.00046587 | 0.0 | 0.00 Modify | 0.0023715 | 0.0023715 | 0.0023715 | 0.0 | 0.01 Other | | 1.249 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43406 ave 43406 max 43406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43406 Ave neighs/atom = 374.19 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 : 1632146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1632146 -405.03755 -405.03755 41.531832 -87.074386 0.65758509 211.0123 -405.03755 0 1632200 -405.03772 -405.03772 -9.1287783 -2.1045508 -7.0843909 -18.197393 -405.03772 0 1632300 -405.03773 -405.03773 -2.5901678 -6.4547741 -3.4905583 2.1748291 -405.03773 0 1632400 -405.03773 -405.03773 -0.31591821 -1.1328505 -0.47944184 0.66453774 -405.03773 0 1632500 -405.03773 -405.03773 0.35239648 0.30099417 0.028729776 0.7274655 -405.03773 0 1632600 -405.03773 -405.03773 -0.059245171 -0.19165514 -0.30038393 0.31430356 -405.03773 0 1632700 -405.03773 -405.03773 0.012541871 0.0094888926 0.016402755 0.011733965 -405.03773 0 1632772 -405.03773 -405.03773 -0.0009576117 -0.000173369 -0.0010505787 -0.0016488874 -405.03773 0 Loop time of 12.9538 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 = -405.03754851 -405.037727257 -405.037727257 Force two-norm initial, final = 0.206728 2.12395e-06 Force max component initial, final = 0.180133 1.40754e-06 Final line search alpha, max atom move = 1 1.40754e-06 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.719 | 11.719 | 11.719 | 0.0 | 90.47 Neigh | 0.24921 | 0.24921 | 0.24921 | 0.0 | 1.92 Comm | 0.32719 | 0.32719 | 0.32719 | 0.0 | 2.53 Output | 0.00030684 | 0.00030684 | 0.00030684 | 0.0 | 0.00 Modify | 0.021923 | 0.021923 | 0.021923 | 0.0 | 0.17 Other | | 0.6362 | | | 4.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 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 : 1632772 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1632772 -404.97682 -404.97682 118.35821 -252.31176 50.269284 557.11711 -404.97682 0 1632800 -404.97773 -404.97773 -4.9518697 0.66760185 -3.9700308 -11.55318 -404.97773 0 1632900 -404.9778 -404.9778 1.5415304 -0.037166431 1.4063551 3.2554025 -404.9778 0 1633000 -404.9778 -404.9778 1.2940746 -0.013581082 1.393838 2.501967 -404.9778 0 1633100 -404.9778 -404.9778 -1.4267379 -3.390998 0.17545467 -1.0646705 -404.9778 0 1633200 -404.9778 -404.9778 -0.043913827 -0.066224958 0.003203843 -0.068720365 -404.9778 0 1633300 -404.9778 -404.9778 0.011453095 0.01840824 -0.0028493781 0.018800424 -404.9778 0 1633400 -404.9778 -404.9778 -1.0389062e-05 5.6345738e-07 -2.3460124e-05 -8.2705189e-06 -404.9778 0 1633500 -404.9778 -404.9778 -2.7319351e-08 -3.4249793e-07 3.826601e-07 -1.2212022e-07 -404.9778 0 1633600 -404.9778 -404.9778 2.9749133e-09 7.6559025e-09 2.8887155e-09 -1.619878e-09 -404.9778 0 1633680 -404.9778 -404.9778 1.4582149e-08 1.7792952e-08 2.0580325e-08 5.373171e-09 -404.9778 0 Loop time of 18.7595 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 = -404.976820922 -404.977802777 -404.977802777 Force two-norm initial, final = 0.547563 2.52496e-11 Force max component initial, final = 0.475605 1.75698e-11 Final line search alpha, max atom move = 1 1.75698e-11 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.51 | 16.51 | 16.51 | 0.0 | 88.01 Neigh | 0.30447 | 0.30447 | 0.30447 | 0.0 | 1.62 Comm | 0.5118 | 0.5118 | 0.5118 | 0.0 | 2.73 Output | 0.00044703 | 0.00044703 | 0.00044703 | 0.0 | 0.00 Modify | 0.022679 | 0.022679 | 0.022679 | 0.0 | 0.12 Other | | 1.411 | | | 7.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43418 ave 43418 max 43418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43418 Ave neighs/atom = 374.293 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 : 1633680 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1633680 -404.88679 -404.88679 168.46268 -402.9253 86.649551 821.6638 -404.88679 0 1633700 -404.88864 -404.88864 -2.0020408 -53.727051 43.216031 4.5048976 -404.88864 0 1633800 -404.88888 -404.88888 10.32414 4.2606994 14.670439 12.041283 -404.88888 0 1633900 -404.8889 -404.8889 -3.0499782 -4.3439379 -0.51625138 -4.2897454 -404.8889 0 1634000 -404.8889 -404.8889 -1.1804835 -3.7237296 -3.4449748 3.6272538 -404.8889 0 1634100 -404.8889 -404.8889 -1.0970808 -0.93541623 -0.38403128 -1.9717948 -404.8889 0 1634200 -404.8889 -404.8889 0.12559996 0.17206127 0.12152576 0.08321284 -404.8889 0 1634300 -404.8889 -404.8889 0.13436498 0.17151684 0.0034038616 0.22817422 -404.8889 0 1634400 -404.8889 -404.8889 -0.024434104 -0.053571269 -0.048875174 0.029144131 -404.8889 0 1634441 -404.8889 -404.8889 0.0061975307 0.0028752827 0.005124472 0.010592838 -404.8889 0 Loop time of 16.6651 on 1 procs for 761 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.886794284 -404.888903806 -404.888903806 Force two-norm initial, final = 0.819568 1.31426e-05 Force max component initial, final = 0.701511 9.04255e-06 Final line search alpha, max atom move = 1 9.04255e-06 Iterations, force evaluations = 761 1522 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.273 | 14.273 | 14.273 | 0.0 | 85.64 Neigh | 0.97857 | 0.97857 | 0.97857 | 0.0 | 5.87 Comm | 0.42595 | 0.42595 | 0.42595 | 0.0 | 2.56 Output | 0.00039482 | 0.00039482 | 0.00039482 | 0.0 | 0.00 Modify | 0.001967 | 0.001967 | 0.001967 | 0.0 | 0.01 Other | | 0.9854 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43403 ave 43403 max 43403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43403 Ave neighs/atom = 374.164 Neighbor list builds = 113 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1634441 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1634441 -404.77681 -404.77681 217.83086 -505.7899 119.89782 1039.3847 -404.77681 0 1634500 -404.77991 -404.77991 -23.078352 -59.590041 -11.406241 1.7612266 -404.77991 0 1634600 -404.77999 -404.77999 -14.434467 -26.930232 -5.7544327 -10.618736 -404.77999 0 1634700 -404.78 -404.78 2.010809 12.258416 0.26685795 -6.4928467 -404.78 0 1634800 -404.78 -404.78 -0.92728482 -1.6593569 0.44893733 -1.5714349 -404.78 0 1634900 -404.78 -404.78 -0.50036082 -0.56644214 0.10895172 -1.043592 -404.78 0 1635000 -404.78 -404.78 0.11245288 0.15706748 0.046545941 0.13374522 -404.78 0 1635100 -404.78 -404.78 0.0011881115 0.0015777299 0.00060993902 0.0013766655 -404.78 0 1635200 -404.78 -404.78 5.5132391e-07 -9.2808898e-06 -9.5394377e-06 2.0474299e-05 -404.78 0 1635300 -404.78 -404.78 -2.9115421e-09 -8.105999e-09 1.3634036e-08 -1.4262663e-08 -404.78 0 1635378 -404.78 -404.78 1.5052396e-08 1.9271901e-08 9.5851212e-09 1.6300166e-08 -404.78 0 Loop time of 20.3307 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 = -404.776812257 -404.780003044 -404.780003044 Force two-norm initial, final = 1.03424 2.44722e-11 Force max component initial, final = 0.887516 1.64634e-11 Final line search alpha, max atom move = 1 1.64634e-11 Iterations, force evaluations = 937 1874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.218 | 17.218 | 17.218 | 0.0 | 84.69 Neigh | 1.354 | 1.354 | 1.354 | 0.0 | 6.66 Comm | 0.54544 | 0.54544 | 0.54544 | 0.0 | 2.68 Output | 0.00043917 | 0.00043917 | 0.00043917 | 0.0 | 0.00 Modify | 0.022741 | 0.022741 | 0.022741 | 0.0 | 0.11 Other | | 1.19 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43399 ave 43399 max 43399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43399 Ave neighs/atom = 374.129 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 : 1635378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1635378 -404.65674 -404.65674 240.44228 -570.17105 130.60841 1160.8895 -404.65674 0 1635400 -404.6602 -404.6602 -3.3098426 1.5537264 46.636816 -58.12007 -404.6602 0 1635500 -404.66055 -404.66055 -6.2830026 -2.2523142 -18.514984 1.9182901 -404.66055 0 1635600 -404.66057 -404.66057 3.0420632 -2.1223826 0.82961931 10.418953 -404.66057 0 1635700 -404.66057 -404.66057 1.840483 1.7331055 -0.41421873 4.2025623 -404.66057 0 1635800 -404.66057 -404.66057 -0.44538193 -0.98089275 -0.0031431832 -0.35210984 -404.66057 0 1635900 -404.66057 -404.66057 -0.32603043 -0.40340824 -0.21263307 -0.36204999 -404.66057 0 1636000 -404.66057 -404.66057 0.065178932 0.04205641 0.14645295 0.0070274328 -404.66057 0 1636100 -404.66057 -404.66057 0.0089556208 0.02565279 0.034392689 -0.033178616 -404.66057 0 1636200 -404.66057 -404.66057 -0.013329363 -0.011531078 -0.014433223 -0.014023789 -404.66057 0 1636300 -404.66057 -404.66057 0.00077988831 -0.0027673405 -0.0014332541 0.0065402595 -404.66057 0 1636400 -404.66057 -404.66057 0.0010618076 0.0016190219 0.0014936297 7.2771227e-05 -404.66057 0 1636500 -404.66057 -404.66057 1.4097843e-06 -2.9414605e-05 3.2765254e-05 8.7870406e-07 -404.66057 0 1636600 -404.66057 -404.66057 -2.4674094e-08 -8.2577905e-09 -2.2324114e-08 -4.3440376e-08 -404.66057 0 1636686 -404.66057 -404.66057 1.0850436e-08 1.9191206e-08 2.5970148e-08 -1.2610045e-08 -404.66057 0 Loop time of 27.2928 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 = -404.656741482 -404.660573447 -404.660573447 Force two-norm initial, final = 1.15569 3.18841e-11 Force max component initial, final = 0.991441 2.21811e-11 Final line search alpha, max atom move = 1 2.21811e-11 Iterations, force evaluations = 1308 2616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.898 | 23.898 | 23.898 | 0.0 | 87.56 Neigh | 0.86972 | 0.86972 | 0.86972 | 0.0 | 3.19 Comm | 0.5493 | 0.5493 | 0.5493 | 0.0 | 2.01 Output | 0.00064921 | 0.00064921 | 0.00064921 | 0.0 | 0.00 Modify | 0.023596 | 0.023596 | 0.023596 | 0.0 | 0.09 Other | | 1.951 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43362 ave 43362 max 43362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43362 Ave neighs/atom = 373.81 Neighbor list builds = 102 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1636686 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1636686 -404.53579 -404.53579 229.75396 -612.33606 130.80794 1170.79 -404.53579 0 1636700 -404.53914 -404.53914 4.9777692 162.28796 -314.0374 166.68275 -404.53914 0 1636800 -404.53964 -404.53964 -2.3542984 10.916852 -23.398687 5.4189397 -404.53964 0 1636900 -404.53966 -404.53966 1.7712061 1.9108282 0.99271934 2.4100709 -404.53966 0 1637000 -404.53966 -404.53966 0.98384468 5.1474975 0.45143104 -2.6473945 -404.53966 0 1637100 -404.53966 -404.53966 1.3135764 -0.22631093 1.3815587 2.7854815 -404.53966 0 1637200 -404.53966 -404.53966 0.0418495 -0.039519982 -0.33398349 0.49905198 -404.53966 0 1637300 -404.53966 -404.53966 0.11515029 0.070194449 0.45572498 -0.18046855 -404.53966 0 1637327 -404.53966 -404.53966 0.014024278 0.016334716 0.0095115134 0.016226605 -404.53966 0 Loop time of 13.9625 on 1 procs for 641 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.535792699 -404.539662881 -404.539662881 Force two-norm initial, final = 1.17986 7.42902e-05 Force max component initial, final = 1.00009 1.464e-05 Final line search alpha, max atom move = 1 1.464e-05 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.73 | 11.73 | 11.73 | 0.0 | 84.01 Neigh | 0.98196 | 0.98196 | 0.98196 | 0.0 | 7.03 Comm | 0.40772 | 0.40772 | 0.40772 | 0.0 | 2.92 Output | 0.00033545 | 0.00033545 | 0.00033545 | 0.0 | 0.00 Modify | 0.0014973 | 0.0014973 | 0.0014973 | 0.0 | 0.01 Other | | 0.841 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43330 ave 43330 max 43330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43330 Ave neighs/atom = 373.534 Neighbor list builds = 118 Dangerous builds = 71 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1637327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1637327 -404.42147 -404.42147 234.57734 -571.1237 134.21347 1140.6423 -404.42147 0 1637400 -404.42494 -404.42494 -3.6586459 -6.8648249 3.9671317 -8.0782443 -404.42494 0 1637500 -404.42499 -404.42499 -0.17620131 0.98844094 -1.2187045 -0.29834039 -404.42499 0 1637600 -404.42499 -404.42499 0.69355796 2.2507036 0.17250837 -0.34253805 -404.42499 0 1637700 -404.42499 -404.42499 -0.21291165 -0.024641278 -0.50656764 -0.10752603 -404.42499 0 1637800 -404.42499 -404.42499 -0.081005118 -0.51091842 0.14583594 0.12206713 -404.42499 0 1637900 -404.42499 -404.42499 -0.15975082 -0.31837613 -0.33354652 0.17267019 -404.42499 0 1638000 -404.42499 -404.42499 0.065366915 -0.042284504 0.0041453789 0.23423987 -404.42499 0 1638100 -404.42499 -404.42499 -0.0064658662 -0.033358271 -0.07436166 0.088322332 -404.42499 0 1638200 -404.42499 -404.42499 -0.32870518 -0.19201525 -0.080664746 -0.71343553 -404.42499 0 1638284 -404.42499 -404.42499 0.0024502253 -0.0036443474 -0.0037272704 0.014722294 -404.42499 0 Loop time of 19.9576 on 1 procs for 957 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.421466071 -404.424989549 -404.424989549 Force two-norm initial, final = 1.13887 1.81703e-05 Force max component initial, final = 0.974533 1.25767e-05 Final line search alpha, max atom move = 1 1.25767e-05 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.647 | 17.647 | 17.647 | 0.0 | 88.42 Neigh | 0.42346 | 0.42346 | 0.42346 | 0.0 | 2.12 Comm | 0.51824 | 0.51824 | 0.51824 | 0.0 | 2.60 Output | 0.00045657 | 0.00045657 | 0.00045657 | 0.0 | 0.00 Modify | 0.018754 | 0.018754 | 0.018754 | 0.0 | 0.09 Other | | 1.35 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43310 ave 43310 max 43310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43310 Ave neighs/atom = 373.362 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1638284 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1638284 -404.31975 -404.31975 202.63118 -519.77402 117.13808 1010.5295 -404.31975 0 1638300 -404.32209 -404.32209 -34.953899 -98.436839 79.62484 -86.0497 -404.32209 0 1638400 -404.32251 -404.32251 12.225208 4.4756488 5.490961 26.709014 -404.32251 0 1638500 -404.32252 -404.32252 -1.5834895 -1.3160156 -0.73304353 -2.7014094 -404.32252 0 1638600 -404.32252 -404.32252 -0.75691967 -0.33325785 -0.37282388 -1.5646773 -404.32252 0 1638700 -404.32252 -404.32252 -0.45016103 -0.7716073 -0.59399608 0.015120282 -404.32252 0 1638800 -404.32252 -404.32252 -0.16363945 -0.17965099 -0.17749121 -0.13377614 -404.32252 0 1638885 -404.32252 -404.32252 -0.085750473 -0.032206048 -0.018093086 -0.20695229 -404.32252 0 Loop time of 12.974 on 1 procs for 601 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.319752488 -404.3225171 -404.3225171 Force two-norm initial, final = 1.0145 0.000180844 Force max component initial, final = 0.863553 0.00017683 Final line search alpha, max atom move = 1 0.00017683 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.964 | 10.964 | 10.964 | 0.0 | 84.51 Neigh | 0.74586 | 0.74586 | 0.74586 | 0.0 | 5.75 Comm | 0.43144 | 0.43144 | 0.43144 | 0.0 | 3.33 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.00 Modify | 0.0018044 | 0.0018044 | 0.0018044 | 0.0 | 0.01 Other | | 0.8309 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43258 ave 43258 max 43258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43258 Ave neighs/atom = 372.914 Neighbor list builds = 76 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 : 1638885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1638885 -404.235 -404.235 173.16364 -432.14824 104.53516 847.10401 -404.235 0 1638900 -404.23668 -404.23668 -10.260732 51.486547 -5.8052245 -76.463519 -404.23668 0 1639000 -404.23692 -404.23692 6.6018771 15.637185 -10.529755 14.698201 -404.23692 0 1639100 -404.23692 -404.23692 0.53921091 1.97906 2.8577525 -3.2191797 -404.23692 0 1639200 -404.23692 -404.23692 0.95264029 0.75979986 0.35978477 1.7383362 -404.23692 0 1639300 -404.23692 -404.23692 0.13251719 0.26961065 -0.049484722 0.17742565 -404.23692 0 1639400 -404.23692 -404.23692 0.04126171 -0.0094580487 0.1496135 -0.016370321 -404.23692 0 1639500 -404.23692 -404.23692 0.076129845 -0.0050283113 -0.0035981288 0.23701597 -404.23692 0 1639600 -404.23692 -404.23692 0.052006406 -0.030811609 -0.027522593 0.21435342 -404.23692 0 1639700 -404.23692 -404.23692 0.037105485 -0.0095638665 -0.0077079084 0.12858823 -404.23692 0 1639800 -404.23692 -404.23692 -0.022193777 0.0052384208 0.0041521913 -0.075971944 -404.23692 0 1639900 -404.23692 -404.23692 -0.035153163 -0.019864451 -0.020450319 -0.06514472 -404.23692 0 1640000 -404.23692 -404.23692 -0.010686591 0.00937325 -0.019821346 -0.021611677 -404.23692 0 1640100 -404.23692 -404.23692 5.0256061e-08 8.0838435e-07 7.2628343e-07 -1.3838996e-06 -404.23692 0 1640160 -404.23692 -404.23692 -1.2592788e-07 -3.9480291e-07 4.5376964e-08 -2.8357702e-08 -404.23692 0 Loop time of 26.6879 on 1 procs for 1275 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.234999402 -404.236920148 -404.236920148 Force two-norm initial, final = 0.849437 3.43094e-10 Force max component initial, final = 0.724035 3.37563e-10 Final line search alpha, max atom move = 1 3.37563e-10 Iterations, force evaluations = 1275 2550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.756 | 23.756 | 23.756 | 0.0 | 89.01 Neigh | 0.45555 | 0.45555 | 0.45555 | 0.0 | 1.71 Comm | 0.68731 | 0.68731 | 0.68731 | 0.0 | 2.58 Output | 0.00074863 | 0.00074863 | 0.00074863 | 0.0 | 0.00 Modify | 0.0040786 | 0.0040786 | 0.0040786 | 0.0 | 0.02 Other | | 1.785 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 59 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 : 1640160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1640160 -404.17055 -404.17055 136.31955 -325.56824 83.385001 651.1419 -404.17055 0 1640200 -404.17163 -404.17163 -12.196633 -22.970166 -16.177619 2.5578844 -404.17163 0 1640300 -404.17167 -404.17167 3.1846117 2.1117769 3.1327645 4.3092937 -404.17167 0 1640400 -404.17167 -404.17167 2.3804814 0.51496332 -0.16424353 6.7907243 -404.17167 0 1640500 -404.17168 -404.17168 -0.30754425 -0.22852704 -0.42939029 -0.26471542 -404.17168 0 1640584 -404.17168 -404.17168 -0.085580113 -0.062536846 -0.097165226 -0.097038266 -404.17168 0 Loop time of 9.39553 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 = -404.170553365 -404.171675344 -404.171675344 Force two-norm initial, final = 0.650413 0.000138711 Force max component initial, final = 0.556638 8.30693e-05 Final line search alpha, max atom move = 1 8.30693e-05 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.58 | 7.58 | 7.58 | 0.0 | 80.68 Neigh | 0.77626 | 0.77626 | 0.77626 | 0.0 | 8.26 Comm | 0.2204 | 0.2204 | 0.2204 | 0.0 | 2.35 Output | 0.00019693 | 0.00019693 | 0.00019693 | 0.0 | 0.00 Modify | 0.0012567 | 0.0012567 | 0.0012567 | 0.0 | 0.01 Other | | 0.8174 | | | 8.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 84 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1640584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1640584 -404.12863 -404.12863 88.140433 -211.77903 50.495297 425.70504 -404.12863 0 1640600 -404.12903 -404.12903 14.688665 57.602385 57.297877 -70.834267 -404.12903 0 1640700 -404.12911 -404.12911 -5.899738 -5.6675457 -2.0152678 -10.0164 -404.12911 0 1640800 -404.12911 -404.12911 -1.3598573 -2.8223145 -1.0665189 -0.19073849 -404.12911 0 1640900 -404.12911 -404.12911 0.017469898 0.099892788 -2.0204483 1.9729652 -404.12911 0 1641000 -404.12911 -404.12911 -0.26674407 0.057892232 -0.034758214 -0.82336622 -404.12911 0 1641100 -404.12911 -404.12911 -0.39211555 -0.14768859 -0.21550338 -0.81315467 -404.12911 0 1641200 -404.12911 -404.12911 -0.24766363 -0.12259719 -0.16218084 -0.45821286 -404.12911 0 1641300 -404.12911 -404.12911 0.049958965 0.047672664 0.051294704 0.050909528 -404.12911 0 1641400 -404.12911 -404.12911 0.01486695 0.010721979 0.019539572 0.0143393 -404.12911 0 1641500 -404.12911 -404.12911 0.003148478 0.0030034365 0.0071946736 -0.00075267614 -404.12911 0 1641600 -404.12911 -404.12911 -0.00019495347 -0.00014445518 -0.00026622335 -0.00017418188 -404.12911 0 1641672 -404.12911 -404.12911 -4.4148714e-06 -9.2936096e-06 -9.0777186e-06 5.1267141e-06 -404.12911 0 Loop time of 22.5984 on 1 procs for 1088 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.128628676 -404.129112006 -404.129112006 Force two-norm initial, final = 0.424481 1.20456e-08 Force max component initial, final = 0.36397 7.94724e-09 Final line search alpha, max atom move = 1 7.94724e-09 Iterations, force evaluations = 1088 2176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.059 | 20.059 | 20.059 | 0.0 | 88.76 Neigh | 0.59663 | 0.59663 | 0.59663 | 0.0 | 2.64 Comm | 0.5013 | 0.5013 | 0.5013 | 0.0 | 2.22 Output | 0.016878 | 0.016878 | 0.016878 | 0.0 | 0.07 Modify | 0.0031517 | 0.0031517 | 0.0031517 | 0.0 | 0.01 Other | | 1.421 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 Neighbor list builds = 58 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1641672 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1641672 -404.11047 -404.11047 43.650463 -84.019174 21.596469 193.37409 -404.11047 0 1641700 -404.11057 -404.11057 -2.8676706 -3.8669311 -10.50587 5.7697897 -404.11057 0 1641800 -404.11057 -404.11057 0.43318287 1.0409869 0.95166495 -0.6931032 -404.11057 0 1641900 -404.11057 -404.11057 -0.29588152 0.69890583 -0.62884366 -0.95770674 -404.11057 0 1642000 -404.11057 -404.11057 0.41148502 0.05529662 0.071618905 1.1075395 -404.11057 0 1642100 -404.11057 -404.11057 0.045928199 0.050545325 0.034421497 0.052817774 -404.11057 0 1642200 -404.11057 -404.11057 0.0023856275 0.0013183567 0.0079217303 -0.0020832044 -404.11057 0 1642300 -404.11057 -404.11057 -0.00014205116 0.00039780162 -0.0013425968 0.00051864164 -404.11057 0 1642400 -404.11057 -404.11057 -1.811985e-05 -1.7720696e-05 -1.8308869e-05 -1.8329985e-05 -404.11057 0 1642454 -404.11057 -404.11057 7.9290368e-08 7.0037623e-08 7.4677385e-08 9.3156095e-08 -404.11057 0 Loop time of 16.038 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 = -404.110471422 -404.110572835 -404.110572835 Force two-norm initial, final = 0.18856 1.21378e-10 Force max component initial, final = 0.165346 7.96528e-11 Final line search alpha, max atom move = 1 7.96528e-11 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.711 | 14.711 | 14.711 | 0.0 | 91.72 Neigh | 0.16423 | 0.16423 | 0.16423 | 0.0 | 1.02 Comm | 0.34523 | 0.34523 | 0.34523 | 0.0 | 2.15 Output | 0.00041199 | 0.00041199 | 0.00041199 | 0.0 | 0.00 Modify | 0.0021918 | 0.0021918 | 0.0021918 | 0.0 | 0.01 Other | | 0.8152 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43260 ave 43260 max 43260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43260 Ave neighs/atom = 372.931 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 : 1642454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1642454 -404.11637 -404.11637 -0.84625518 45.320347 -5.0567415 -42.802371 -404.11637 0 1642500 -404.11639 -404.11639 2.5819174 2.402751 4.2825892 1.0604121 -404.11639 0 1642600 -404.11639 -404.11639 0.85660532 1.9703948 -1.5279444 2.1273656 -404.11639 0 1642700 -404.11639 -404.11639 0.25945071 0.11160567 0.76378141 -0.097034952 -404.11639 0 1642800 -404.11639 -404.11639 -0.014963886 0.83067169 -0.95622576 0.080662409 -404.11639 0 1642900 -404.11639 -404.11639 0.1580295 0.10084906 0.4085436 -0.035304155 -404.11639 0 1643000 -404.11639 -404.11639 0.010166222 -0.0042972017 0.01871936 0.016076507 -404.11639 0 1643100 -404.11639 -404.11639 -0.0025210456 0.0059843286 -0.0041463587 -0.0094011067 -404.11639 0 1643200 -404.11639 -404.11639 4.9030142e-06 -0.0001419839 -0.00028863118 0.00044532412 -404.11639 0 1643300 -404.11639 -404.11639 -5.4960574e-07 -6.4619755e-07 -6.1696313e-07 -3.8565656e-07 -404.11639 0 1643306 -404.11639 -404.11639 -4.9143357e-07 -8.7011885e-07 -6.3476277e-08 -5.4070559e-07 -404.11639 0 Loop time of 17.7039 on 1 procs for 852 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.116371922 -404.116394759 -404.116394759 Force two-norm initial, final = 0.0588878 8.81646e-10 Force max component initial, final = 0.0387531 7.44018e-10 Final line search alpha, max atom move = 1 7.44018e-10 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.013 | 16.013 | 16.013 | 0.0 | 90.45 Neigh | 0.14954 | 0.14954 | 0.14954 | 0.0 | 0.84 Comm | 0.35185 | 0.35185 | 0.35185 | 0.0 | 1.99 Output | 0.00050211 | 0.00050211 | 0.00050211 | 0.0 | 0.00 Modify | 0.0026984 | 0.0026984 | 0.0026984 | 0.0 | 0.02 Other | | 1.187 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43292 ave 43292 max 43292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43292 Ave neighs/atom = 373.207 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 : 1643306 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1643306 -404.14636 -404.14636 -54.544582 147.69056 -25.562518 -285.76179 -404.14636 0 1643400 -404.14659 -404.14659 -0.95612234 -2.6745636 -4.0714398 3.8776364 -404.14659 0 1643500 -404.1466 -404.1466 -3.1764861 -3.9740254 -3.6872377 -1.8681951 -404.1466 0 1643600 -404.1466 -404.1466 0.22534302 0.022742131 0.44034939 0.21293753 -404.1466 0 1643700 -404.1466 -404.1466 0.40410264 -1.4172068 1.4594006 1.1701142 -404.1466 0 1643800 -404.1466 -404.1466 -0.19923614 0.62919167 -2.0590824 0.83218227 -404.1466 0 1643900 -404.1466 -404.1466 0.14541856 -0.28095589 -0.057578322 0.7747899 -404.1466 0 1644000 -404.1466 -404.1466 -0.80924378 -1.3588487 -1.4174004 0.34851779 -404.1466 0 1644100 -404.1466 -404.1466 -0.24666088 -0.32451262 -0.14399021 -0.27147982 -404.1466 0 1644200 -404.1466 -404.1466 -0.020357022 0.005951882 0.0096059199 -0.076628869 -404.1466 0 1644300 -404.1466 -404.1466 -0.0083346982 0.024512012 -0.029964748 -0.019551358 -404.1466 0 1644400 -404.1466 -404.1466 -0.016141869 -0.010101632 -0.030322763 -0.0080012111 -404.1466 0 1644500 -404.1466 -404.1466 0.0003990202 -0.00099580659 0.00030513746 0.0018877297 -404.1466 0 1644600 -404.1466 -404.1466 7.6487037e-05 0.00046511541 0.00033203597 -0.00056769027 -404.1466 0 1644700 -404.1466 -404.1466 -0.0018091806 -0.00079295078 -0.0021698408 -0.0024647502 -404.1466 0 1644800 -404.1466 -404.1466 -6.2282879e-08 -7.0419788e-08 -4.189198e-08 -7.4536868e-08 -404.1466 0 1644900 -404.1466 -404.1466 9.6967223e-09 3.389635e-08 -1.7706722e-10 -4.6291153e-09 -404.1466 0 1644917 -404.1466 -404.1466 -1.5700373e-09 2.0193295e-09 -1.9053586e-09 -4.8240827e-09 -404.1466 0 Loop time of 32.9672 on 1 procs for 1611 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.146355042 -404.14659864 -404.14659864 Force two-norm initial, final = 0.287813 8.24621e-12 Force max component initial, final = 0.244352 4.12516e-12 Final line search alpha, max atom move = 1 4.12516e-12 Iterations, force evaluations = 1611 3222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.493 | 29.493 | 29.493 | 0.0 | 89.46 Neigh | 0.59019 | 0.59019 | 0.59019 | 0.0 | 1.79 Comm | 0.8243 | 0.8243 | 0.8243 | 0.0 | 2.50 Output | 0.0007956 | 0.0007956 | 0.0007956 | 0.0 | 0.00 Modify | 0.0042427 | 0.0042427 | 0.0042427 | 0.0 | 0.01 Other | | 2.054 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43296 ave 43296 max 43296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43296 Ave neighs/atom = 373.241 Neighbor list builds = 65 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 : 1644917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1644917 -404.19953 -404.19953 -87.385981 282.6045 -40.802451 -503.95999 -404.19953 0 1645000 -404.20026 -404.20026 4.0827701 8.7764042 -7.7582778 11.230184 -404.20026 0 1645100 -404.20026 -404.20026 1.0899508 -0.25841482 3.984808 -0.45654085 -404.20026 0 1645200 -404.20026 -404.20026 -0.23839275 0.16588567 0.19717308 -1.078237 -404.20026 0 1645300 -404.20026 -404.20026 -0.043555304 -0.0021259093 -0.54099915 0.41245915 -404.20026 0 1645400 -404.20026 -404.20026 0.083975639 0.13855795 0.10033176 0.013037203 -404.20026 0 1645500 -404.20026 -404.20026 -0.19375585 -0.28678471 -0.18563775 -0.10884511 -404.20026 0 1645600 -404.20026 -404.20026 -0.068722076 -0.066470517 -0.066617577 -0.073078133 -404.20026 0 1645700 -404.20026 -404.20026 -0.073549125 -0.075399269 -0.073819007 -0.0714291 -404.20026 0 1645769 -404.20026 -404.20026 -0.00039977372 0.0070133856 0.0066946781 -0.014907385 -404.20026 0 Loop time of 17.7597 on 1 procs for 852 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.199532213 -404.200263747 -404.200263747 Force two-norm initial, final = 0.514794 1.61307e-05 Force max component initial, final = 0.430909 1.27474e-05 Final line search alpha, max atom move = 1 1.27474e-05 Iterations, force evaluations = 852 1704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.521 | 15.521 | 15.521 | 0.0 | 87.40 Neigh | 0.7262 | 0.7262 | 0.7262 | 0.0 | 4.09 Comm | 0.31947 | 0.31947 | 0.31947 | 0.0 | 1.80 Output | 0.020821 | 0.020821 | 0.020821 | 0.0 | 0.12 Modify | 0.01839 | 0.01839 | 0.01839 | 0.0 | 0.10 Other | | 1.153 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43324 ave 43324 max 43324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43324 Ave neighs/atom = 373.483 Neighbor list builds = 82 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1645769 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1645769 -404.2742 -404.2742 -140.67213 362.53561 -75.671404 -708.8806 -404.2742 0 1645800 -404.2755 -404.2755 -82.012989 -72.97286 -75.882447 -97.18366 -404.2755 0 1645900 -404.27564 -404.27564 4.5384265 -30.2868 10.017506 33.884573 -404.27564 0 1646000 -404.27565 -404.27565 3.273039 3.3129594 1.1963809 5.3097766 -404.27565 0 1646100 -404.27565 -404.27565 0.28178108 -0.10338159 0.71779749 0.23092733 -404.27565 0 1646200 -404.27565 -404.27565 -0.31393864 -0.30472083 -0.11247344 -0.52462165 -404.27565 0 1646300 -404.27565 -404.27565 0.034117791 0.11001493 0.12271238 -0.13037394 -404.27565 0 1646342 -404.27565 -404.27565 0.0013080129 -0.018356529 -0.0082758788 0.030556446 -404.27565 0 Loop time of 12.1759 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 = -404.274202742 -404.275646556 -404.275646556 Force two-norm initial, final = 0.711238 3.61882e-05 Force max component initial, final = 0.606054 2.61263e-05 Final line search alpha, max atom move = 1 2.61263e-05 Iterations, force evaluations = 573 1146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.259 | 10.259 | 10.259 | 0.0 | 84.26 Neigh | 0.68188 | 0.68188 | 0.68188 | 0.0 | 5.60 Comm | 0.322 | 0.322 | 0.322 | 0.0 | 2.64 Output | 0.00029111 | 0.00029111 | 0.00029111 | 0.0 | 0.00 Modify | 0.0014994 | 0.0014994 | 0.0014994 | 0.0 | 0.01 Other | | 0.9112 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43324 ave 43324 max 43324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43324 Ave neighs/atom = 373.483 Neighbor list builds = 72 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 : 1646342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1646342 -404.36787 -404.36787 -188.51752 444.90705 -98.523925 -911.93569 -404.36787 0 1646400 -404.37006 -404.37006 15.579918 11.967751 -26.524097 61.296101 -404.37006 0 1646500 -404.37017 -404.37017 -2.2072403 9.1295749 -24.397242 8.6459466 -404.37017 0 1646600 -404.37018 -404.37018 -2.977208 -1.9068109 -3.1409358 -3.8838772 -404.37018 0 1646700 -404.37018 -404.37018 -0.18485028 -0.45825094 0.4573709 -0.5536708 -404.37018 0 1646800 -404.37018 -404.37018 -0.8146988 -2.3515739 -0.070789484 -0.021732967 -404.37018 0 1646900 -404.37018 -404.37018 0.19215157 0.076127289 -0.036376777 0.53670421 -404.37018 0 1647000 -404.37018 -404.37018 -0.069651925 -0.0052242629 0.049388579 -0.25312009 -404.37018 0 1647100 -404.37018 -404.37018 -0.052946382 -0.023692617 -0.055720759 -0.07942577 -404.37018 0 1647200 -404.37018 -404.37018 0.0039532551 -0.046471205 -0.0064910723 0.064822043 -404.37018 0 1647208 -404.37018 -404.37018 -0.022835661 -0.022789886 -0.046245967 0.0005288705 -404.37018 0 Loop time of 18.1061 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 = energy tolerance Energy initial, next-to-last, final = -404.367869758 -404.370178276 -404.370178276 Force two-norm initial, final = 0.904735 4.68841e-05 Force max component initial, final = 0.779541 3.95284e-05 Final line search alpha, max atom move = 1 3.95284e-05 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.969 | 15.969 | 15.969 | 0.0 | 88.19 Neigh | 0.58866 | 0.58866 | 0.58866 | 0.0 | 3.25 Comm | 0.50788 | 0.50788 | 0.50788 | 0.0 | 2.81 Output | 0.00048757 | 0.00048757 | 0.00048757 | 0.0 | 0.00 Modify | 0.022671 | 0.022671 | 0.022671 | 0.0 | 0.13 Other | | 1.018 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43364 ave 43364 max 43364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43364 Ave neighs/atom = 373.828 Neighbor list builds = 80 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1647208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1647208 -404.47657 -404.47657 -221.19849 511.06048 -122.67172 -1051.9842 -404.47657 0 1647300 -404.47956 -404.47956 -17.823407 -55.891611 -8.0366002 10.457992 -404.47956 0 1647400 -404.47967 -404.47967 -2.5464255 -2.4109146 -1.7070395 -3.5213223 -404.47967 0 1647500 -404.47967 -404.47967 1.124075 0.084867211 1.6655062 1.6218515 -404.47967 0 1647600 -404.47967 -404.47967 -0.8539785 -1.0954954 -2.0881585 0.62171841 -404.47967 0 1647700 -404.47967 -404.47967 -0.28842048 0.059912385 -0.31729286 -0.60788097 -404.47967 0 1647800 -404.47967 -404.47967 -0.087018327 -0.14122674 -0.089123824 -0.030704418 -404.47967 0 1647900 -404.47967 -404.47967 0.0079983477 0.08876424 0.11016345 -0.17493265 -404.47967 0 1647925 -404.47967 -404.47967 -0.034698208 -0.13227841 0.0385812 -0.010397414 -404.47967 0 Loop time of 15.6225 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 = energy tolerance Energy initial, next-to-last, final = -404.476568677 -404.479672483 -404.479672483 Force two-norm initial, final = 1.04328 0.000123281 Force max component initial, final = 0.899098 0.000113003 Final line search alpha, max atom move = 1 0.000113003 Iterations, force evaluations = 717 1434 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.054 | 13.054 | 13.054 | 0.0 | 83.56 Neigh | 1.1408 | 1.1408 | 1.1408 | 0.0 | 7.30 Comm | 0.33078 | 0.33078 | 0.33078 | 0.0 | 2.12 Output | 0.00034666 | 0.00034666 | 0.00034666 | 0.0 | 0.00 Modify | 0.0019243 | 0.0019243 | 0.0019243 | 0.0 | 0.01 Other | | 1.094 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43380 ave 43380 max 43380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43380 Ave neighs/atom = 373.966 Neighbor list builds = 138 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 : 1647925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1647925 -404.59498 -404.59498 -215.37427 574.02272 -123.08377 -1097.0618 -404.59498 0 1648000 -404.59846 -404.59846 1.0747947 16.846851 -32.413399 18.790931 -404.59846 0 1648100 -404.59857 -404.59857 6.1564418 7.1894775 11.283754 -0.0039062245 -404.59857 0 1648200 -404.59858 -404.59858 -0.58955893 4.2211744 -2.8796336 -3.1102176 -404.59858 0 1648300 -404.59858 -404.59858 -0.19272091 -1.2308172 -1.2703314 1.9229859 -404.59858 0 1648400 -404.59858 -404.59858 0.48943024 1.3349983 1.375154 -1.2418616 -404.59858 0 1648500 -404.59858 -404.59858 0.39730509 0.52010945 0.52428668 0.14751915 -404.59858 0 1648600 -404.59858 -404.59858 -0.0010449919 -0.00059793781 -0.013111054 0.010574016 -404.59858 0 1648700 -404.59858 -404.59858 0.0017099243 0.0013417032 0.023378629 -0.01959056 -404.59858 0 1648800 -404.59858 -404.59858 0.0011098493 0.0014781173 0.001196826 0.00065460458 -404.59858 0 1648900 -404.59858 -404.59858 0.0005226195 0.00064395367 0.00064974764 0.00027415719 -404.59858 0 1649000 -404.59858 -404.59858 3.3781519e-06 1.6125049e-05 -1.540878e-06 -4.4497159e-06 -404.59858 0 1649100 -404.59858 -404.59858 -1.617186e-08 -2.5855794e-08 -3.707733e-08 1.4417544e-08 -404.59858 0 1649175 -404.59858 -404.59858 -1.2366542e-08 -7.4421448e-09 -4.3575577e-08 1.3918096e-08 -404.59858 0 Loop time of 26.3861 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 = -404.594979582 -404.59858015 -404.59858015 Force two-norm initial, final = 1.10498 3.99007e-11 Force max component initial, final = 0.937421 3.72312e-11 Final line search alpha, max atom move = 1 3.72312e-11 Iterations, force evaluations = 1250 2500 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.957 | 22.957 | 22.957 | 0.0 | 87.01 Neigh | 1.1142 | 1.1142 | 1.1142 | 0.0 | 4.22 Comm | 0.80082 | 0.80082 | 0.80082 | 0.0 | 3.04 Output | 0.00060797 | 0.00060797 | 0.00060797 | 0.0 | 0.00 Modify | 0.0033481 | 0.0033481 | 0.0033481 | 0.0 | 0.01 Other | | 1.51 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43400 ave 43400 max 43400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43400 Ave neighs/atom = 374.138 Neighbor list builds = 140 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1649175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1649175 -404.71633 -404.71633 -227.87292 562.85566 -132.47273 -1114.0017 -404.71633 0 1649200 -404.71953 -404.71953 -95.703235 83.685706 -320.02641 -50.768998 -404.71953 0 1649300 -404.72006 -404.72006 -4.6965669 -16.582277 -9.7217437 12.21432 -404.72006 0 1649400 -404.72008 -404.72008 -3.5546983 -5.3267731 2.1309947 -7.4683165 -404.72008 0 1649500 -404.72008 -404.72008 1.9072422 3.3351119 1.263514 1.1231007 -404.72008 0 1649600 -404.72008 -404.72008 0.14320193 0.34553911 -0.018369091 0.10243578 -404.72008 0 1649700 -404.72008 -404.72008 -0.041778091 -0.10050845 -0.035065541 0.010239717 -404.72008 0 1649800 -404.72008 -404.72008 -0.045183082 -0.067408795 -0.062863769 -0.0052766838 -404.72008 0 1649900 -404.72008 -404.72008 0.033521106 -0.069038425 0.12597265 0.043629093 -404.72008 0 1650000 -404.72008 -404.72008 0.00021038464 0.00015610789 0.0024259862 -0.0019509402 -404.72008 0 1650100 -404.72008 -404.72008 -9.5563039e-05 -0.00021712076 -0.00014356485 7.3996483e-05 -404.72008 0 1650200 -404.72008 -404.72008 7.2210645e-06 7.3379769e-06 7.1782598e-06 7.1469568e-06 -404.72008 0 1650213 -404.72008 -404.72008 4.6123912e-06 -1.8482021e-06 4.2758963e-06 1.1409479e-05 -404.72008 0 Loop time of 21.6377 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 = -404.716329323 -404.720079896 -404.720079896 Force two-norm initial, final = 1.11524 1.08047e-08 Force max component initial, final = 0.951697 9.74879e-09 Final line search alpha, max atom move = 1 9.74879e-09 Iterations, force evaluations = 1038 2076 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.944 | 18.944 | 18.944 | 0.0 | 87.55 Neigh | 0.66254 | 0.66254 | 0.66254 | 0.0 | 3.06 Comm | 0.545 | 0.545 | 0.545 | 0.0 | 2.52 Output | 0.00056863 | 0.00056863 | 0.00056863 | 0.0 | 0.00 Modify | 0.0026715 | 0.0026715 | 0.0026715 | 0.0 | 0.01 Other | | 1.483 | | | 6.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7236 ave 7236 max 7236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43444 ave 43444 max 43444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43444 Ave neighs/atom = 374.517 Neighbor list builds = 88 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1650213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1650213 -404.83239 -404.83239 -225.67206 508.12459 -119.38804 -1065.7527 -404.83239 0 1650300 -404.83577 -404.83577 6.0322006 -6.5373695 42.184144 -17.550172 -404.83577 0 1650400 -404.83584 -404.83584 7.1738717 5.1135547 5.4499531 10.958107 -404.83584 0 1650500 -404.83584 -404.83584 -1.1903838 -2.7824752 2.4519673 -3.2406436 -404.83584 0 1650600 -404.83584 -404.83584 -2.317305 -3.8256927 0.080908429 -3.2071307 -404.83584 0 1650700 -404.83584 -404.83584 -0.0084812583 0.077671806 -0.25879157 0.15567599 -404.83584 0 1650800 -404.83584 -404.83584 0.094871791 0.025499049 0.14905268 0.11006364 -404.83584 0 1650900 -404.83584 -404.83584 0.0075104345 0.0040208001 -0.0035199047 0.022030408 -404.83584 0 1651000 -404.83584 -404.83584 3.4368313e-07 1.1857597e-05 1.394232e-05 -2.4768868e-05 -404.83584 0 1651100 -404.83584 -404.83584 6.8763272e-08 1.2015595e-07 9.2972686e-09 7.6836601e-08 -404.83584 0 1651124 -404.83584 -404.83584 4.6800789e-08 4.376679e-08 -2.4033959e-08 1.2066954e-07 -404.83584 0 Loop time of 19.3693 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 = -404.832393181 -404.835838007 -404.835838007 Force two-norm initial, final = 1.05472 1.14227e-10 Force max component initial, final = 0.910295 1.03085e-10 Final line search alpha, max atom move = 1 1.03085e-10 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.711 | 16.711 | 16.711 | 0.0 | 86.28 Neigh | 0.95296 | 0.95296 | 0.95296 | 0.0 | 4.92 Comm | 0.45499 | 0.45499 | 0.45499 | 0.0 | 2.35 Output | 0.00049281 | 0.00049281 | 0.00049281 | 0.0 | 0.00 Modify | 0.018813 | 0.018813 | 0.018813 | 0.0 | 0.10 Other | | 1.231 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7236 ave 7236 max 7236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43452 ave 43452 max 43452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43452 Ave neighs/atom = 374.586 Neighbor list builds = 110 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 : 1651124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1651124 -404.93373 -404.93373 -197.49655 431.05765 -113.37088 -910.1764 -404.93373 0 1651200 -404.93626 -404.93626 26.616068 21.507991 13.772826 44.567389 -404.93626 0 1651300 -404.93633 -404.93633 -5.7369826 -9.5164434 -5.8348351 -1.8596692 -404.93633 0 1651400 -404.93633 -404.93633 -2.030464 -4.52933 -4.5935508 3.0314887 -404.93633 0 1651500 -404.93633 -404.93633 -0.24911172 1.5165304 -1.2496219 -1.0142437 -404.93633 0 1651600 -404.93633 -404.93633 0.64586623 0.36889469 1.5331888 0.035515176 -404.93633 0 1651700 -404.93633 -404.93633 -0.15924666 -0.14438256 -0.25795978 -0.075397627 -404.93633 0 1651800 -404.93633 -404.93633 -0.21548761 -0.27448734 -0.23076556 -0.14120992 -404.93633 0 1651889 -404.93633 -404.93633 0.017533996 0.021029635 0.023550177 0.0080221765 -404.93633 0 Loop time of 16.2471 on 1 procs for 765 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.933727524 -404.936329413 -404.936329413 Force two-norm initial, final = 0.90174 3.5591e-05 Force max component initial, final = 0.777263 2.011e-05 Final line search alpha, max atom move = 1 2.011e-05 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.749 | 13.749 | 13.749 | 0.0 | 84.62 Neigh | 0.70727 | 0.70727 | 0.70727 | 0.0 | 4.35 Comm | 0.56254 | 0.56254 | 0.56254 | 0.0 | 3.46 Output | 0.00035214 | 0.00035214 | 0.00035214 | 0.0 | 0.00 Modify | 0.0021844 | 0.0021844 | 0.0021844 | 0.0 | 0.01 Other | | 1.226 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43444 ave 43444 max 43444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43444 Ave neighs/atom = 374.517 Neighbor list builds = 86 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1651889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1651889 -405.01063 -405.01063 -140.45957 329.12438 -72.337842 -678.16525 -405.01063 0 1651900 -405.01173 -405.01173 54.015276 -30.915679 103.78376 89.177746 -405.01173 0 1652000 -405.01209 -405.01209 3.7682851 3.6590423 3.4351552 4.2106577 -405.01209 0 1652100 -405.01211 -405.01211 -5.3067951 -3.5024564 -7.4081687 -5.0097602 -405.01211 0 1652200 -405.01211 -405.01211 -1.8762188 -2.1637401 -2.0664328 -1.3984836 -405.01211 0 1652300 -405.01211 -405.01211 -0.68961992 -0.049259003 -0.12399334 -1.8956074 -405.01211 0 1652400 -405.01211 -405.01211 0.067309876 0.19529809 0.16729966 -0.16066812 -405.01211 0 1652500 -405.01211 -405.01211 0.34451308 0.38830533 0.48506466 0.16016925 -405.01211 0 1652575 -405.01211 -405.01211 -0.017367978 -0.019871128 -0.016840953 -0.015391853 -405.01211 0 Loop time of 14.5497 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 = -405.010625156 -405.012107334 -405.012107334 Force two-norm initial, final = 0.674276 3.64386e-05 Force max component initial, final = 0.579035 1.6961e-05 Final line search alpha, max atom move = 1 1.6961e-05 Iterations, force evaluations = 686 1372 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.733 | 12.733 | 12.733 | 0.0 | 87.52 Neigh | 0.62796 | 0.62796 | 0.62796 | 0.0 | 4.32 Comm | 0.31868 | 0.31868 | 0.31868 | 0.0 | 2.19 Output | 0.020801 | 0.020801 | 0.020801 | 0.0 | 0.14 Modify | 0.022287 | 0.022287 | 0.022287 | 0.0 | 0.15 Other | | 0.8266 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43428 ave 43428 max 43428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43428 Ave neighs/atom = 374.379 Neighbor list builds = 72 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1652575 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1652575 -405.05442 -405.05442 -80.137217 171.23561 -28.489846 -383.15741 -405.05442 0 1652600 -405.05484 -405.05484 -2.642509 -9.4283316 -27.140153 28.640958 -405.05484 0 1652700 -405.05491 -405.05491 8.515473 7.3016107 1.7593824 16.485426 -405.05491 0 1652800 -405.05492 -405.05492 0.58225717 -1.3166399 0.60597398 2.4574374 -405.05492 0 1652900 -405.05492 -405.05492 -0.070812806 -1.1300888 -0.67251461 1.590165 -405.05492 0 1653000 -405.05492 -405.05492 -2.1887622 -2.6652615 -2.3311749 -1.5698503 -405.05492 0 1653100 -405.05492 -405.05492 -0.013451109 -0.031824752 -0.041990262 0.033461686 -405.05492 0 1653200 -405.05492 -405.05492 -0.0012534204 -0.0038657918 0.00018164058 -7.6109829e-05 -405.05492 0 1653300 -405.05492 -405.05492 -2.7955544e-05 -0.000424383 -0.0011901375 0.0015306539 -405.05492 0 1653400 -405.05492 -405.05492 -9.958714e-08 5.7312042e-08 -6.1915774e-08 -2.9415769e-07 -405.05492 0 1653455 -405.05492 -405.05492 -4.7948642e-08 -9.8631112e-08 3.9767526e-08 -8.4982341e-08 -405.05492 0 Loop time of 18.4473 on 1 procs for 880 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.054424549 -405.054917938 -405.054917938 Force two-norm initial, final = 0.375812 1.17697e-10 Force max component initial, final = 0.327111 8.41893e-11 Final line search alpha, max atom move = 1 8.41893e-11 Iterations, force evaluations = 880 1760 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.303 | 16.303 | 16.303 | 0.0 | 88.37 Neigh | 0.65548 | 0.65548 | 0.65548 | 0.0 | 3.55 Comm | 0.40301 | 0.40301 | 0.40301 | 0.0 | 2.18 Output | 0.00046611 | 0.00046611 | 0.00046611 | 0.0 | 0.00 Modify | 0.0021451 | 0.0021451 | 0.0021451 | 0.0 | 0.01 Other | | 1.084 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43414 ave 43414 max 43414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43414 Ave neighs/atom = 374.259 Neighbor list builds = 78 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1653455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653455 -405.06 -405.06 -4.3361403 8.3126905 19.255451 -40.576563 -405.06 0 1653500 -405.06004 -405.06004 -2.3425233 -0.45312584 -5.2355295 -1.3389144 -405.06004 0 1653600 -405.06004 -405.06004 1.1044179 0.90431832 0.58548779 1.8234475 -405.06004 0 1653700 -405.06004 -405.06004 1.0463265 0.24482561 0.35332303 2.540831 -405.06004 0 1653800 -405.06004 -405.06004 -0.070234286 -0.050522536 0.1186909 -0.27887122 -405.06004 0 1653900 -405.06004 -405.06004 0.10910237 0.37247524 -0.047844916 0.002676791 -405.06004 0 1653987 -405.06004 -405.06004 -0.0041564015 -0.00029397805 -0.011045904 -0.0011293223 -405.06004 0 Loop time of 10.7559 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 = -405.060002299 -405.060039735 -405.060039735 Force two-norm initial, final = 0.0496451 1.21133e-05 Force max component initial, final = 0.034639 9.42947e-06 Final line search alpha, max atom move = 1 9.42947e-06 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6905 | 9.6905 | 9.6905 | 0.0 | 90.09 Neigh | 0.1651 | 0.1651 | 0.1651 | 0.0 | 1.53 Comm | 0.34619 | 0.34619 | 0.34619 | 0.0 | 3.22 Output | 0.00022197 | 0.00022197 | 0.00022197 | 0.0 | 0.00 Modify | 0.0011621 | 0.0011621 | 0.0011621 | 0.0 | 0.01 Other | | 0.5528 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 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 : 1653987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1653987 -405.02706 -405.02706 56.976447 -179.94055 62.343882 288.52601 -405.02706 0 1654000 -405.02731 -405.02731 -74.830243 -50.947663 15.615113 -189.15818 -405.02731 0 1654100 -405.02736 -405.02736 -1.2939603 -1.8696474 0.26053259 -2.2727662 -405.02736 0 1654200 -405.02736 -405.02736 -1.1607995 -4.2424943 1.3545576 -0.59446189 -405.02736 0 1654300 -405.02736 -405.02736 -1.694551 -1.3886015 -1.5663043 -2.1287472 -405.02736 0 1654400 -405.02736 -405.02736 0.18300802 0.16905579 0.029837585 0.3501307 -405.02736 0 1654500 -405.02736 -405.02736 0.019504175 0.26366385 0.070361563 -0.27551289 -405.02736 0 1654600 -405.02736 -405.02736 -0.014008088 -0.024371643 -0.021241675 0.0035890543 -405.02736 0 1654700 -405.02736 -405.02736 -2.8282365e-05 0.0044739947 -0.0053603685 0.00080152678 -405.02736 0 1654800 -405.02736 -405.02736 1.1102795e-05 1.5692234e-05 6.122526e-06 1.1493626e-05 -405.02736 0 1654900 -405.02736 -405.02736 3.4993473e-09 2.6067132e-09 5.5990701e-09 2.2922586e-09 -405.02736 0 1654964 -405.02736 -405.02736 -5.5201363e-09 -2.1325603e-10 -1.286842e-08 -3.4787327e-09 -405.02736 0 Loop time of 20.1765 on 1 procs for 977 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.02705634 -405.027362452 -405.027362452 Force two-norm initial, final = 0.308321 1.20132e-11 Force max component initial, final = 0.246305 1.09853e-11 Final line search alpha, max atom move = 1 1.09853e-11 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.755 | 17.755 | 17.755 | 0.0 | 88.00 Neigh | 0.61851 | 0.61851 | 0.61851 | 0.0 | 3.07 Comm | 0.52283 | 0.52283 | 0.52283 | 0.0 | 2.59 Output | 0.00046682 | 0.00046682 | 0.00046682 | 0.0 | 0.00 Modify | 0.00225 | 0.00225 | 0.00225 | 0.0 | 0.01 Other | | 1.277 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 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 : 1654964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1654964 -404.95982 -404.95982 105.98078 -363.35615 101.09757 580.20092 -404.95982 0 1655000 -404.96088 -404.96088 -36.41087 12.311459 -40.466581 -81.077489 -404.96088 0 1655100 -404.961 -404.961 3.4807537 10.044069 2.841596 -2.4434043 -404.961 0 1655200 -404.96101 -404.96101 -0.059291577 -2.6864574 -1.7727027 4.2812853 -404.96101 0 1655300 -404.96101 -404.96101 1.447762 0.36054624 2.9428384 1.0399014 -404.96101 0 1655400 -404.96101 -404.96101 0.31647244 0.30314857 0.016908349 0.62936041 -404.96101 0 1655500 -404.96101 -404.96101 0.023828583 -0.60314014 0.34545772 0.32916817 -404.96101 0 1655600 -404.96101 -404.96101 0.0028722325 0.02847233 0.018747787 -0.038603419 -404.96101 0 1655700 -404.96101 -404.96101 -0.030934721 -0.050845196 -0.030844092 -0.011114873 -404.96101 0 1655800 -404.96101 -404.96101 0.0021095364 -0.0053692615 0.0022468112 0.0094510596 -404.96101 0 1655900 -404.96101 -404.96101 0.00066480448 -0.0017338773 0.0048754377 -0.001147147 -404.96101 0 1656000 -404.96101 -404.96101 -0.00017549426 -0.00024506205 -2.7581026e-05 -0.0002538397 -404.96101 0 1656100 -404.96101 -404.96101 -1.2228179e-09 -4.2057778e-09 9.0097344e-10 -3.6364938e-10 -404.96101 0 1656171 -404.96101 -404.96101 1.1499952e-09 5.4883894e-09 1.9392016e-09 -3.9776055e-09 -404.96101 0 Loop time of 25.2905 on 1 procs for 1207 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.959821771 -404.961006321 -404.961006321 Force two-norm initial, final = 0.616054 9.70973e-12 Force max component initial, final = 0.495321 4.68687e-12 Final line search alpha, max atom move = 1 4.68687e-12 Iterations, force evaluations = 1207 2414 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.079 | 22.079 | 22.079 | 0.0 | 87.30 Neigh | 1.0374 | 1.0374 | 1.0374 | 0.0 | 4.10 Comm | 0.53562 | 0.53562 | 0.53562 | 0.0 | 2.12 Output | 0.00059628 | 0.00059628 | 0.00059628 | 0.0 | 0.00 Modify | 0.043917 | 0.043917 | 0.043917 | 0.0 | 0.17 Other | | 1.594 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7200 ave 7200 max 7200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43415 ave 43415 max 43415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43415 Ave neighs/atom = 374.267 Neighbor list builds = 124 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 : 1656171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1656171 -404.86651 -404.86651 184.02324 -457.31743 142.51061 866.87655 -404.86651 0 1656200 -404.86863 -404.86863 -178.24701 -192.55172 -198.90652 -143.28279 -404.86863 0 1656300 -404.8688 -404.8688 -1.6830461 -6.6975971 2.3084943 -0.66003554 -404.8688 0 1656400 -404.86881 -404.86881 2.4103678 -0.15933742 1.2432769 6.147164 -404.86881 0 1656500 -404.86881 -404.86881 -4.4302812 -4.6722473 -1.7157748 -6.9028215 -404.86881 0 1656600 -404.86882 -404.86882 -1.1148199 -1.2623276 -1.3889859 -0.69314624 -404.86882 0 1656700 -404.86882 -404.86882 -0.26057428 -0.43158084 -0.26067362 -0.089468379 -404.86882 0 1656800 -404.86882 -404.86882 -0.027447134 -0.0039495779 -0.01053186 -0.067859965 -404.86882 0 1656900 -404.86882 -404.86882 -0.044130135 -0.054772802 -0.047027279 -0.030590325 -404.86882 0 1657000 -404.86882 -404.86882 -7.4013935e-07 2.0991063e-05 -1.3866018e-05 -9.345463e-06 -404.86882 0 1657100 -404.86882 -404.86882 -7.4989697e-08 -7.6219879e-07 -1.8160103e-07 7.1883073e-07 -404.86882 0 1657200 -404.86882 -404.86882 -6.179077e-09 -1.3438023e-08 -5.8431769e-09 7.4396941e-10 -404.86882 0 1657216 -404.86882 -404.86882 -1.0668279e-08 -2.9104666e-09 -3.5829763e-08 6.7353928e-09 -404.86882 0 Loop time of 22.3658 on 1 procs for 1045 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.866511807 -404.868815151 -404.868815151 Force two-norm initial, final = 0.88067 3.41804e-11 Force max component initial, final = 0.740125 3.05919e-11 Final line search alpha, max atom move = 1 3.05919e-11 Iterations, force evaluations = 1045 2090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.284 | 19.284 | 19.284 | 0.0 | 86.22 Neigh | 1.3209 | 1.3209 | 1.3209 | 0.0 | 5.91 Comm | 0.47555 | 0.47555 | 0.47555 | 0.0 | 2.13 Output | 0.00057578 | 0.00057578 | 0.00057578 | 0.0 | 0.00 Modify | 0.023181 | 0.023181 | 0.023181 | 0.0 | 0.10 Other | | 1.261 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43400 ave 43400 max 43400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43400 Ave neighs/atom = 374.138 Neighbor list builds = 152 Dangerous builds = 98 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1657216 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1657216 -404.75668 -404.75668 221.36392 -541.29046 162.93909 1042.4431 -404.75668 0 1657300 -404.75984 -404.75984 -21.856549 1.3569613 -40.619905 -26.306704 -404.75984 0 1657400 -404.75988 -404.75988 -6.585853 3.3737398 -5.7437939 -17.387505 -404.75988 0 1657500 -404.75988 -404.75988 -3.9085673 0.062460379 -2.598331 -9.1898314 -404.75988 0 1657600 -404.75988 -404.75988 -0.599804 -0.35861057 -0.032713019 -1.4080884 -404.75988 0 1657700 -404.75988 -404.75988 0.34591519 0.18799589 0.33134361 0.51840606 -404.75988 0 1657800 -404.75988 -404.75988 0.07923413 0.077853493 0.047048032 0.11280087 -404.75988 0 1657888 -404.75988 -404.75988 0.026597409 0.0022557168 0.013091346 0.064445163 -404.75988 0 Loop time of 14.5826 on 1 procs for 672 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.756683559 -404.759884057 -404.759884057 Force two-norm initial, final = 1.0538 7.49705e-05 Force max component initial, final = 0.890154 5.50218e-05 Final line search alpha, max atom move = 1 5.50218e-05 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.282 | 12.282 | 12.282 | 0.0 | 84.22 Neigh | 0.97451 | 0.97451 | 0.97451 | 0.0 | 6.68 Comm | 0.40609 | 0.40609 | 0.40609 | 0.0 | 2.78 Output | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.00 Modify | 0.038623 | 0.038623 | 0.038623 | 0.0 | 0.26 Other | | 0.8815 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43395 ave 43395 max 43395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43395 Ave neighs/atom = 374.095 Neighbor list builds = 116 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 : 1657888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1657888 -404.64015 -404.64015 231.15752 -600.29162 164.29975 1129.4644 -404.64015 0 1657900 -404.64302 -404.64302 -16.270875 17.790748 55.129633 -121.733 -404.64302 0 1658000 -404.64373 -404.64373 -9.6551365 -26.710674 5.7006614 -7.9553973 -404.64373 0 1658100 -404.64377 -404.64377 4.4088659 5.8512401 4.6415332 2.7338243 -404.64377 0 1658200 -404.64378 -404.64378 1.9660271 1.8521841 1.1869353 2.8589619 -404.64378 0 1658300 -404.64378 -404.64378 2.1008095 1.1272063 2.5924955 2.5827266 -404.64378 0 1658400 -404.64378 -404.64378 0.15311872 0.38664397 0.090724667 -0.018012479 -404.64378 0 1658500 -404.64378 -404.64378 -0.23651754 0.017903516 -0.071609778 -0.65584637 -404.64378 0 1658600 -404.64378 -404.64378 0.17877291 0.35512454 0.17210251 0.0090916687 -404.64378 0 1658700 -404.64378 -404.64378 0.0090001904 0.010189987 0.013541153 0.0032694316 -404.64378 0 1658800 -404.64378 -404.64378 4.4801898e-06 1.9053439e-06 7.5098704e-06 4.0253551e-06 -404.64378 0 1658900 -404.64378 -404.64378 3.2167652e-08 2.0746767e-08 5.4540519e-08 2.121567e-08 -404.64378 0 1658948 -404.64378 -404.64378 6.4683122e-09 1.5267798e-08 -7.1584645e-09 1.1295603e-08 -404.64378 0 Loop time of 22.7097 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 = -404.640153688 -404.643776783 -404.643776783 Force two-norm initial, final = 1.14469 2.21599e-11 Force max component initial, final = 0.964635 1.30461e-11 Final line search alpha, max atom move = 1 1.30461e-11 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.447 | 19.447 | 19.447 | 0.0 | 85.63 Neigh | 1.227 | 1.227 | 1.227 | 0.0 | 5.40 Comm | 0.39307 | 0.39307 | 0.39307 | 0.0 | 1.73 Output | 0.00054955 | 0.00054955 | 0.00054955 | 0.0 | 0.00 Modify | 0.0029109 | 0.0029109 | 0.0029109 | 0.0 | 0.01 Other | | 1.639 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43358 ave 43358 max 43358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43358 Ave neighs/atom = 373.776 Neighbor list builds = 152 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 : 1658948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1658948 -404.72171 -404.72171 -143.45373 24.95466 269.53866 -724.85449 -404.72171 0 1659000 -404.7232 -404.7232 -59.068575 11.545669 -161.55617 -27.195226 -404.7232 0 1659100 -404.72328 -404.72328 4.346531 1.9816838 5.237925 5.8199841 -404.72328 0 1659200 -404.72328 -404.72328 -0.1882117 -0.52046429 0.46585394 -0.51002476 -404.72328 0 1659300 -404.72328 -404.72328 -0.02551008 0.11088767 0.13075894 -0.31817686 -404.72328 0 1659400 -404.72328 -404.72328 -0.081873823 -0.27675794 -0.22380902 0.25494549 -404.72328 0 1659500 -404.72328 -404.72328 -0.046024759 -0.03338057 -0.11658064 0.011886928 -404.72328 0 1659600 -404.72328 -404.72328 -0.042365663 -0.020437486 -0.0022199251 -0.10443958 -404.72328 0 1659700 -404.72328 -404.72328 -0.0010119925 -0.0019441644 -0.00040019847 -0.00069161473 -404.72328 0 1659760 -404.72328 -404.72328 -5.1623861e-06 -7.8948391e-05 0.00086912436 -0.00080566313 -404.72328 0 Loop time of 17.5091 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 = linesearch alpha is zero Energy initial, next-to-last, final = -404.721710119 -404.723284539 -404.723284539 Force two-norm initial, final = 0.6909 4.09167e-06 Force max component initial, final = 0.619191 7.42241e-07 Final line search alpha, max atom move = 0.5 3.7112e-07 Iterations, force evaluations = 812 1624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.734 | 14.734 | 14.734 | 0.0 | 84.15 Neigh | 1.0735 | 1.0735 | 1.0735 | 0.0 | 6.13 Comm | 0.59513 | 0.59513 | 0.59513 | 0.0 | 3.40 Output | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.00 Modify | 0.0022376 | 0.0022376 | 0.0022376 | 0.0 | 0.01 Other | | 1.104 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43370 ave 43370 max 43370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43370 Ave neighs/atom = 373.879 Neighbor list builds = 134 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 : 1659760 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1659760 -404.61228 -404.61228 203.48281 -626.13629 202.90997 1033.6747 -404.61228 0 1659800 -404.61524 -404.61524 21.496635 33.181472 27.113875 4.1945574 -404.61524 0 1659900 -404.61537 -404.61537 0.50389604 6.6875639 8.6374121 -13.813288 -404.61537 0 1660000 -404.61538 -404.61538 0.28967344 0.82052676 -2.4542548 2.5027483 -404.61538 0 1660100 -404.61538 -404.61538 -0.1176788 0.14542892 -2.7140209 2.2155555 -404.61538 0 1660200 -404.61538 -404.61538 0.79048769 2.5752242 0.078375164 -0.28213628 -404.61538 0 1660300 -404.61538 -404.61538 -0.17783127 -0.80359452 0.48066793 -0.21056722 -404.61538 0 1660400 -404.61538 -404.61538 -0.30723945 -0.263799 -0.70003708 0.042117729 -404.61538 0 1660500 -404.61538 -404.61538 0.0090932905 0.13472998 -0.17341074 0.065960626 -404.61538 0 1660577 -404.61538 -404.61538 0.01522237 -0.0084937055 0.056403045 -0.0022422299 -404.61538 0 Loop time of 17.1632 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 = -404.612280829 -404.615379974 -404.615379974 Force two-norm initial, final = 1.08565 6.31302e-05 Force max component initial, final = 0.882887 4.81768e-05 Final line search alpha, max atom move = 1 4.81768e-05 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.663 | 14.663 | 14.663 | 0.0 | 85.43 Neigh | 0.7553 | 0.7553 | 0.7553 | 0.0 | 4.40 Comm | 0.4434 | 0.4434 | 0.4434 | 0.0 | 2.58 Output | 0.020906 | 0.020906 | 0.020906 | 0.0 | 0.12 Modify | 0.01856 | 0.01856 | 0.01856 | 0.0 | 0.11 Other | | 1.262 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 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 : 1660577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1660577 -404.51139 -404.51139 201.18378 -574.7583 186.1387 992.17095 -404.51139 0 1660600 -404.51386 -404.51386 -23.504473 116.80181 -66.975622 -120.3396 -404.51386 0 1660700 -404.5141 -404.5141 16.297471 29.721101 -2.775324 21.946635 -404.5141 0 1660800 -404.51412 -404.51412 1.6020597 1.3011438 1.2037547 2.3012806 -404.51412 0 1660900 -404.51412 -404.51412 -0.069240705 -0.93873847 1.9599667 -1.2289503 -404.51412 0 1661000 -404.51412 -404.51412 0.5944189 3.6382156 -0.23141529 -1.6235436 -404.51412 0 1661100 -404.51412 -404.51412 -0.10901376 0.24180649 -1.6917689 1.1229211 -404.51412 0 1661200 -404.51412 -404.51412 -0.39013041 0.20297158 -0.71133654 -0.66202628 -404.51412 0 1661300 -404.51412 -404.51412 -0.16137346 -0.24812404 -0.22140103 -0.014595298 -404.51412 0 1661400 -404.51412 -404.51412 -0.026298678 0.0049865403 -0.1116451 0.027762531 -404.51412 0 1661500 -404.51412 -404.51412 -0.00052925232 0.0070496693 -0.0030738224 -0.0055636038 -404.51412 0 1661524 -404.51412 -404.51412 0.00092232698 0.0021363327 -0.0004766181 0.0011072664 -404.51412 0 Loop time of 20.1172 on 1 procs for 947 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.511386163 -404.514118697 -404.514118697 Force two-norm initial, final = 1.02873 2.44679e-06 Force max component initial, final = 0.847586 1.8258e-06 Final line search alpha, max atom move = 1 1.8258e-06 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.228 | 17.228 | 17.228 | 0.0 | 85.64 Neigh | 0.97269 | 0.97269 | 0.97269 | 0.0 | 4.84 Comm | 0.58474 | 0.58474 | 0.58474 | 0.0 | 2.91 Output | 0.00051379 | 0.00051379 | 0.00051379 | 0.0 | 0.00 Modify | 0.039284 | 0.039284 | 0.039284 | 0.0 | 0.20 Other | | 1.292 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43322 ave 43322 max 43322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43322 Ave neighs/atom = 373.466 Neighbor list builds = 120 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1661524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1661524 -404.42331 -404.42331 174.61016 -498.96782 159.64696 863.15132 -404.42331 0 1661600 -404.42534 -404.42534 -14.224898 -26.685097 1.1715209 -17.161118 -404.42534 0 1661700 -404.42539 -404.42539 -0.25043667 0.58677853 -0.44099048 -0.89709806 -404.42539 0 1661800 -404.42539 -404.42539 -6.3142771 -14.927832 -1.243018 -2.7719814 -404.42539 0 1661900 -404.42539 -404.42539 1.5649722 1.4550127 0.27062976 2.9692742 -404.42539 0 1662000 -404.42539 -404.42539 -0.48333842 -1.2947402 -0.5130742 0.35779919 -404.42539 0 1662100 -404.42539 -404.42539 0.56198817 0.70434646 0.78151708 0.20010096 -404.42539 0 1662200 -404.42539 -404.42539 0.69873671 0.95240369 0.89381055 0.24999589 -404.42539 0 1662300 -404.42539 -404.42539 -0.086265631 -0.075833291 -0.082451753 -0.10051185 -404.42539 0 1662400 -404.42539 -404.42539 0.023046008 -0.039533485 0.070971491 0.037700017 -404.42539 0 1662500 -404.42539 -404.42539 0.0010782602 -0.00075240919 0.010327047 -0.0063398574 -404.42539 0 1662600 -404.42539 -404.42539 -3.9280227e-05 -0.00073126771 0.0021960637 -0.0015826367 -404.42539 0 1662700 -404.42539 -404.42539 4.738496e-08 9.7862471e-08 4.3233239e-08 1.0591687e-09 -404.42539 0 1662701 -404.42539 -404.42539 -1.3678224e-07 -1.8450612e-07 -1.4281505e-07 -8.3025543e-08 -404.42539 0 Loop time of 24.4209 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 = energy tolerance Energy initial, next-to-last, final = -404.423312568 -404.425393346 -404.425393346 Force two-norm initial, final = 0.894652 2.5039e-10 Force max component initial, final = 0.737495 1.57724e-10 Final line search alpha, max atom move = 1 1.57724e-10 Iterations, force evaluations = 1177 2354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.462 | 21.462 | 21.462 | 0.0 | 87.89 Neigh | 0.70585 | 0.70585 | 0.70585 | 0.0 | 2.89 Comm | 0.5799 | 0.5799 | 0.5799 | 0.0 | 2.37 Output | 0.00064015 | 0.00064015 | 0.00064015 | 0.0 | 0.00 Modify | 0.0032218 | 0.0032218 | 0.0032218 | 0.0 | 0.01 Other | | 1.669 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43310 ave 43310 max 43310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43310 Ave neighs/atom = 373.362 Neighbor list builds = 92 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 : 1662701 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1662701 -404.35228 -404.35228 142.05527 -399.15258 126.45173 698.86667 -404.35228 0 1662800 -404.35361 -404.35361 -1.0840276 18.615683 -6.3957288 -15.472037 -404.35361 0 1662900 -404.35362 -404.35362 0.73760135 0.32798685 2.2876545 -0.40283731 -404.35362 0 1663000 -404.35362 -404.35362 -0.90605686 -0.32844014 -0.66709983 -1.7226306 -404.35362 0 1663100 -404.35362 -404.35362 0.38536711 0.45786386 0.65399256 0.044244908 -404.35362 0 1663200 -404.35362 -404.35362 0.051180915 0.89882719 0.75342035 -1.4987048 -404.35362 0 1663300 -404.35362 -404.35362 -0.1890572 -0.4435944 -0.28358097 0.16000378 -404.35362 0 1663400 -404.35362 -404.35362 0.010203261 0.014237106 0.010287992 0.0060846851 -404.35362 0 1663428 -404.35362 -404.35362 0.0037815822 -0.00070869278 0.03664192 -0.02458848 -404.35362 0 Loop time of 15.1596 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 = -404.352277897 -404.353620531 -404.353620531 Force two-norm initial, final = 0.721963 3.80616e-05 Force max component initial, final = 0.597281 3.13171e-05 Final line search alpha, max atom move = 1 3.13171e-05 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.262 | 13.262 | 13.262 | 0.0 | 87.49 Neigh | 0.43161 | 0.43161 | 0.43161 | 0.0 | 2.85 Comm | 0.57761 | 0.57761 | 0.57761 | 0.0 | 3.81 Output | 0.00035191 | 0.00035191 | 0.00035191 | 0.0 | 0.00 Modify | 0.002038 | 0.002038 | 0.002038 | 0.0 | 0.01 Other | | 0.8856 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 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 : 1663428 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1663428 -404.3013 -404.3013 109.0436 -277.74369 98.225186 506.64931 -404.3013 0 1663500 -404.30198 -404.30198 0.80025274 7.8965928 -1.0909567 -4.4048778 -404.30198 0 1663600 -404.30199 -404.30199 -2.1890404 -3.9124779 -3.8858995 1.2312562 -404.30199 0 1663700 -404.30199 -404.30199 -1.3037694 -0.15969009 -1.9866912 -1.7649268 -404.30199 0 1663800 -404.30199 -404.30199 -0.25161148 0.099607568 0.15423806 -1.0086801 -404.30199 0 1663900 -404.30199 -404.30199 -0.19009558 0.12455223 -0.13852922 -0.55630974 -404.30199 0 1664000 -404.30199 -404.30199 -0.053605341 -0.035719178 -0.035427813 -0.089669032 -404.30199 0 1664100 -404.30199 -404.30199 0.05717184 0.085206508 0.078521561 0.0077874515 -404.30199 0 1664200 -404.30199 -404.30199 -0.23328997 -0.39172434 -0.37639283 0.068247243 -404.30199 0 1664300 -404.30199 -404.30199 -0.029889994 0.0093614184 0.011219869 -0.11025127 -404.30199 0 1664400 -404.30199 -404.30199 -0.034055043 -0.00070434723 0.00022599325 -0.10168678 -404.30199 0 1664500 -404.30199 -404.30199 -0.0093378998 -0.011621589 -0.0069120333 -0.0094800771 -404.30199 0 1664600 -404.30199 -404.30199 -1.0484904e-06 1.8788299e-06 -3.9878989e-06 -1.0364021e-06 -404.30199 0 1664642 -404.30199 -404.30199 -1.6417263e-08 2.7241339e-06 -2.6745052e-06 -9.8880454e-08 -404.30199 0 Loop time of 24.6809 on 1 procs for 1214 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.301296378 -404.301993757 -404.301993757 Force two-norm initial, final = 0.519343 4.69554e-09 Force max component initial, final = 0.433059 2.32895e-09 Final line search alpha, max atom move = 1 2.32895e-09 Iterations, force evaluations = 1214 2428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.362 | 22.362 | 22.362 | 0.0 | 90.60 Neigh | 0.38348 | 0.38348 | 0.38348 | 0.0 | 1.55 Comm | 0.51732 | 0.51732 | 0.51732 | 0.0 | 2.10 Output | 0.00062943 | 0.00062943 | 0.00062943 | 0.0 | 0.00 Modify | 0.039935 | 0.039935 | 0.039935 | 0.0 | 0.16 Other | | 1.378 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 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 : 1664642 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1664642 -404.27261 -404.27261 67.646494 -150.73308 54.603217 299.06934 -404.27261 0 1664700 -404.27283 -404.27283 -4.7825255 18.393058 -13.587939 -19.152696 -404.27283 0 1664800 -404.27284 -404.27284 -0.34364351 2.4854495 5.4103595 -8.9267395 -404.27284 0 1664900 -404.27284 -404.27284 1.0611737 2.8120631 3.2267751 -2.8553171 -404.27284 0 1665000 -404.27284 -404.27284 -0.6076718 0.65026694 0.077829919 -2.5511123 -404.27284 0 1665100 -404.27284 -404.27284 -0.048716846 -0.074033505 -0.07377768 0.0016606451 -404.27284 0 1665200 -404.27284 -404.27284 -0.015463585 0.15075642 0.079483971 -0.27663114 -404.27284 0 1665300 -404.27284 -404.27284 0.0068547687 0.0024651859 -0.0049601455 0.023059266 -404.27284 0 1665400 -404.27284 -404.27284 -0.011646235 -0.022120573 -0.011660633 -0.0011575 -404.27284 0 1665500 -404.27284 -404.27284 0.0018834188 0.0016311122 -0.0014296895 0.0054488338 -404.27284 0 1665600 -404.27284 -404.27284 5.7650075e-08 1.5015779e-06 -7.4179225e-07 -5.868354e-07 -404.27284 0 1665700 -404.27284 -404.27284 -9.2951062e-09 -1.8443145e-08 -3.894844e-08 2.9506266e-08 -404.27284 0 1665754 -404.27284 -404.27284 -2.424657e-08 8.3910677e-09 -1.1573589e-07 3.4605114e-08 -404.27284 0 Loop time of 22.8196 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 = -404.272605705 -404.272839371 -404.272839371 Force two-norm initial, final = 0.300464 1.05202e-10 Force max component initial, final = 0.255655 9.89379e-11 Final line search alpha, max atom move = 1 9.89379e-11 Iterations, force evaluations = 1112 2224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.223 | 20.223 | 20.223 | 0.0 | 88.62 Neigh | 0.46372 | 0.46372 | 0.46372 | 0.0 | 2.03 Comm | 0.65339 | 0.65339 | 0.65339 | 0.0 | 2.86 Output | 0.00054789 | 0.00054789 | 0.00054789 | 0.0 | 0.00 Modify | 0.0029316 | 0.0029316 | 0.0029316 | 0.0 | 0.01 Other | | 1.476 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 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 : 1665754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1665754 -404.26708 -404.26708 18.6432 -18.05112 14.482723 59.497996 -404.26708 0 1665800 -404.2671 -404.2671 1.5056206 3.4404306 3.4101673 -2.3337361 -404.2671 0 1665900 -404.2671 -404.2671 -1.250544 -2.654827 -2.5122739 1.415469 -404.2671 0 1666000 -404.2671 -404.2671 -0.39807456 2.5519762 0.40941055 -4.1556104 -404.2671 0 1666100 -404.2671 -404.2671 -0.60276925 -0.3472854 -0.08492752 -1.3760948 -404.2671 0 1666200 -404.2671 -404.2671 -0.071885734 -0.10075172 -0.23449707 0.11959158 -404.2671 0 1666300 -404.2671 -404.2671 0.056516894 0.023683415 0.096206029 0.049661237 -404.2671 0 1666326 -404.2671 -404.2671 0.017072331 0.019778943 0.015702944 0.015735108 -404.2671 0 Loop time of 11.5899 on 1 procs for 572 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.26707672 -404.267097471 -404.267097471 Force two-norm initial, final = 0.05922 3.36718e-05 Force max component initial, final = 0.050864 1.69091e-05 Final line search alpha, max atom move = 1 1.69091e-05 Iterations, force evaluations = 572 1143 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.208 | 10.208 | 10.208 | 0.0 | 88.07 Neigh | 0.18713 | 0.18713 | 0.18713 | 0.0 | 1.61 Comm | 0.33226 | 0.33226 | 0.33226 | 0.0 | 2.87 Output | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.00 Modify | 0.001411 | 0.001411 | 0.001411 | 0.0 | 0.01 Other | | 0.861 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 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 : 1666326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1666326 -404.28478 -404.28478 -29.984641 100.4602 -28.199043 -162.21508 -404.28478 0 1666400 -404.28487 -404.28487 3.7216471 7.5039569 8.7060782 -5.0450938 -404.28487 0 1666500 -404.28488 -404.28488 -2.9433641 -0.67956431 -2.9756765 -5.1748515 -404.28488 0 1666600 -404.28488 -404.28488 0.0040688043 1.0940022 -0.46878165 -0.61301412 -404.28488 0 1666700 -404.28488 -404.28488 -0.28080376 0.32180596 -0.75262873 -0.41158851 -404.28488 0 1666800 -404.28488 -404.28488 0.47010641 0.39744148 1.2047162 -0.19183843 -404.28488 0 1666900 -404.28488 -404.28488 0.26595614 0.2887914 0.079074342 0.43000267 -404.28488 0 1667000 -404.28488 -404.28488 -0.012501944 -0.086709772 0.10184754 -0.052643599 -404.28488 0 1667100 -404.28488 -404.28488 0.03401585 0.033330529 0.032717784 0.035999237 -404.28488 0 1667200 -404.28488 -404.28488 -4.9871211e-05 -0.00014409901 -0.0002239683 0.00021845368 -404.28488 0 1667300 -404.28488 -404.28488 3.5129765e-08 9.0394108e-08 4.6965715e-08 -3.1970527e-08 -404.28488 0 1667400 -404.28488 -404.28488 1.7733061e-08 2.8249764e-08 -2.3611567e-09 2.7310577e-08 -404.28488 0 1667487 -404.28488 -404.28488 1.1671055e-09 2.0119809e-09 1.8474129e-09 -3.5807728e-10 -404.28488 0 Loop time of 23.4177 on 1 procs for 1161 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.284781282 -404.284876766 -404.284876766 Force two-norm initial, final = 0.172513 3.40477e-12 Force max component initial, final = 0.138677 1.71992e-12 Final line search alpha, max atom move = 1 1.71992e-12 Iterations, force evaluations = 1161 2321 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.103 | 21.103 | 21.103 | 0.0 | 90.11 Neigh | 0.21548 | 0.21548 | 0.21548 | 0.0 | 0.92 Comm | 0.69063 | 0.69063 | 0.69063 | 0.0 | 2.95 Output | 0.020979 | 0.020979 | 0.020979 | 0.0 | 0.09 Modify | 0.019175 | 0.019175 | 0.019175 | 0.0 | 0.08 Other | | 1.369 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1667487 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1667487 -404.32518 -404.32518 -83.353318 221.67223 -75.505789 -396.2264 -404.32518 0 1667500 -404.32552 -404.32552 -32.01212 7.9920941 -55.330594 -48.697861 -404.32552 0 1667600 -404.32562 -404.32562 3.1573866 4.4546549 3.6019834 1.4155214 -404.32562 0 1667700 -404.32562 -404.32562 0.29263505 1.06576 -0.70016713 0.51231226 -404.32562 0 1667800 -404.32562 -404.32562 0.37946578 0.21205149 1.7069735 -0.78062768 -404.32562 0 1667900 -404.32562 -404.32562 0.12379387 0.1882067 0.086255288 0.096919639 -404.32562 0 1668000 -404.32562 -404.32562 -0.016842692 -0.027586062 -0.030574245 0.0076322301 -404.32562 0 1668100 -404.32562 -404.32562 0.0076164661 0.0098806504 0.0060763154 0.0068924325 -404.32562 0 1668200 -404.32562 -404.32562 -4.4569081e-08 -6.0666045e-07 -6.3404831e-08 5.3635804e-07 -404.32562 0 1668300 -404.32562 -404.32562 -5.820548e-09 -8.4996826e-09 3.6637985e-09 -1.262576e-08 -404.32562 0 1668366 -404.32562 -404.32562 1.5766967e-09 1.5512666e-09 2.5769112e-10 2.9211325e-09 -404.32562 0 Loop time of 18.1045 on 1 procs for 879 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.325178575 -404.325624195 -404.325624195 Force two-norm initial, final = 0.408081 3.52186e-12 Force max component initial, final = 0.338723 2.49731e-12 Final line search alpha, max atom move = 1 2.49731e-12 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.992 | 15.992 | 15.992 | 0.0 | 88.33 Neigh | 0.39034 | 0.39034 | 0.39034 | 0.0 | 2.16 Comm | 0.44007 | 0.44007 | 0.44007 | 0.0 | 2.43 Output | 0.0004673 | 0.0004673 | 0.0004673 | 0.0 | 0.00 Modify | 0.022638 | 0.022638 | 0.022638 | 0.0 | 0.13 Other | | 1.259 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43348 ave 43348 max 43348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43348 Ave neighs/atom = 373.69 Neighbor list builds = 54 Dangerous builds = 30 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1668366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1668366 -404.38678 -404.38678 -111.55848 342.40899 -102.75233 -574.33211 -404.38678 0 1668400 -404.38764 -404.38764 82.702939 116.37944 74.725277 57.004099 -404.38764 0 1668500 -404.38776 -404.38776 -6.7922821 -13.452686 6.2420854 -13.166246 -404.38776 0 1668600 -404.38777 -404.38777 -0.73469461 -0.94944727 -1.9825143 0.72787776 -404.38777 0 1668700 -404.38777 -404.38777 0.18254975 0.41496702 -0.51364506 0.64632729 -404.38777 0 1668800 -404.38777 -404.38777 -0.046940783 0.078531731 -0.75884014 0.53948606 -404.38777 0 1668900 -404.38777 -404.38777 -0.45028767 -0.16590292 -0.565404 -0.61955607 -404.38777 0 1669000 -404.38777 -404.38777 -0.01986792 -0.0069367257 -0.010224734 -0.042442299 -404.38777 0 1669054 -404.38777 -404.38777 -0.0073783765 -0.001452156 -0.0066773134 -0.01400566 -404.38777 0 Loop time of 14.9107 on 1 procs for 688 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.386783963 -404.387765968 -404.387765968 Force two-norm initial, final = 0.600433 1.62765e-05 Force max component initial, final = 0.490944 1.1973e-05 Final line search alpha, max atom move = 1 1.1973e-05 Iterations, force evaluations = 688 1376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.426 | 12.426 | 12.426 | 0.0 | 83.33 Neigh | 0.94124 | 0.94124 | 0.94124 | 0.0 | 6.31 Comm | 0.50525 | 0.50525 | 0.50525 | 0.0 | 3.39 Output | 0.00034547 | 0.00034547 | 0.00034547 | 0.0 | 0.00 Modify | 0.0020001 | 0.0020001 | 0.0020001 | 0.0 | 0.01 Other | | 1.036 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43348 ave 43348 max 43348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43348 Ave neighs/atom = 373.69 Neighbor list builds = 114 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1669054 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1669054 -404.46706 -404.46706 -158.75669 421.29655 -130.81798 -766.74864 -404.46706 0 1669100 -404.46863 -404.46863 15.05976 82.089543 -29.893019 -7.0172439 -404.46863 0 1669200 -404.46874 -404.46874 -0.30135891 -6.7892483 0.95501252 4.930159 -404.46874 0 1669300 -404.46875 -404.46875 0.96180696 1.5761355 1.3120677 -0.0027822959 -404.46875 0 1669400 -404.46875 -404.46875 -0.15378264 1.0615488 0.24655336 -1.7694501 -404.46875 0 1669500 -404.46875 -404.46875 0.50853707 0.67666502 1.0170325 -0.16808632 -404.46875 0 1669600 -404.46875 -404.46875 0.0090573038 -0.087320154 0.13167336 -0.017181299 -404.46875 0 1669681 -404.46875 -404.46875 0.012816147 -0.097906825 -0.023116813 0.15947208 -404.46875 0 Loop time of 13.5746 on 1 procs for 627 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 = -404.467058185 -404.468745865 -404.468745865 Force two-norm initial, final = 0.784351 0.000174773 Force max component initial, final = 0.655353 0.000136301 Final line search alpha, max atom move = 0.5 6.81507e-05 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.629 | 11.629 | 11.629 | 0.0 | 85.67 Neigh | 0.76597 | 0.76597 | 0.76597 | 0.0 | 5.64 Comm | 0.38057 | 0.38057 | 0.38057 | 0.0 | 2.80 Output | 0.00030828 | 0.00030828 | 0.00030828 | 0.0 | 0.00 Modify | 0.0017869 | 0.0017869 | 0.0017869 | 0.0 | 0.01 Other | | 0.797 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43368 ave 43368 max 43368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43368 Ave neighs/atom = 373.862 Neighbor list builds = 95 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 : 1669681 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1669681 -404.56239 -404.56239 -176.67381 529.07705 -170.79835 -888.30014 -404.56239 0 1669700 -404.5644 -404.5644 45.13949 179.70443 -249.56262 205.27666 -404.5644 0 1669800 -404.56474 -404.56474 -5.5880584 -6.3192113 -8.1314744 -2.3134896 -404.56474 0 1669900 -404.56475 -404.56475 -0.86019443 -1.9168131 -4.3764546 3.7126843 -404.56475 0 1670000 -404.56475 -404.56475 -0.085709633 -0.83235238 1.0168073 -0.44158379 -404.56475 0 1670100 -404.56476 -404.56476 0.81145089 1.0143412 0.47072815 0.94928337 -404.56476 0 1670200 -404.56476 -404.56476 0.18856708 0.23322695 0.22098797 0.1114863 -404.56476 0 1670300 -404.56476 -404.56476 0.19723537 0.37414359 0.0079805483 0.20958197 -404.56476 0 1670400 -404.56476 -404.56476 -0.010402465 -0.0038133884 0.015166152 -0.042560158 -404.56476 0 1670500 -404.56476 -404.56476 -0.024642807 -0.020303656 -0.01150802 -0.042116744 -404.56476 0 1670600 -404.56476 -404.56476 -0.00010593535 -0.00014805637 0.00010113254 -0.00027088224 -404.56476 0 1670700 -404.56476 -404.56476 -0.0024410101 -0.0010329033 -0.0038307141 -0.002459413 -404.56476 0 1670800 -404.56476 -404.56476 1.5386576e-07 9.4975307e-08 9.8823217e-08 2.6779876e-07 -404.56476 0 1670900 -404.56476 -404.56476 1.8654023e-08 4.3191575e-08 -6.2750142e-09 1.9045509e-08 -404.56476 0 1671000 -404.56476 -404.56476 1.6487516e-09 9.1832481e-09 -4.2351433e-09 -1.8499837e-12 -404.56476 0 1671028 -404.56476 -404.56476 -4.1555765e-09 4.5574539e-09 -6.4792332e-09 -1.054495e-08 -404.56476 0 Loop time of 28.1119 on 1 procs for 1347 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.562385552 -404.564755268 -404.564755268 Force two-norm initial, final = 0.928378 1.16449e-11 Force max component initial, final = 0.759062 9.01176e-12 Final line search alpha, max atom move = 1 9.01176e-12 Iterations, force evaluations = 1347 2694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.933 | 24.933 | 24.933 | 0.0 | 88.69 Neigh | 0.80101 | 0.80101 | 0.80101 | 0.0 | 2.85 Comm | 0.63975 | 0.63975 | 0.63975 | 0.0 | 2.28 Output | 0.00076675 | 0.00076675 | 0.00076675 | 0.0 | 0.00 Modify | 0.0044541 | 0.0044541 | 0.0044541 | 0.0 | 0.02 Other | | 1.733 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43396 ave 43396 max 43396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43396 Ave neighs/atom = 374.103 Neighbor list builds = 84 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1671028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1671028 -404.66762 -404.66762 -199.65117 569.04891 -193.97053 -974.03189 -404.66762 0 1671100 -404.67043 -404.67043 18.700538 24.174064 20.842513 11.085038 -404.67043 0 1671200 -404.6705 -404.6705 -6.7363496 10.811923 -8.9880374 -22.032935 -404.6705 0 1671300 -404.6705 -404.6705 0.44950701 -0.1678962 -0.98620239 2.5026196 -404.6705 0 1671400 -404.6705 -404.6705 -1.858514 -1.1243955 -2.0253967 -2.4257498 -404.6705 0 1671500 -404.6705 -404.6705 -0.62299653 -0.21875198 -0.22435117 -1.4258864 -404.6705 0 1671600 -404.6705 -404.6705 0.01343661 -0.019901124 0.0085977519 0.051613203 -404.6705 0 1671654 -404.6705 -404.6705 0.074219329 0.20201588 0.006094901 0.014547203 -404.6705 0 Loop time of 13.876 on 1 procs for 626 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.66762194 -404.670503302 -404.670503302 Force two-norm initial, final = 1.01408 0.000193395 Force max component initial, final = 0.832173 0.000172515 Final line search alpha, max atom move = 1 0.000172515 Iterations, force evaluations = 626 1252 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.642 | 11.642 | 11.642 | 0.0 | 83.90 Neigh | 1.065 | 1.065 | 1.065 | 0.0 | 7.67 Comm | 0.36752 | 0.36752 | 0.36752 | 0.0 | 2.65 Output | 0.00032091 | 0.00032091 | 0.00032091 | 0.0 | 0.00 Modify | 0.022214 | 0.022214 | 0.022214 | 0.0 | 0.16 Other | | 0.7792 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43420 ave 43420 max 43420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43420 Ave neighs/atom = 374.31 Neighbor list builds = 128 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1671654 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1671654 -404.77617 -404.77617 -200.92308 597.92213 -208.43611 -992.25526 -404.77617 0 1671700 -404.77909 -404.77909 -68.863558 -14.608186 -154.91964 -37.06285 -404.77909 0 1671800 -404.77921 -404.77921 -2.6947711 1.5986345 2.8389474 -12.521895 -404.77921 0 1671900 -404.77921 -404.77921 -1.8898013 -4.5810804 -5.4054803 4.3171569 -404.77921 0 1672000 -404.77921 -404.77921 -1.8308273 -2.8179328 -2.592827 -0.081722081 -404.77921 0 1672100 -404.77922 -404.77922 -1.0759511 -1.5420521 -1.0436553 -0.6421459 -404.77922 0 1672200 -404.77922 -404.77922 -0.038969729 -0.045135257 0.0041272158 -0.075901146 -404.77922 0 1672300 -404.77922 -404.77922 -0.0016243814 0.00075850156 -0.0077110012 0.0020793556 -404.77922 0 1672400 -404.77922 -404.77922 -0.0031894342 -0.0030062554 -0.0018520078 -0.0047100394 -404.77922 0 1672500 -404.77922 -404.77922 -3.7784928e-08 9.9777262e-09 -3.3324268e-08 -9.0008244e-08 -404.77922 0 1672600 -404.77922 -404.77922 -5.5221575e-09 -1.7722596e-09 -1.553815e-08 7.4393672e-10 -404.77922 0 1672640 -404.77922 -404.77922 4.0067584e-10 -1.5693921e-10 1.122856e-09 2.3611069e-10 -404.77922 0 Loop time of 20.7458 on 1 procs for 986 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.776172835 -404.779215138 -404.779215138 Force two-norm initial, final = 1.04217 3.1615e-12 Force max component initial, final = 0.847585 9.59126e-13 Final line search alpha, max atom move = 1 9.59126e-13 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.4 | 18.4 | 18.4 | 0.0 | 88.69 Neigh | 0.67456 | 0.67456 | 0.67456 | 0.0 | 3.25 Comm | 0.33515 | 0.33515 | 0.33515 | 0.0 | 1.62 Output | 0.00052238 | 0.00052238 | 0.00052238 | 0.0 | 0.00 Modify | 0.0027888 | 0.0027888 | 0.0027888 | 0.0 | 0.01 Other | | 1.333 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43444 ave 43444 max 43444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43444 Ave neighs/atom = 374.517 Neighbor list builds = 85 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1672640 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1672640 -404.87968 -404.87968 -196.18636 551.84524 -198.03555 -942.36878 -404.87968 0 1672700 -404.88231 -404.88231 -21.342654 -59.281582 -18.569222 13.822843 -404.88231 0 1672800 -404.88246 -404.88246 -5.0103586 -5.5234033 3.5192266 -13.026899 -404.88246 0 1672900 -404.88246 -404.88246 -0.25608273 0.70387082 -3.7091815 2.2370625 -404.88246 0 1673000 -404.88246 -404.88246 -0.03142802 0.31542874 -0.33021339 -0.079499407 -404.88246 0 1673100 -404.88246 -404.88246 0.42281698 0.049000176 0.45559152 0.76385925 -404.88246 0 1673200 -404.88246 -404.88246 0.074212258 0.08743138 0.043505644 0.091699749 -404.88246 0 1673252 -404.88246 -404.88246 0.028092789 0.047954993 0.023068765 0.013254609 -404.88246 0 Loop time of 13.5879 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 = -404.879678604 -404.882462937 -404.882462937 Force two-norm initial, final = 0.982939 6.01801e-05 Force max component initial, final = 0.80482 4.09359e-05 Final line search alpha, max atom move = 1 4.09359e-05 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.241 | 11.241 | 11.241 | 0.0 | 82.73 Neigh | 1.172 | 1.172 | 1.172 | 0.0 | 8.63 Comm | 0.44774 | 0.44774 | 0.44774 | 0.0 | 3.30 Output | 0.00029445 | 0.00029445 | 0.00029445 | 0.0 | 0.00 Modify | 0.038205 | 0.038205 | 0.038205 | 0.0 | 0.28 Other | | 0.6885 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43440 ave 43440 max 43440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43440 Ave neighs/atom = 374.483 Neighbor list builds = 132 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1673252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1673252 -404.96885 -404.96885 -165.83058 494.076 -195.38434 -796.1834 -404.96885 0 1673300 -404.97079 -404.97079 1.3852793 4.3292146 33.15904 -33.332416 -404.97079 0 1673400 -404.97088 -404.97088 9.6703497 4.7062423 14.013779 10.291027 -404.97088 0 1673500 -404.97089 -404.97089 -1.7741818 -5.07562 0.1072194 -0.35414488 -404.97089 0 1673600 -404.97089 -404.97089 -0.96172818 -0.060490086 -2.9002403 0.075545798 -404.97089 0 1673700 -404.97089 -404.97089 -0.63815441 -0.021082583 -0.99150091 -0.90187973 -404.97089 0 1673800 -404.97089 -404.97089 -0.009850421 -0.049740503 -0.076867418 0.097056659 -404.97089 0 1673900 -404.97089 -404.97089 -0.031141494 -0.01615075 0.079642166 -0.1569159 -404.97089 0 1674000 -404.97089 -404.97089 -0.029490535 -0.031372904 -0.027473612 -0.029625087 -404.97089 0 1674100 -404.97089 -404.97089 -0.032745067 -0.045549732 -0.049007347 -0.0036781228 -404.97089 0 1674118 -404.97089 -404.97089 0.026253933 0.034045371 0.0349099 0.0098065292 -404.97089 0 Loop time of 18.1824 on 1 procs for 866 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.96884774 -404.970887612 -404.970887612 Force two-norm initial, final = 0.847203 4.26725e-05 Force max component initial, final = 0.679854 2.98094e-05 Final line search alpha, max atom move = 1 2.98094e-05 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.033 | 16.033 | 16.033 | 0.0 | 88.18 Neigh | 0.74078 | 0.74078 | 0.74078 | 0.0 | 4.07 Comm | 0.2784 | 0.2784 | 0.2784 | 0.0 | 1.53 Output | 0.00047183 | 0.00047183 | 0.00047183 | 0.0 | 0.00 Modify | 0.0019748 | 0.0019748 | 0.0019748 | 0.0 | 0.01 Other | | 1.128 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43416 ave 43416 max 43416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43416 Ave neighs/atom = 374.276 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 : 1674118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1674118 -405.03379 -405.03379 -115.05823 387.93409 -162.26336 -570.84543 -405.03379 0 1674200 -405.03485 -405.03485 -17.0168 -23.604125 -17.806559 -9.6397143 -405.03485 0 1674300 -405.03488 -405.03488 -2.3868273 -4.3976343 -0.7638972 -1.9989504 -405.03488 0 1674400 -405.03488 -405.03488 -2.4231463 -4.3667114 -0.62493826 -2.2777893 -405.03488 0 1674500 -405.03488 -405.03488 -0.077012534 -0.6969164 1.2203443 -0.75446548 -405.03488 0 1674600 -405.03488 -405.03488 0.042613511 -0.022453 -0.018312456 0.16860599 -405.03488 0 1674700 -405.03488 -405.03488 0.0045938987 -0.02310774 0.010483659 0.026405777 -405.03488 0 1674800 -405.03488 -405.03488 0.0085891461 -0.01373085 -0.0078681274 0.047366416 -405.03488 0 1674900 -405.03488 -405.03488 -1.1121432e-05 9.0875404e-06 1.1501271e-05 -5.3953108e-05 -405.03488 0 1675000 -405.03488 -405.03488 6.3548929e-09 -1.904168e-08 1.566255e-08 2.2443808e-08 -405.03488 0 1675100 -405.03488 -405.03488 -1.6788825e-08 -2.7134361e-08 -1.3848173e-08 -9.3839416e-09 -405.03488 0 1675140 -405.03488 -405.03488 7.6697486e-10 3.180179e-09 -4.2784142e-10 -4.5141295e-10 -405.03488 0 Loop time of 21.7154 on 1 procs for 1022 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.033787653 -405.034878531 -405.034878531 Force two-norm initial, final = 0.626784 3.4435e-12 Force max component initial, final = 0.487372 2.71427e-12 Final line search alpha, max atom move = 1 2.71427e-12 Iterations, force evaluations = 1022 2044 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.744 | 18.744 | 18.744 | 0.0 | 86.32 Neigh | 1.04 | 1.04 | 1.04 | 0.0 | 4.79 Comm | 0.4221 | 0.4221 | 0.4221 | 0.0 | 1.94 Output | 0.02085 | 0.02085 | 0.02085 | 0.0 | 0.10 Modify | 0.002424 | 0.002424 | 0.002424 | 0.0 | 0.01 Other | | 1.486 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43408 ave 43408 max 43408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43408 Ave neighs/atom = 374.207 Neighbor list builds = 129 Dangerous builds = 84 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1675140 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1675140 -405.06617 -405.06617 -49.897689 267.98387 -138.66167 -279.01526 -405.06617 0 1675200 -405.06645 -405.06645 19.464573 22.326057 12.842374 23.225287 -405.06645 0 1675300 -405.06646 -405.06646 2.2378126 2.9880419 2.3096978 1.4156982 -405.06646 0 1675400 -405.06646 -405.06646 0.032606203 -0.81692929 -0.98664118 1.9013891 -405.06646 0 1675500 -405.06646 -405.06646 -0.39256185 -0.43349633 -0.23196537 -0.51222386 -405.06646 0 1675600 -405.06646 -405.06646 -0.26773278 -0.36095816 -0.33214523 -0.11009495 -405.06646 0 1675700 -405.06646 -405.06646 0.14331741 0.056938033 0.32140998 0.051604224 -405.06646 0 1675800 -405.06646 -405.06646 0.085390756 0.073271773 0.30448713 -0.12158664 -405.06646 0 1675900 -405.06646 -405.06646 5.3791418e-05 0.00043812677 0.0006832844 -0.00096003691 -405.06646 0 1676000 -405.06646 -405.06646 -1.4080439e-08 3.4842498e-07 2.380667e-07 -6.2873299e-07 -405.06646 0 1676009 -405.06646 -405.06646 1.359426e-08 -1.0436015e-07 -1.358714e-07 2.8101433e-07 -405.06646 0 Loop time of 18.6044 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 = -405.066167155 -405.066462081 -405.066462081 Force two-norm initial, final = 0.360555 3.34787e-10 Force max component initial, final = 0.238193 2.39914e-10 Final line search alpha, max atom move = 1 2.39914e-10 Iterations, force evaluations = 869 1738 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.18 | 16.18 | 16.18 | 0.0 | 86.97 Neigh | 0.97278 | 0.97278 | 0.97278 | 0.0 | 5.23 Comm | 0.44989 | 0.44989 | 0.44989 | 0.0 | 2.42 Output | 0.00042796 | 0.00042796 | 0.00042796 | 0.0 | 0.00 Modify | 0.0019417 | 0.0019417 | 0.0019417 | 0.0 | 0.01 Other | | 0.9992 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 Neighbor list builds = 122 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1676009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1676009 -405.06051 -405.06051 10.304355 83.686921 -105.56146 52.787606 -405.06051 0 1676100 -405.06055 -405.06055 2.4373032 1.9801103 -0.01397396 5.3457734 -405.06055 0 1676200 -405.06055 -405.06055 -1.5433585 -5.7299605 -2.5261759 3.626061 -405.06055 0 1676300 -405.06055 -405.06055 0.1378241 0.087264144 0.082590327 0.24361782 -405.06055 0 1676400 -405.06055 -405.06055 -0.0036507296 0.013852788 -0.023327639 -0.001477337 -405.06055 0 1676500 -405.06055 -405.06055 -0.0029762003 -0.01425669 -0.0029233292 0.0082514183 -405.06055 0 1676577 -405.06055 -405.06055 -0.0064680383 -0.012040117 -0.0016604349 -0.0057035628 -405.06055 0 Loop time of 11.5272 on 1 procs for 568 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.060510228 -405.060553594 -405.060553594 Force two-norm initial, final = 0.127614 1.2828e-05 Force max component initial, final = 0.0901134 1.02778e-05 Final line search alpha, max atom move = 1 1.02778e-05 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.267 | 10.267 | 10.267 | 0.0 | 89.07 Neigh | 0.052013 | 0.052013 | 0.052013 | 0.0 | 0.45 Comm | 0.24581 | 0.24581 | 0.24581 | 0.0 | 2.13 Output | 0.00023341 | 0.00023341 | 0.00023341 | 0.0 | 0.00 Modify | 0.0012574 | 0.0012574 | 0.0012574 | 0.0 | 0.01 Other | | 0.9607 | | | 8.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43390 ave 43390 max 43390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43390 Ave neighs/atom = 374.052 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1676577 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1676577 -405.01608 -405.01608 88.131863 -84.710913 -56.672412 405.77891 -405.01608 0 1676600 -405.01656 -405.01656 -7.2754577 -5.2353024 -1.9454986 -14.645572 -405.01656 0 1676700 -405.01661 -405.01661 1.367549 -1.8212038 0.77897915 5.1448716 -405.01661 0 1676800 -405.01661 -405.01661 -0.45413311 -1.0713586 -0.73991876 0.44887803 -405.01661 0 1676900 -405.01661 -405.01661 0.083355378 0.0511735 0.061480222 0.13741241 -405.01661 0 1676997 -405.01661 -405.01661 0.0063268282 0.036546029 0.00075246078 -0.018318005 -405.01661 0 Loop time of 8.83569 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 = -405.016079608 -405.016614548 -405.016614548 Force two-norm initial, final = 0.376118 4.3209e-05 Force max component initial, final = 0.346399 3.12021e-05 Final line search alpha, max atom move = 1 3.12021e-05 Iterations, force evaluations = 420 840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6395 | 7.6395 | 7.6395 | 0.0 | 86.46 Neigh | 0.36235 | 0.36235 | 0.36235 | 0.0 | 4.10 Comm | 0.25848 | 0.25848 | 0.25848 | 0.0 | 2.93 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.00 Modify | 0.017321 | 0.017321 | 0.017321 | 0.0 | 0.20 Other | | 0.5579 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43398 ave 43398 max 43398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43398 Ave neighs/atom = 374.121 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1676997 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1676997 -404.93709 -404.93709 147.30735 -256.32035 -13.29801 711.54042 -404.93709 0 1677000 -404.93745 -404.93745 -504.02864 -38.247984 -436.8835 -1036.9544 -404.93745 0 1677100 -404.93866 -404.93866 8.0891118 -9.2692102 18.182476 15.354069 -404.93866 0 1677200 -404.93869 -404.93869 2.103903 17.30285 -6.9754304 -4.0157106 -404.93869 0 1677300 -404.93869 -404.93869 -1.6168742 -5.0318542 -0.64308293 0.8243145 -404.93869 0 1677400 -404.93869 -404.93869 -0.3988526 0.39198167 -1.6859006 0.097361171 -404.93869 0 1677500 -404.93869 -404.93869 0.091064691 0.60636098 -0.30378055 -0.029386354 -404.93869 0 1677600 -404.93869 -404.93869 -0.023280729 -0.021874066 0.048169722 -0.096137843 -404.93869 0 1677700 -404.93869 -404.93869 -0.011827582 0.0025686524 -0.017995461 -0.020055938 -404.93869 0 1677800 -404.93869 -404.93869 -0.0093927674 -0.01709062 -0.003199403 -0.007888279 -404.93869 0 1677900 -404.93869 -404.93869 2.4716624e-06 2.8057837e-06 3.9643678e-06 6.4483561e-07 -404.93869 0 1678000 -404.93869 -404.93869 7.9736812e-08 1.5847161e-07 4.7039168e-08 3.3699661e-08 -404.93869 0 1678089 -404.93869 -404.93869 4.8369405e-09 6.4340468e-09 9.2312037e-09 -1.154429e-09 -404.93869 0 Loop time of 23.0893 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 = -404.937094842 -404.93868944 -404.93868944 Force two-norm initial, final = 0.677824 1.17476e-11 Force max component initial, final = 0.607458 7.88154e-12 Final line search alpha, max atom move = 1 7.88154e-12 Iterations, force evaluations = 1092 2184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.618 | 19.618 | 19.618 | 0.0 | 84.97 Neigh | 1.0099 | 1.0099 | 1.0099 | 0.0 | 4.37 Comm | 0.78915 | 0.78915 | 0.78915 | 0.0 | 3.42 Output | 0.00050211 | 0.00050211 | 0.00050211 | 0.0 | 0.00 Modify | 0.0025222 | 0.0025222 | 0.0025222 | 0.0 | 0.01 Other | | 1.669 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43398 ave 43398 max 43398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43398 Ave neighs/atom = 374.121 Neighbor list builds = 118 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1678089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1678089 -404.83152 -404.83152 208.41699 -398.91209 36.489384 987.67368 -404.83152 0 1678100 -404.83379 -404.83379 18.159196 -27.483953 -56.955451 138.91699 -404.83379 0 1678200 -404.83441 -404.83441 -9.0328069 -2.199015 -16.591644 -8.3077617 -404.83441 0 1678300 -404.83443 -404.83443 -1.0506816 -4.6093383 -3.3481268 4.8054205 -404.83443 0 1678400 -404.83443 -404.83443 1.9278698 2.6722541 3.2098638 -0.098508641 -404.83443 0 1678500 -404.83443 -404.83443 0.61650497 2.9286993 1.1535662 -2.2327506 -404.83443 0 1678600 -404.83443 -404.83443 0.62368227 1.2576121 0.49054777 0.12288691 -404.83443 0 1678700 -404.83443 -404.83443 0.044094154 0.13778542 -0.11767736 0.1121744 -404.83443 0 1678800 -404.83443 -404.83443 -0.082115348 -0.083168219 -0.080808628 -0.082369199 -404.83443 0 1678900 -404.83443 -404.83443 -0.00063205886 -0.00038156849 -0.0014492364 -6.5371706e-05 -404.83443 0 1679000 -404.83443 -404.83443 4.7267182e-05 4.1811099e-05 0.00083129599 -0.00073130554 -404.83443 0 1679100 -404.83443 -404.83443 1.8248841e-06 -5.6955776e-07 2.9562307e-06 3.0879793e-06 -404.83443 0 1679200 -404.83443 -404.83443 -9.002025e-09 1.0481086e-07 -2.1968055e-07 8.7863611e-08 -404.83443 0 1679283 -404.83443 -404.83443 -9.0277189e-09 -2.0707602e-08 -5.3372088e-09 -1.0383456e-09 -404.83443 0 Loop time of 24.9511 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 = -404.831523748 -404.834429343 -404.834429343 Force two-norm initial, final = 0.951557 1.84464e-11 Force max component initial, final = 0.843299 1.76877e-11 Final line search alpha, max atom move = 1 1.76877e-11 Iterations, force evaluations = 1194 2388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.993 | 21.993 | 21.993 | 0.0 | 88.15 Neigh | 0.8642 | 0.8642 | 0.8642 | 0.0 | 3.46 Comm | 0.61628 | 0.61628 | 0.61628 | 0.0 | 2.47 Output | 0.0005908 | 0.0005908 | 0.0005908 | 0.0 | 0.00 Modify | 0.0027306 | 0.0027306 | 0.0027306 | 0.0 | 0.01 Other | | 1.474 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43387 ave 43387 max 43387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43387 Ave neighs/atom = 374.026 Neighbor list builds = 106 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1679283 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1679283 -404.70918 -404.70918 231.05059 -513.57497 56.718155 1150.0086 -404.70918 0 1679300 -404.71253 -404.71253 -30.881233 19.774126 -85.718163 -26.699662 -404.71253 0 1679400 -404.71307 -404.71307 13.957363 16.701027 2.2362778 22.934784 -404.71307 0 1679500 -404.71307 -404.71307 -0.49913609 -2.6315519 -0.50050901 1.6346526 -404.71307 0 1679600 -404.71307 -404.71307 -0.24461882 0.59044902 0.00073183291 -1.3250373 -404.71307 0 1679700 -404.71307 -404.71307 -0.10532028 0.33206566 0.6995547 -1.3475812 -404.71307 0 1679800 -404.71307 -404.71307 -0.4284268 0.14900017 -0.18553178 -1.2487488 -404.71307 0 1679900 -404.71307 -404.71307 0.089038306 0.10360224 0.046859643 0.11665304 -404.71307 0 1680000 -404.71307 -404.71307 0.00014918544 -4.7601074e-05 0.00033691889 0.0001582385 -404.71307 0 1680100 -404.71307 -404.71307 4.371646e-07 9.1306636e-07 1.9580523e-06 -1.5596249e-06 -404.71307 0 1680200 -404.71307 -404.71307 -6.045101e-08 1.4838458e-07 2.3898575e-09 -3.3212747e-07 -404.71307 0 1680300 -404.71307 -404.71307 2.9855353e-09 -3.5060781e-09 1.5982615e-08 -3.5199307e-09 -404.71307 0 1680350 -404.71307 -404.71307 1.2022869e-08 -9.7884582e-09 6.9016624e-08 -2.3159559e-08 -404.71307 0 Loop time of 22.2361 on 1 procs for 1067 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.709182522 -404.713073915 -404.713073915 Force two-norm initial, final = 1.12466 6.36404e-11 Force max component initial, final = 0.982069 5.89434e-11 Final line search alpha, max atom move = 1 5.89434e-11 Iterations, force evaluations = 1067 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.609 | 19.609 | 19.609 | 0.0 | 88.19 Neigh | 0.67946 | 0.67946 | 0.67946 | 0.0 | 3.06 Comm | 0.38448 | 0.38448 | 0.38448 | 0.0 | 1.73 Output | 0.00057507 | 0.00057507 | 0.00057507 | 0.0 | 0.00 Modify | 0.0024991 | 0.0024991 | 0.0024991 | 0.0 | 0.01 Other | | 1.56 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43399 ave 43399 max 43399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43399 Ave neighs/atom = 374.129 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 : 1680350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1680350 -404.5798 -404.5798 260.04208 -561.6091 79.896073 1261.8393 -404.5798 0 1680400 -404.58408 -404.58408 -100.62236 -202.36022 -46.176718 -53.330129 -404.58408 0 1680500 -404.58423 -404.58423 -16.876432 -8.3722975 -26.112688 -16.14431 -404.58423 0 1680600 -404.58424 -404.58424 -1.2658683 -2.1816352 -3.0920538 1.476084 -404.58424 0 1680700 -404.58425 -404.58425 1.5454824 1.4949721 4.8934047 -1.7519296 -404.58425 0 1680800 -404.58425 -404.58425 0.28076826 -1.9580506 0.69992542 2.1004299 -404.58425 0 1680900 -404.58425 -404.58425 -0.049859905 -0.15456708 0.65604383 -0.65105647 -404.58425 0 1681000 -404.58425 -404.58425 0.023671324 -0.031650132 0.026471061 0.076193042 -404.58425 0 1681100 -404.58425 -404.58425 -0.0056391744 -0.016927635 0.0039350872 -0.0039249758 -404.58425 0 1681200 -404.58425 -404.58425 0.0023916689 0.0004676469 0.0026897119 0.0040176478 -404.58425 0 1681300 -404.58425 -404.58425 -1.4482503e-05 1.4221119e-06 -2.8494467e-05 -1.6375154e-05 -404.58425 0 1681400 -404.58425 -404.58425 5.8487249e-07 9.7799382e-07 4.1914006e-07 3.5748357e-07 -404.58425 0 1681462 -404.58425 -404.58425 1.4960749e-08 2.3284554e-08 2.1031879e-08 5.658147e-10 -404.58425 0 Loop time of 23.4261 on 1 procs for 1112 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.579804271 -404.58424717 -404.58424717 Force two-norm initial, final = 1.23185 5.59425e-11 Force max component initial, final = 1.07777 1.98979e-11 Final line search alpha, max atom move = 1 1.98979e-11 Iterations, force evaluations = 1112 2224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.428 | 20.428 | 20.428 | 0.0 | 87.20 Neigh | 0.97931 | 0.97931 | 0.97931 | 0.0 | 4.18 Comm | 0.64491 | 0.64491 | 0.64491 | 0.0 | 2.75 Output | 0.00055575 | 0.00055575 | 0.00055575 | 0.0 | 0.00 Modify | 0.0025697 | 0.0025697 | 0.0025697 | 0.0 | 0.01 Other | | 1.371 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43350 ave 43350 max 43350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43350 Ave neighs/atom = 373.707 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 : 1681462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1681462 -404.45216 -404.45216 253.78358 -592.17065 89.291249 1264.2301 -404.45216 0 1681500 -404.45631 -404.45631 -6.4606627 -4.2051213 2.0251174 -17.201984 -404.45631 0 1681600 -404.45651 -404.45651 12.305917 17.303652 13.995835 5.6182652 -404.45651 0 1681700 -404.45651 -404.45651 0.28166114 -4.6907268 -4.0907827 9.6264929 -404.45651 0 1681800 -404.45651 -404.45651 2.1975051 0.25345532 4.3302009 2.0088591 -404.45651 0 1681900 -404.45652 -404.45652 1.6815417 1.7897898 2.4393152 0.81552001 -404.45652 0 1682000 -404.45652 -404.45652 -0.24733419 -0.4363862 0.10118851 -0.40680489 -404.45652 0 1682100 -404.45652 -404.45652 -0.2071742 -0.29036243 -0.2783644 -0.052795775 -404.45652 0 1682200 -404.45652 -404.45652 -0.11534505 -0.10121785 -0.20312624 -0.041691062 -404.45652 0 1682300 -404.45652 -404.45652 0.005989246 0.0062549513 0.0029356217 0.0087771651 -404.45652 0 1682400 -404.45652 -404.45652 0.0061488481 0.0052624907 0.0025411784 0.010642875 -404.45652 0 1682467 -404.45652 -404.45652 -0.0018497175 0.00072889023 -0.0027673008 -0.0035107419 -404.45652 0 Loop time of 21.5143 on 1 procs for 1005 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.452161173 -404.456515822 -404.456515822 Force two-norm initial, final = 1.24412 4.52151e-06 Force max component initial, final = 1.08005 2.99878e-06 Final line search alpha, max atom move = 1 2.99878e-06 Iterations, force evaluations = 1005 2010 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.319 | 18.319 | 18.319 | 0.0 | 85.15 Neigh | 1.3184 | 1.3184 | 1.3184 | 0.0 | 6.13 Comm | 0.63592 | 0.63592 | 0.63592 | 0.0 | 2.96 Output | 0.00049376 | 0.00049376 | 0.00049376 | 0.0 | 0.00 Modify | 0.0023174 | 0.0023174 | 0.0023174 | 0.0 | 0.01 Other | | 1.238 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43322 ave 43322 max 43322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43322 Ave neighs/atom = 373.466 Neighbor list builds = 153 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1682467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1682467 -404.33331 -404.33331 235.94542 -564.31782 90.460338 1181.6938 -404.33331 0 1682500 -404.33691 -404.33691 39.095324 -5.9042209 13.407064 109.78313 -404.33691 0 1682600 -404.33708 -404.33708 -9.140828 3.3641301 -16.426899 -14.359715 -404.33708 0 1682700 -404.33708 -404.33708 1.4754999 1.108944 4.4332582 -1.1157025 -404.33708 0 1682800 -404.33708 -404.33708 0.20104288 0.37349629 0.059185272 0.17044707 -404.33708 0 1682900 -404.33708 -404.33708 0.76361129 0.80639955 0.83983224 0.64460207 -404.33708 0 1683000 -404.33708 -404.33708 0.22264828 0.35236183 0.35335669 -0.037773665 -404.33708 0 1683100 -404.33708 -404.33708 0.16674892 0.29536057 0.29233887 -0.087452687 -404.33708 0 1683200 -404.33708 -404.33708 0.38820552 0.73329462 0.14948162 0.28184032 -404.33708 0 1683300 -404.33708 -404.33708 -0.46905825 -0.43701502 -0.43559774 -0.534562 -404.33708 0 1683400 -404.33708 -404.33708 -0.22061237 -0.29077935 -0.29048449 -0.080573268 -404.33708 0 1683500 -404.33708 -404.33708 -0.078830089 -0.10950807 -0.10953333 -0.017448871 -404.33708 0 1683600 -404.33708 -404.33708 0.065634281 0.057523906 0.057493447 0.08188549 -404.33708 0 1683632 -404.33708 -404.33708 -0.051753626 -0.0021009461 -0.0020482606 -0.15111167 -404.33708 0 Loop time of 23.994 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 = -404.333309637 -404.337082514 -404.337082514 Force two-norm initial, final = 1.16737 0.000132055 Force max component initial, final = 1.00976 0.000129106 Final line search alpha, max atom move = 1 0.000129106 Iterations, force evaluations = 1165 2330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.944 | 20.944 | 20.944 | 0.0 | 87.29 Neigh | 0.61302 | 0.61302 | 0.61302 | 0.0 | 2.55 Comm | 0.79877 | 0.79877 | 0.79877 | 0.0 | 3.33 Output | 0.00057435 | 0.00057435 | 0.00057435 | 0.0 | 0.00 Modify | 0.0025702 | 0.0025702 | 0.0025702 | 0.0 | 0.01 Other | | 1.635 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 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 : 1683632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1683632 -404.22861 -404.22861 212.8181 -502.54144 90.189696 1050.806 -404.22861 0 1683700 -404.23148 -404.23148 31.638948 71.011001 19.985317 3.920527 -404.23148 0 1683800 -404.23154 -404.23154 -7.7975592 -6.1153225 -9.6364677 -7.6408875 -404.23154 0 1683900 -404.23154 -404.23154 -4.1457073 -0.032082965 -9.5189209 -2.8861181 -404.23154 0 1684000 -404.23155 -404.23155 1.4314996 2.3351457 1.4207035 0.53864964 -404.23155 0 1684100 -404.23155 -404.23155 -1.5423621 -0.54626138 -2.4627538 -1.6180712 -404.23155 0 1684200 -404.23155 -404.23155 -0.13271954 0.041087858 0.050407298 -0.48965377 -404.23155 0 1684300 -404.23155 -404.23155 0.06231024 0.033193299 0.034338644 0.11939878 -404.23155 0 1684400 -404.23155 -404.23155 -0.012765308 0.0020756845 0.0018463602 -0.042217969 -404.23155 0 1684500 -404.23155 -404.23155 -0.128363 -0.1073456 -0.1077274 -0.17001601 -404.23155 0 1684600 -404.23155 -404.23155 -0.0039160585 -0.0019733991 -0.010555844 0.00078106764 -404.23155 0 1684696 -404.23155 -404.23155 1.8992718e-05 0.0012523603 0.0013673344 -0.0025627166 -404.23155 0 Loop time of 22.0462 on 1 procs for 1064 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.22860727 -404.231546084 -404.231546084 Force two-norm initial, final = 1.03854 2.72655e-06 Force max component initial, final = 0.898113 2.19008e-06 Final line search alpha, max atom move = 1 2.19008e-06 Iterations, force evaluations = 1064 2128 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.266 | 19.266 | 19.266 | 0.0 | 87.39 Neigh | 0.67268 | 0.67268 | 0.67268 | 0.0 | 3.05 Comm | 0.6699 | 0.6699 | 0.6699 | 0.0 | 3.04 Output | 0.00048327 | 0.00048327 | 0.00048327 | 0.0 | 0.00 Modify | 0.0024688 | 0.0024688 | 0.0024688 | 0.0 | 0.01 Other | | 1.435 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 Neighbor list builds = 88 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1684696 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1684696 -404.14223 -404.14223 177.37916 -417.87936 77.388525 872.6283 -404.14223 0 1684700 -404.14338 -404.14338 -571.16281 -773.08881 -718.12483 -222.27479 -404.14338 0 1684800 -404.14421 -404.14421 -23.129925 -26.470467 -17.311044 -25.608264 -404.14421 0 1684900 -404.14423 -404.14423 -6.9414905 -3.4225991 -12.049663 -5.3522098 -404.14423 0 1685000 -404.14424 -404.14424 -0.94364627 0.9452276 -1.0361084 -2.740058 -404.14424 0 1685100 -404.14424 -404.14424 0.82434846 1.6349683 0.61079099 0.22728607 -404.14424 0 1685200 -404.14424 -404.14424 0.6257207 0.68042095 1.9536883 -0.75694715 -404.14424 0 1685300 -404.14424 -404.14424 -1.8700145 -3.1484823 0.28239866 -2.74396 -404.14424 0 1685400 -404.14424 -404.14424 -0.7485459 -0.43976885 -1.1724391 -0.63342976 -404.14424 0 1685500 -404.14424 -404.14424 -0.68229092 -0.9472154 -1.063831 -0.035826391 -404.14424 0 1685600 -404.14424 -404.14424 -0.15453587 0.001797396 0.033585439 -0.49899045 -404.14424 0 1685700 -404.14424 -404.14424 -0.18808559 0.00054334372 0.013286617 -0.57808672 -404.14424 0 1685800 -404.14424 -404.14424 0.015268934 0.0096334995 -0.026505438 0.062678741 -404.14424 0 1685900 -404.14424 -404.14424 -0.0023141104 -0.0043526342 -0.0004124355 -0.0021772614 -404.14424 0 1685928 -404.14424 -404.14424 -0.00157979 -0.0013253155 -0.0014742573 -0.0019397972 -404.14424 0 Loop time of 25.89 on 1 procs for 1232 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.142233656 -404.144237737 -404.144237737 Force two-norm initial, final = 0.86258 2.83283e-06 Force max component initial, final = 0.745992 1.65814e-06 Final line search alpha, max atom move = 1 1.65814e-06 Iterations, force evaluations = 1232 2464 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.291 | 22.291 | 22.291 | 0.0 | 86.10 Neigh | 1.1296 | 1.1296 | 1.1296 | 0.0 | 4.36 Comm | 0.77816 | 0.77816 | 0.77816 | 0.0 | 3.01 Output | 0.00068474 | 0.00068474 | 0.00068474 | 0.0 | 0.00 Modify | 0.0028372 | 0.0028372 | 0.0028372 | 0.0 | 0.01 Other | | 1.687 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 134 Dangerous builds = 88 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1685928 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1685928 -404.07716 -404.07716 131.88655 -321.99336 54.365053 663.28797 -404.07716 0 1686000 -404.07828 -404.07828 -1.3115612 4.4663046 -3.2242397 -5.1767485 -404.07828 0 1686100 -404.07831 -404.07831 -4.4753594 -9.8181513 -4.6221007 1.0141737 -404.07831 0 1686200 -404.07831 -404.07831 -1.2371492 1.0308155 -1.1431776 -3.5990855 -404.07831 0 1686300 -404.07831 -404.07831 1.0144082 0.75511559 0.075521237 2.2125877 -404.07831 0 1686400 -404.07831 -404.07831 -0.016775928 -0.0082735151 0.0029368306 -0.044991098 -404.07831 0 1686500 -404.07831 -404.07831 1.9852405e-05 -7.5586402e-05 -0.00020673153 0.00034187514 -404.07831 0 1686600 -404.07831 -404.07831 2.1626205e-06 1.1391876e-06 8.0054942e-06 -2.6568203e-06 -404.07831 0 1686700 -404.07831 -404.07831 -1.6529545e-06 -1.9755227e-06 -1.7397726e-06 -1.2435683e-06 -404.07831 0 1686725 -404.07831 -404.07831 -2.4580942e-09 -5.6746626e-09 -1.3862747e-08 1.2163127e-08 -404.07831 0 Loop time of 16.4534 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 = -404.077163043 -404.078307591 -404.078307591 Force two-norm initial, final = 0.656572 2.03757e-11 Force max component initial, final = 0.567131 1.18538e-11 Final line search alpha, max atom move = 1 1.18538e-11 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.715 | 14.715 | 14.715 | 0.0 | 89.44 Neigh | 0.34273 | 0.34273 | 0.34273 | 0.0 | 2.08 Comm | 0.40489 | 0.40489 | 0.40489 | 0.0 | 2.46 Output | 0.00039911 | 0.00039911 | 0.00039911 | 0.0 | 0.00 Modify | 0.0018075 | 0.0018075 | 0.0018075 | 0.0 | 0.01 Other | | 0.9882 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43226 ave 43226 max 43226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43226 Ave neighs/atom = 372.638 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1686725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1686725 -404.03529 -404.03529 91.419095 -196.2301 40.058832 430.42856 -404.03529 0 1686800 -404.03576 -404.03576 -22.944565 -27.216567 -27.450674 -14.166456 -404.03576 0 1686900 -404.03578 -404.03578 5.1094519 5.0518532 3.6469666 6.629536 -404.03578 0 1687000 -404.03578 -404.03578 1.0291336 1.7922449 0.71055325 0.58460256 -404.03578 0 1687100 -404.03578 -404.03578 -1.166631 -3.1375881 0.43437567 -0.79668058 -404.03578 0 1687200 -404.03578 -404.03578 0.081220991 0.32058111 -0.21832184 0.14140371 -404.03578 0 1687300 -404.03578 -404.03578 0.043445934 -0.077379263 -0.014544172 0.22226124 -404.03578 0 1687382 -404.03578 -404.03578 0.0056989124 -0.00066313468 0.0044084129 0.013351459 -404.03578 0 Loop time of 14.2485 on 1 procs for 657 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.035291109 -404.035778527 -404.035778527 Force two-norm initial, final = 0.421961 1.60183e-05 Force max component initial, final = 0.368074 1.14169e-05 Final line search alpha, max atom move = 1 1.14169e-05 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.896 | 11.896 | 11.896 | 0.0 | 83.49 Neigh | 0.9968 | 0.9968 | 0.9968 | 0.0 | 7.00 Comm | 0.45321 | 0.45321 | 0.45321 | 0.0 | 3.18 Output | 0.0003109 | 0.0003109 | 0.0003109 | 0.0 | 0.00 Modify | 0.001533 | 0.001533 | 0.001533 | 0.0 | 0.01 Other | | 0.9012 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43250 ave 43250 max 43250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43250 Ave neighs/atom = 372.845 Neighbor list builds = 118 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1687382 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1687382 -404.0177 -404.0177 48.818837 -76.44237 28.471793 194.42709 -404.0177 0 1687400 -404.01778 -404.01778 8.7076402 -19.569737 26.69432 18.998338 -404.01778 0 1687500 -404.01779 -404.01779 3.4048697 1.0403078 4.6863966 4.4879047 -404.01779 0 1687600 -404.01779 -404.01779 0.053820648 0.42728503 0.88076391 -1.146587 -404.01779 0 1687700 -404.01779 -404.01779 -0.15831417 -0.67712627 -0.48734357 0.68952735 -404.01779 0 1687800 -404.01779 -404.01779 0.01036935 -0.036959246 -0.044917778 0.11298507 -404.01779 0 1687900 -404.01779 -404.01779 0.05290476 0.07972223 0.0091076294 0.06988442 -404.01779 0 1688000 -404.01779 -404.01779 0.01402247 0.012400316 0.01558806 0.014079035 -404.01779 0 1688100 -404.01779 -404.01779 0.00020766301 -0.0051578829 -0.0043178228 0.010098695 -404.01779 0 1688200 -404.01779 -404.01779 5.3781226e-06 3.9094876e-06 5.8025502e-06 6.42233e-06 -404.01779 0 1688300 -404.01779 -404.01779 -1.1436885e-09 -1.1491338e-09 -4.3919609e-09 2.1100293e-09 -404.01779 0 1688353 -404.01779 -404.01779 3.4720122e-09 5.2100409e-10 1.1304214e-08 -1.4091819e-09 -404.01779 0 Loop time of 19.5749 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 = -404.017695112 -404.017794006 -404.017794006 Force two-norm initial, final = 0.187458 1.05466e-11 Force max component initial, final = 0.166276 9.66773e-12 Final line search alpha, max atom move = 1 9.66773e-12 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.628 | 17.628 | 17.628 | 0.0 | 90.05 Neigh | 0.20701 | 0.20701 | 0.20701 | 0.0 | 1.06 Comm | 0.37796 | 0.37796 | 0.37796 | 0.0 | 1.93 Output | 0.00050306 | 0.00050306 | 0.00050306 | 0.0 | 0.00 Modify | 0.022582 | 0.022582 | 0.022582 | 0.0 | 0.12 Other | | 1.339 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43248 ave 43248 max 43248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43248 Ave neighs/atom = 372.828 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 : 1688353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1688353 -404.02476 -404.02476 8.8148115 51.976177 13.371112 -38.902855 -404.02476 0 1688400 -404.02478 -404.02478 9.0197593 15.309803 6.2195532 5.5299222 -404.02478 0 1688500 -404.02478 -404.02478 0.40281547 -0.97408059 1.9824411 0.20008596 -404.02478 0 1688600 -404.02478 -404.02478 0.0028986 0.10958035 0.8697466 -0.97063115 -404.02478 0 1688700 -404.02478 -404.02478 -0.054934794 0.15193802 0.011082323 -0.32782472 -404.02478 0 1688800 -404.02478 -404.02478 -0.0051267585 -0.0076661309 -0.0010383514 -0.0066757931 -404.02478 0 1688900 -404.02478 -404.02478 0.0017348536 -0.0026819381 -0.010664033 0.018550532 -404.02478 0 1689000 -404.02478 -404.02478 -0.00038354504 0.0010640033 -0.00044501024 -0.0017696282 -404.02478 0 1689023 -404.02478 -404.02478 -1.5636332e-05 -9.3005081e-06 -0.00010685171 6.9243222e-05 -404.02478 0 Loop time of 13.4535 on 1 procs for 670 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.024758082 -404.024782528 -404.024782528 Force two-norm initial, final = 0.0624727 1.09741e-07 Force max component initial, final = 0.0444526 9.13853e-08 Final line search alpha, max atom move = 1 9.13853e-08 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.987 | 11.987 | 11.987 | 0.0 | 89.10 Neigh | 0.12139 | 0.12139 | 0.12139 | 0.0 | 0.90 Comm | 0.34062 | 0.34062 | 0.34062 | 0.0 | 2.53 Output | 0.00037193 | 0.00037193 | 0.00037193 | 0.0 | 0.00 Modify | 0.017825 | 0.017825 | 0.017825 | 0.0 | 0.13 Other | | 0.986 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43292 ave 43292 max 43292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43292 Ave neighs/atom = 373.207 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 : 1689023 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1689023 -404.05638 -404.05638 -64.468977 145.32052 -23.742786 -314.98466 -404.05638 0 1689100 -404.05665 -404.05665 3.6113209 16.405817 -10.406318 4.8344629 -404.05665 0 1689200 -404.05666 -404.05666 5.8549761 6.7278523 2.3338038 8.5032722 -404.05666 0 1689300 -404.05666 -404.05666 5.0730013 0.41750871 6.2503822 8.551113 -404.05666 0 1689400 -404.05666 -404.05666 0.68825198 0.52014276 1.1550971 0.38951605 -404.05666 0 1689500 -404.05666 -404.05666 0.053214748 1.5571741 -2.1678401 0.77031015 -404.05666 0 1689600 -404.05666 -404.05666 0.057407356 -1.0122124 0.7154232 0.4690113 -404.05666 0 1689700 -404.05666 -404.05666 -0.024031602 0.35240241 -0.19311411 -0.2313831 -404.05666 0 1689800 -404.05666 -404.05666 -0.0029296093 -0.039903185 0.0062904786 0.024823879 -404.05666 0 1689900 -404.05666 -404.05666 0.00017063633 -0.0040087743 0.003323557 0.0011971263 -404.05666 0 1690000 -404.05666 -404.05666 4.7330365e-06 5.1247393e-06 4.9004191e-06 4.1739512e-06 -404.05666 0 1690088 -404.05666 -404.05666 2.5545202e-08 4.7127933e-08 -8.2183748e-08 1.1169142e-07 -404.05666 0 Loop time of 21.8654 on 1 procs for 1065 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.056379874 -404.056659461 -404.056659461 Force two-norm initial, final = 0.309782 1.28585e-10 Force max component initial, final = 0.269391 9.55271e-11 Final line search alpha, max atom move = 1 9.55271e-11 Iterations, force evaluations = 1065 2130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.352 | 19.352 | 19.352 | 0.0 | 88.50 Neigh | 0.53722 | 0.53722 | 0.53722 | 0.0 | 2.46 Comm | 0.6398 | 0.6398 | 0.6398 | 0.0 | 2.93 Output | 0.00046539 | 0.00046539 | 0.00046539 | 0.0 | 0.00 Modify | 0.0024977 | 0.0024977 | 0.0024977 | 0.0 | 0.01 Other | | 1.334 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43304 ave 43304 max 43304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43304 Ave neighs/atom = 373.31 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1690088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1690088 -404.11181 -404.11181 -95.669882 275.07162 -37.111613 -524.96965 -404.11181 0 1690100 -404.11246 -404.11246 28.697798 -28.29358 45.282463 69.104511 -404.11246 0 1690200 -404.11259 -404.11259 -0.86886406 6.4563884 -10.363526 1.3005452 -404.11259 0 1690300 -404.1126 -404.1126 0.83789681 2.334039 1.1643517 -0.98470025 -404.1126 0 1690400 -404.1126 -404.1126 2.3717073 2.2561943 -2.2023839 7.0613114 -404.1126 0 1690500 -404.1126 -404.1126 3.4580841 3.5441654 3.3843903 3.4456967 -404.1126 0 1690600 -404.1126 -404.1126 -0.32321348 0.7683337 -0.23517185 -1.5028023 -404.1126 0 1690700 -404.1126 -404.1126 -0.014174781 -1.5184979 -0.14537985 1.6213534 -404.1126 0 1690800 -404.1126 -404.1126 -0.060644495 -0.016150841 -0.32368032 0.15789767 -404.1126 0 1690900 -404.1126 -404.1126 -0.010697394 -0.056234739 0.018590472 0.0055520836 -404.1126 0 1691000 -404.1126 -404.1126 -4.8285381e-06 -0.00029320735 0.00031100506 -3.2283329e-05 -404.1126 0 1691100 -404.1126 -404.1126 3.4487818e-08 2.034455e-06 -1.4417199e-06 -4.8927167e-07 -404.1126 0 1691200 -404.1126 -404.1126 -6.7693789e-08 -1.1628729e-07 -2.5862786e-07 1.7183378e-07 -404.1126 0 1691300 -404.1126 -404.1126 1.1192645e-08 6.0293794e-09 2.0809605e-08 6.7389494e-09 -404.1126 0 1691317 -404.1126 -404.1126 -2.9951651e-09 -4.2943901e-10 -2.8210863e-09 -5.73497e-09 -404.1126 0 Loop time of 25.1722 on 1 procs for 1229 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.111810383 -404.112601927 -404.112601927 Force two-norm initial, final = 0.528552 6.7571e-12 Force max component initial, final = 0.448954 4.90483e-12 Final line search alpha, max atom move = 1 4.90483e-12 Iterations, force evaluations = 1229 2458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.305 | 22.305 | 22.305 | 0.0 | 88.61 Neigh | 0.66904 | 0.66904 | 0.66904 | 0.0 | 2.66 Comm | 0.62923 | 0.62923 | 0.62923 | 0.0 | 2.50 Output | 0.0006485 | 0.0006485 | 0.0006485 | 0.0 | 0.00 Modify | 0.0028858 | 0.0028858 | 0.0028858 | 0.0 | 0.01 Other | | 1.565 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43308 ave 43308 max 43308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43308 Ave neighs/atom = 373.345 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 : 1691317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1691317 -404.18923 -404.18923 -149.72427 365.92443 -59.698756 -755.39848 -404.18923 0 1691400 -404.1908 -404.1908 -11.036673 -12.675086 5.2558826 -25.690815 -404.1908 0 1691500 -404.19082 -404.19082 -2.6076881 -2.9731676 -3.0139346 -1.8359621 -404.19082 0 1691600 -404.19082 -404.19082 -1.1388967 -0.15825991 -1.4488562 -1.809574 -404.19082 0 1691700 -404.19083 -404.19083 -0.72925373 -2.7156771 0.060436172 0.46747968 -404.19083 0 1691800 -404.19083 -404.19083 -0.7524964 -0.58952074 -1.7854059 0.11743743 -404.19083 0 1691900 -404.19083 -404.19083 0.17091381 -0.31626684 0.54416878 0.28483948 -404.19083 0 1692000 -404.19083 -404.19083 0.013149257 0.079624702 -0.14983623 0.1096593 -404.19083 0 1692100 -404.19083 -404.19083 0.017239055 -0.0098072059 -0.0082089581 0.069733329 -404.19083 0 1692200 -404.19083 -404.19083 0.016013689 -0.038426501 -0.037262537 0.12373011 -404.19083 0 1692288 -404.19083 -404.19083 0.078978974 -0.0073629016 -0.0056135823 0.24991341 -404.19083 0 Loop time of 20.0359 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 = -404.1892339 -404.190825662 -404.190825662 Force two-norm initial, final = 0.747866 0.000214588 Force max component initial, final = 0.645955 0.000213724 Final line search alpha, max atom move = 1 0.000213724 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.763 | 17.763 | 17.763 | 0.0 | 88.66 Neigh | 0.58548 | 0.58548 | 0.58548 | 0.0 | 2.92 Comm | 0.47844 | 0.47844 | 0.47844 | 0.0 | 2.39 Output | 0.0004909 | 0.0004909 | 0.0004909 | 0.0 | 0.00 Modify | 0.0022182 | 0.0022182 | 0.0022182 | 0.0 | 0.01 Other | | 1.206 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43316 ave 43316 max 43316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43316 Ave neighs/atom = 373.414 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 : 1692288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1692288 -404.28664 -404.28664 -196.32613 443.66912 -87.606633 -945.04087 -404.28664 0 1692300 -404.28859 -404.28859 -41.320162 -174.44943 135.50458 -85.015632 -404.28859 0 1692400 -404.2891 -404.2891 37.358402 47.421568 61.656127 2.997511 -404.2891 0 1692500 -404.28912 -404.28912 1.3568913 -3.9711625 3.7624454 4.2793911 -404.28912 0 1692600 -404.28912 -404.28912 -0.99873271 -0.41227201 -3.1613819 0.57745575 -404.28912 0 1692700 -404.28912 -404.28912 0.42533324 0.63979847 -1.2494701 1.8856713 -404.28912 0 1692800 -404.28912 -404.28912 -0.051046275 -0.26781133 -0.2193942 0.33406671 -404.28912 0 1692900 -404.28912 -404.28912 -0.87084948 0.6811444 -1.361479 -1.9322139 -404.28912 0 1693000 -404.28912 -404.28912 0.13743939 0.36087877 0.13120291 -0.079763517 -404.28912 0 1693100 -404.28912 -404.28912 0.1476385 0.37578137 0.36766281 -0.30052869 -404.28912 0 1693200 -404.28912 -404.28912 -0.0075588362 -0.013413951 -0.01340572 0.004143162 -404.28912 0 1693300 -404.28912 -404.28912 0.0048149131 0.0011499082 0.0011655322 0.012129299 -404.28912 0 1693351 -404.28912 -404.28912 -4.1545114e-05 -6.3947308e-05 -4.4229022e-05 -1.6459014e-05 -404.28912 0 Loop time of 22.1825 on 1 procs for 1063 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 = -404.286641171 -404.289121661 -404.289121661 Force two-norm initial, final = 0.930822 4.70896e-06 Force max component initial, final = 0.807987 9.64836e-07 Final line search alpha, max atom move = 0.5 4.82418e-07 Iterations, force evaluations = 1063 2126 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.498 | 19.498 | 19.498 | 0.0 | 87.90 Neigh | 0.87269 | 0.87269 | 0.87269 | 0.0 | 3.93 Comm | 0.6235 | 0.6235 | 0.6235 | 0.0 | 2.81 Output | 0.00055718 | 0.00055718 | 0.00055718 | 0.0 | 0.00 Modify | 0.0024693 | 0.0024693 | 0.0024693 | 0.0 | 0.01 Other | | 1.186 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43328 ave 43328 max 43328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43328 Ave neighs/atom = 373.517 Neighbor list builds = 106 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 : 1693351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1693351 -404.4002 -404.4002 -234.36471 498.37459 -90.797998 -1110.6707 -404.4002 0 1693400 -404.4034 -404.4034 -33.715716 -92.387812 -63.223244 54.463909 -404.4034 0 1693500 -404.40358 -404.40358 -8.1821629 -18.8308 -1.2225069 -4.493182 -404.40358 0 1693600 -404.40359 -404.40359 -0.26779159 1.2697602 -0.58300961 -1.4901254 -404.40359 0 1693700 -404.40359 -404.40359 0.22565646 -0.58115544 -0.63856262 1.8966874 -404.40359 0 1693800 -404.40359 -404.40359 -0.016198912 -0.25042241 0.30520024 -0.10337457 -404.40359 0 1693900 -404.40359 -404.40359 -0.037129817 -0.10387378 -0.07440859 0.06689292 -404.40359 0 1693960 -404.40359 -404.40359 -0.048628079 0.0224155 0.0018366034 -0.17013634 -404.40359 0 Loop time of 12.9842 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 = -404.400200409 -404.403586762 -404.403586762 Force two-norm initial, final = 1.0838 0.000149689 Force max component initial, final = 0.949398 0.00014545 Final line search alpha, max atom move = 1 0.00014545 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.044 | 11.044 | 11.044 | 0.0 | 85.06 Neigh | 0.72839 | 0.72839 | 0.72839 | 0.0 | 5.61 Comm | 0.41748 | 0.41748 | 0.41748 | 0.0 | 3.22 Output | 0.00028205 | 0.00028205 | 0.00028205 | 0.0 | 0.00 Modify | 0.0014436 | 0.0014436 | 0.0014436 | 0.0 | 0.01 Other | | 0.7923 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43380 ave 43380 max 43380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43380 Ave neighs/atom = 373.966 Neighbor list builds = 86 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1693960 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1693960 -404.52494 -404.52494 -234.1864 550.29845 -85.096757 -1167.7609 -404.52494 0 1694000 -404.52873 -404.52873 -104.29047 -206.45209 -49.808804 -56.610519 -404.52873 0 1694100 -404.5289 -404.5289 4.2206008 10.031799 0.076573487 2.5534302 -404.5289 0 1694200 -404.52891 -404.52891 -0.73854641 0.21741814 1.9807073 -4.4137647 -404.52891 0 1694300 -404.52891 -404.52891 -0.33432687 -1.7503762 -0.65386341 1.401259 -404.52891 0 1694400 -404.52891 -404.52891 1.1814953 1.6908187 0.79096139 1.0627057 -404.52891 0 1694500 -404.52891 -404.52891 -0.14102102 0.0059937681 -0.0020387101 -0.42701813 -404.52891 0 1694600 -404.52891 -404.52891 -0.038422467 0.0078210208 -0.016468915 -0.10661951 -404.52891 0 1694689 -404.52891 -404.52891 -0.015345117 -0.057863625 -0.0085858089 0.020414084 -404.52891 0 Loop time of 15.1776 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 = -404.524937552 -404.528906157 -404.528906157 Force two-norm initial, final = 1.15041 5.38561e-05 Force max component initial, final = 0.997966 4.94263e-05 Final line search alpha, max atom move = 1 4.94263e-05 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.16 | 13.16 | 13.16 | 0.0 | 86.71 Neigh | 0.5785 | 0.5785 | 0.5785 | 0.0 | 3.81 Comm | 0.37569 | 0.37569 | 0.37569 | 0.0 | 2.48 Output | 0.00033712 | 0.00033712 | 0.00033712 | 0.0 | 0.00 Modify | 0.02211 | 0.02211 | 0.02211 | 0.0 | 0.15 Other | | 1.041 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43408 ave 43408 max 43408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43408 Ave neighs/atom = 374.207 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 : 1694689 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1694689 -404.65429 -404.65429 -246.38352 544.38548 -78.69609 -1204.8399 -404.65429 0 1694700 -404.65746 -404.65746 207.13781 135.55994 262.14024 223.71323 -404.65746 0 1694800 -404.6585 -404.6585 -26.761921 -15.870868 -37.351826 -27.063069 -404.6585 0 1694900 -404.65856 -404.65856 0.5020297 0.87467839 1.3313505 -0.69993981 -404.65856 0 1695000 -404.65857 -404.65857 -0.15316739 -0.15481125 0.41711068 -0.72180161 -404.65857 0 1695100 -404.65857 -404.65857 -1.0774546 0.019421875 -2.0456744 -1.2061111 -404.65857 0 1695200 -404.65857 -404.65857 -0.19892544 0.20125335 -0.50689427 -0.29113538 -404.65857 0 1695300 -404.65857 -404.65857 0.0026345582 0.11819176 -0.0015707223 -0.10871736 -404.65857 0 1695400 -404.65857 -404.65857 -0.0030587989 -0.0036352465 -0.0035330162 -0.0020081339 -404.65857 0 1695500 -404.65857 -404.65857 1.4670587e-07 1.6175033e-08 1.9285574e-07 2.3108685e-07 -404.65857 0 1695600 -404.65857 -404.65857 -1.8078872e-08 -2.3805409e-08 -1.3125376e-08 -1.7305832e-08 -404.65857 0 1695676 -404.65857 -404.65857 -1.6408708e-08 -1.7624535e-09 -2.9765769e-08 -1.7697902e-08 -404.65857 0 Loop time of 20.5119 on 1 procs for 987 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.654291494 -404.658565819 -404.658565819 Force two-norm initial, final = 1.17808 3.05735e-11 Force max component initial, final = 1.02943 2.54293e-11 Final line search alpha, max atom move = 1 2.54293e-11 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.769 | 17.769 | 17.769 | 0.0 | 86.63 Neigh | 0.74904 | 0.74904 | 0.74904 | 0.0 | 3.65 Comm | 0.59011 | 0.59011 | 0.59011 | 0.0 | 2.88 Output | 0.020755 | 0.020755 | 0.020755 | 0.0 | 0.10 Modify | 0.0021977 | 0.0021977 | 0.0021977 | 0.0 | 0.01 Other | | 1.381 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7236 ave 7236 max 7236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43456 ave 43456 max 43456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43456 Ave neighs/atom = 374.621 Neighbor list builds = 91 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 : 1695676 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1695676 -404.78063 -404.78063 -238.88638 500.23317 -58.953588 -1157.9387 -404.78063 0 1695700 -404.78401 -404.78401 12.581267 -26.27103 100.79088 -36.776053 -404.78401 0 1695800 -404.78465 -404.78465 1.5262308 6.6795376 7.3516806 -9.4525256 -404.78465 0 1695900 -404.78467 -404.78467 -2.3056971 1.0929809 -4.8445279 -3.1655444 -404.78467 0 1696000 -404.78468 -404.78468 -1.5290418 -2.1041922 -1.897565 -0.58536821 -404.78468 0 1696100 -404.78468 -404.78468 0.8129143 1.0893812 0.59546414 0.75389755 -404.78468 0 1696200 -404.78468 -404.78468 -0.11697094 -0.14635139 -0.12378212 -0.080779295 -404.78468 0 1696300 -404.78468 -404.78468 -0.073670004 -0.051922338 -0.062502716 -0.10658496 -404.78468 0 1696400 -404.78468 -404.78468 -0.040985774 -0.064299635 0.018051227 -0.076708916 -404.78468 0 1696500 -404.78468 -404.78468 -0.0060899936 -0.011157803 -0.002973065 -0.0041391128 -404.78468 0 1696600 -404.78468 -404.78468 0.00020512205 -0.0041010581 0.002391057 0.0023253672 -404.78468 0 1696700 -404.78468 -404.78468 0.0034120856 0.0026842659 0.0040384994 0.0035134914 -404.78468 0 1696800 -404.78468 -404.78468 -0.00015021412 -0.00017030986 -0.00017468642 -0.00010564607 -404.78468 0 1696828 -404.78468 -404.78468 -3.0852463e-07 1.092792e-07 -1.8382928e-06 8.0343966e-07 -404.78468 0 Loop time of 23.8752 on 1 procs for 1152 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.780625873 -404.784676361 -404.784676361 Force two-norm initial, final = 1.12429 1.99201e-09 Force max component initial, final = 0.989137 1.57013e-09 Final line search alpha, max atom move = 1 1.57013e-09 Iterations, force evaluations = 1152 2304 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.239 | 21.239 | 21.239 | 0.0 | 88.96 Neigh | 0.80371 | 0.80371 | 0.80371 | 0.0 | 3.37 Comm | 0.51415 | 0.51415 | 0.51415 | 0.0 | 2.15 Output | 0.00060344 | 0.00060344 | 0.00060344 | 0.0 | 0.00 Modify | 0.022994 | 0.022994 | 0.022994 | 0.0 | 0.10 Other | | 1.294 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43452 ave 43452 max 43452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43452 Ave neighs/atom = 374.586 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 : 1696828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1696828 -404.89465 -404.89465 -208.87817 432.45306 -39.459806 -1019.6278 -404.89465 0 1696900 -404.8978 -404.8978 5.3891903 1.8986563 41.747484 -27.47857 -404.8978 0 1697000 -404.89788 -404.89788 4.7832068 -3.7284702 6.9338467 11.144244 -404.89788 0 1697100 -404.89788 -404.89788 -1.9291246 -2.5539342 -2.4166813 -0.81675847 -404.89788 0 1697200 -404.89788 -404.89788 -2.0350124 -0.2600321 -2.6515114 -3.1934938 -404.89788 0 1697300 -404.89788 -404.89788 -0.052206778 -0.072066341 -0.10113992 0.016585924 -404.89788 0 1697400 -404.89788 -404.89788 -0.00040929793 -0.03727652 -0.041106944 0.07715557 -404.89788 0 1697500 -404.89788 -404.89788 0.00035391156 0.00043892333 0.00049181029 0.00013100106 -404.89788 0 1697600 -404.89788 -404.89788 -1.9099844e-07 6.2772041e-07 -1.0837238e-06 -1.1699193e-07 -404.89788 0 1697700 -404.89788 -404.89788 -2.5317403e-09 -3.5282452e-09 1.3725316e-09 -5.4395074e-09 -404.89788 0 1697724 -404.89788 -404.89788 2.8070349e-10 -2.2146322e-12 1.5171214e-09 -6.7279625e-10 -404.89788 0 Loop time of 18.6806 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 = -404.894645967 -404.897882191 -404.897882191 Force two-norm initial, final = 0.988107 3.15518e-12 Force max component initial, final = 0.8708 1.29556e-12 Final line search alpha, max atom move = 1 1.29556e-12 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.437 | 16.437 | 16.437 | 0.0 | 87.99 Neigh | 0.55462 | 0.55462 | 0.55462 | 0.0 | 2.97 Comm | 0.43157 | 0.43157 | 0.43157 | 0.0 | 2.31 Output | 0.00043845 | 0.00043845 | 0.00043845 | 0.0 | 0.00 Modify | 0.022509 | 0.022509 | 0.022509 | 0.0 | 0.12 Other | | 1.234 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43420 ave 43420 max 43420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43420 Ave neighs/atom = 374.31 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 : 1697724 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1697724 -404.98629 -404.98629 -173.5383 302.38383 -12.346265 -810.65246 -404.98629 0 1697800 -404.98829 -404.98829 -33.884301 -72.648297 -7.8558303 -21.148776 -404.98829 0 1697900 -404.98837 -404.98837 15.29994 22.501637 31.617262 -8.2190807 -404.98837 0 1698000 -404.98837 -404.98837 -1.2646414 -4.5992864 -2.5239226 3.3292847 -404.98837 0 1698100 -404.98837 -404.98837 -0.77368458 -0.86510621 0.65915551 -2.115103 -404.98837 0 1698200 -404.98838 -404.98838 0.38250936 1.2713818 0.084254998 -0.20810874 -404.98838 0 1698300 -404.98838 -404.98838 -0.14489113 -0.26437637 -0.066463199 -0.10383382 -404.98838 0 1698400 -404.98838 -404.98838 -0.0078420885 0.019839837 -0.022349448 -0.021016655 -404.98838 0 1698500 -404.98838 -404.98838 1.0028588e-05 -3.2782047e-05 -1.9541495e-05 8.2409306e-05 -404.98838 0 1698557 -404.98838 -404.98838 -7.691347e-08 -4.1841587e-07 9.3048014e-07 -7.4280468e-07 -404.98838 0 Loop time of 17.697 on 1 procs for 833 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.986292189 -404.988375083 -404.988375083 Force two-norm initial, final = 0.773182 1.53353e-09 Force max component initial, final = 0.692205 7.94451e-10 Final line search alpha, max atom move = 1 7.94451e-10 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.099 | 15.099 | 15.099 | 0.0 | 85.32 Neigh | 0.89627 | 0.89627 | 0.89627 | 0.0 | 5.06 Comm | 0.47443 | 0.47443 | 0.47443 | 0.0 | 2.68 Output | 0.016736 | 0.016736 | 0.016736 | 0.0 | 0.09 Modify | 0.022327 | 0.022327 | 0.022327 | 0.0 | 0.13 Other | | 1.188 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43424 ave 43424 max 43424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43424 Ave neighs/atom = 374.345 Neighbor list builds = 114 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 : 1698557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1698557 -405.04658 -405.04658 -116.13025 162.0424 22.017963 -532.45111 -405.04658 0 1698600 -405.04743 -405.04743 20.081509 29.634506 3.8718455 26.738176 -405.04743 0 1698700 -405.04749 -405.04749 -0.13326668 1.0712911 2.3120955 -3.7831866 -405.04749 0 1698800 -405.04749 -405.04749 1.2689107 -0.69733441 3.9469393 0.55712723 -405.04749 0 1698900 -405.04749 -405.04749 -0.29178197 0.81817061 -1.1162528 -0.57726373 -405.04749 0 1699000 -405.04749 -405.04749 0.27135255 0.18839181 0.23684974 0.38881611 -405.04749 0 1699100 -405.04749 -405.04749 0.055846547 0.13263386 0.035221331 -0.00031554962 -405.04749 0 1699200 -405.04749 -405.04749 0.046341743 0.0076236569 0.023923461 0.10747811 -405.04749 0 1699300 -405.04749 -405.04749 0.035158894 0.052407812 0.013900685 0.039168186 -405.04749 0 1699400 -405.04749 -405.04749 -0.0016025527 -0.0018067998 0.0028425828 -0.0058434411 -405.04749 0 1699500 -405.04749 -405.04749 3.4275829e-06 5.3580771e-05 -9.5572235e-05 5.2274212e-05 -405.04749 0 1699544 -405.04749 -405.04749 3.8879648e-08 2.0629392e-06 1.3068658e-07 -2.0769868e-06 -405.04749 0 Loop time of 20.5576 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 = -405.046583021 -405.047494183 -405.047494183 Force two-norm initial, final = 0.498899 5.00252e-09 Force max component initial, final = 0.454587 1.77342e-09 Final line search alpha, max atom move = 1 1.77342e-09 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.145 | 18.145 | 18.145 | 0.0 | 88.26 Neigh | 0.80722 | 0.80722 | 0.80722 | 0.0 | 3.93 Comm | 0.5006 | 0.5006 | 0.5006 | 0.0 | 2.44 Output | 0.016792 | 0.016792 | 0.016792 | 0.0 | 0.08 Modify | 0.0022748 | 0.0022748 | 0.0022748 | 0.0 | 0.01 Other | | 1.086 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43428 ave 43428 max 43428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43428 Ave neighs/atom = 374.379 Neighbor list builds = 94 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1699544 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1699544 -405.0696 -405.0696 -51.702262 -8.7668134 67.105164 -213.44514 -405.0696 0 1699600 -405.06975 -405.06975 31.04186 30.011619 21.616763 41.497198 -405.06975 0 1699700 -405.06976 -405.06976 3.5226217 3.3189911 1.6133886 5.6354854 -405.06976 0 1699800 -405.06976 -405.06976 0.36794043 0.51638631 1.3357277 -0.74829274 -405.06976 0 1699900 -405.06976 -405.06976 0.35891046 0.95488751 0.33764377 -0.21579991 -405.06976 0 1700000 -405.06976 -405.06976 0.0064038922 0.14768769 0.014336754 -0.14281277 -405.06976 0 1700100 -405.06976 -405.06976 0.055795191 0.076445943 0.024519654 0.066419976 -405.06976 0 1700200 -405.06976 -405.06976 0.0089548922 0.013583248 -0.012492351 0.02577378 -405.06976 0 1700205 -405.06976 -405.06976 -0.062024729 -0.11593628 -0.084697897 0.014559984 -405.06976 0 Loop time of 13.6223 on 1 procs for 661 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.069599403 -405.069758462 -405.069758462 Force two-norm initial, final = 0.201149 0.000132726 Force max component initial, final = 0.182215 9.89684e-05 Final line search alpha, max atom move = 1 9.89684e-05 Iterations, force evaluations = 661 1322 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.129 | 12.129 | 12.129 | 0.0 | 89.04 Neigh | 0.35893 | 0.35893 | 0.35893 | 0.0 | 2.63 Comm | 0.25292 | 0.25292 | 0.25292 | 0.0 | 1.86 Output | 0.00035787 | 0.00035787 | 0.00035787 | 0.0 | 0.00 Modify | 0.021958 | 0.021958 | 0.021958 | 0.0 | 0.16 Other | | 0.8586 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 Neighbor list builds = 44 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1700205 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1700205 -405.05376 -405.05376 34.316148 -179.45703 131.04211 151.36336 -405.05376 0 1700300 -405.05387 -405.05387 1.0830129 1.9667626 0.96861187 0.31366425 -405.05387 0 1700400 -405.05387 -405.05387 -0.48165915 -0.58663744 -1.0362427 0.17790267 -405.05387 0 1700500 -405.05387 -405.05387 -0.30748868 -0.79245686 -0.30779776 0.17778857 -405.05387 0 1700600 -405.05387 -405.05387 -0.2871892 0.31322988 -0.57601695 -0.59878054 -405.05387 0 1700700 -405.05387 -405.05387 -0.00041969138 -0.025539974 -0.0027715262 0.027052426 -405.05387 0 1700800 -405.05387 -405.05387 0.0038209531 0.0066045296 0.0018119645 0.0030463651 -405.05387 0 1700900 -405.05387 -405.05387 -0.00039647064 6.8749322e-05 -0.00053867281 -0.00071948844 -405.05387 0 1701000 -405.05387 -405.05387 4.0951423e-07 5.227179e-07 8.9281901e-08 6.1654288e-07 -405.05387 0 1701100 -405.05387 -405.05387 4.6571858e-08 1.0878032e-07 6.2938267e-09 2.4641428e-08 -405.05387 0 1701176 -405.05387 -405.05387 3.3783579e-09 5.5100496e-08 -7.5121034e-08 3.0155611e-08 -405.05387 0 Loop time of 19.6432 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 = -405.053757052 -405.053867584 -405.053867584 Force two-norm initial, final = 0.234993 8.41532e-11 Force max component initial, final = 0.153193 6.41237e-11 Final line search alpha, max atom move = 1 6.41237e-11 Iterations, force evaluations = 971 1942 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.686 | 17.686 | 17.686 | 0.0 | 90.04 Neigh | 0.20572 | 0.20572 | 0.20572 | 0.0 | 1.05 Comm | 0.39413 | 0.39413 | 0.39413 | 0.0 | 2.01 Output | 0.00043368 | 0.00043368 | 0.00043368 | 0.0 | 0.00 Modify | 0.0021966 | 0.0021966 | 0.0021966 | 0.0 | 0.01 Other | | 1.355 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 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 : 1701176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1701176 -405.00232 -405.00232 75.734635 -372.81561 164.98997 435.02954 -405.00232 0 1701200 -405.00297 -405.00297 34.123861 -24.35434 64.232074 62.493848 -405.00297 0 1701300 -405.00304 -405.00304 -7.4345648 -8.0711683 1.0550448 -15.287571 -405.00304 0 1701400 -405.00304 -405.00304 -3.4891573 -4.320595 -1.2328801 -4.9139969 -405.00304 0 1701500 -405.00304 -405.00304 0.45552864 0.30548961 -1.2049002 2.2659965 -405.00304 0 1701600 -405.00304 -405.00304 -2.2573941 -2.8935096 -3.6215892 -0.25708351 -405.00304 0 1701700 -405.00304 -405.00304 -0.0022267061 0.046852836 0.026120854 -0.079653809 -405.00304 0 1701800 -405.00304 -405.00304 0.0045148093 0.026872732 0.025161907 -0.038490212 -405.00304 0 1701900 -405.00304 -405.00304 0.0002622354 0.0047209496 0.0040914276 -0.0080256711 -405.00304 0 1702000 -405.00304 -405.00304 4.9946888e-07 2.3656312e-06 -6.9034309e-07 -1.768815e-07 -405.00304 0 1702100 -405.00304 -405.00304 -6.2956836e-09 4.6143872e-10 -1.3061068e-08 -6.2874217e-09 -405.00304 0 1702200 -405.00304 -405.00304 2.0649591e-10 -1.4887839e-09 3.1732764e-09 -1.0650048e-09 -405.00304 0 1702246 -405.00304 -405.00304 -4.7951995e-10 2.3302139e-09 -2.6148776e-09 -1.1538961e-09 -405.00304 0 Loop time of 22.4615 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 = -405.002317952 -405.003044495 -405.003044495 Force two-norm initial, final = 0.526442 4.13917e-12 Force max component initial, final = 0.371373 2.23213e-12 Final line search alpha, max atom move = 1 2.23213e-12 Iterations, force evaluations = 1070 2140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.345 | 19.345 | 19.345 | 0.0 | 86.13 Neigh | 1.1276 | 1.1276 | 1.1276 | 0.0 | 5.02 Comm | 0.63241 | 0.63241 | 0.63241 | 0.0 | 2.82 Output | 0.020943 | 0.020943 | 0.020943 | 0.0 | 0.09 Modify | 0.04325 | 0.04325 | 0.04325 | 0.0 | 0.19 Other | | 1.292 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7200 ave 7200 max 7200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43431 ave 43431 max 43431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43431 Ave neighs/atom = 374.405 Neighbor list builds = 122 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 : 1702246 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1702246 -404.92255 -404.92255 157.52632 -469.4938 201.32591 740.74685 -404.92255 0 1702300 -404.92422 -404.92422 -22.264413 -67.641264 18.690774 -17.842748 -404.92422 0 1702400 -404.92427 -404.92427 -0.79366725 -8.9990705 10.2716 -3.6535314 -404.92427 0 1702500 -404.92427 -404.92427 2.4399308 3.0234752 0.13573481 4.1605824 -404.92427 0 1702600 -404.92427 -404.92427 -1.2789888 -2.9361845 -0.6588944 -0.24188746 -404.92427 0 1702700 -404.92427 -404.92427 0.58519657 0.34117152 1.0843777 0.33004043 -404.92427 0 1702800 -404.92427 -404.92427 -0.045145508 -0.11923638 -0.05952081 0.043320669 -404.92427 0 1702900 -404.92427 -404.92427 0.0007898061 0.0097096399 0.0030625351 -0.010402757 -404.92427 0 1703000 -404.92427 -404.92427 4.1850683e-06 1.1447167e-06 3.0538362e-06 8.3566521e-06 -404.92427 0 1703100 -404.92427 -404.92427 3.217515e-08 3.495055e-08 2.4933349e-08 3.6641551e-08 -404.92427 0 1703200 -404.92427 -404.92427 -1.3474412e-10 5.9272533e-09 -1.0037435e-08 3.7059492e-09 -404.92427 0 1703233 -404.92427 -404.92427 1.4305919e-08 2.1178287e-08 1.034801e-08 1.139146e-08 -404.92427 0 Loop time of 20.5388 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 = -404.922554896 -404.92427368 -404.92427368 Force two-norm initial, final = 0.796317 2.44796e-11 Force max component initial, final = 0.632396 1.80876e-11 Final line search alpha, max atom move = 1 1.80876e-11 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.108 | 18.108 | 18.108 | 0.0 | 88.16 Neigh | 0.79215 | 0.79215 | 0.79215 | 0.0 | 3.86 Comm | 0.56268 | 0.56268 | 0.56268 | 0.0 | 2.74 Output | 0.00047708 | 0.00047708 | 0.00047708 | 0.0 | 0.00 Modify | 0.002239 | 0.002239 | 0.002239 | 0.0 | 0.01 Other | | 1.073 | | | 5.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43392 ave 43392 max 43392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43392 Ave neighs/atom = 374.069 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 : 1703233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1703233 -404.82389 -404.82389 201.91788 -549.09327 225.14827 929.69864 -404.82389 0 1703300 -404.82644 -404.82644 15.746564 3.016789 36.057145 8.1657594 -404.82644 0 1703400 -404.82649 -404.82649 -0.90010734 3.6355079 0.088043093 -6.423873 -404.82649 0 1703500 -404.82649 -404.82649 -1.9725905 -1.5383414 1.5807128 -5.960143 -404.82649 0 1703600 -404.8265 -404.8265 -0.2802254 -1.5566399 -1.4788755 2.1948393 -404.8265 0 1703700 -404.8265 -404.8265 -0.13369529 -0.063692784 -0.27197378 -0.065419305 -404.8265 0 1703800 -404.8265 -404.8265 -0.40444806 -0.4427704 -0.61190118 -0.15867259 -404.8265 0 1703900 -404.8265 -404.8265 -0.010924881 -0.0022998628 -0.0072209797 -0.0232538 -404.8265 0 1704000 -404.8265 -404.8265 0.0038471912 0.0031592595 0.0024622523 0.0059200617 -404.8265 0 1704049 -404.8265 -404.8265 -0.00089838074 -0.0011098713 -0.00062754813 -0.00095772282 -404.8265 0 Loop time of 17.364 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 = -404.823887908 -404.826495542 -404.826495542 Force two-norm initial, final = 0.977276 1.77431e-06 Force max component initial, final = 0.793809 9.48082e-07 Final line search alpha, max atom move = 1 9.48082e-07 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.753 | 14.753 | 14.753 | 0.0 | 84.96 Neigh | 0.98306 | 0.98306 | 0.98306 | 0.0 | 5.66 Comm | 0.55142 | 0.55142 | 0.55142 | 0.0 | 3.18 Output | 0.020768 | 0.020768 | 0.020768 | 0.0 | 0.12 Modify | 0.022285 | 0.022285 | 0.022285 | 0.0 | 0.13 Other | | 1.033 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43407 ave 43407 max 43407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43407 Ave neighs/atom = 374.198 Neighbor list builds = 118 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1704049 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1704049 -404.71617 -404.71617 206.72305 -618.91909 214.53222 1024.556 -404.71617 0 1704100 -404.71916 -404.71916 23.714365 15.307226 36.073325 19.762546 -404.71916 0 1704200 -404.71926 -404.71926 0.81873576 2.7235413 3.0634903 -3.3308243 -404.71926 0 1704300 -404.71927 -404.71927 8.9766749 17.542395 13.400211 -4.0125819 -404.71927 0 1704400 -404.71927 -404.71927 0.49440129 0.46549496 0.44542092 0.57228799 -404.71927 0 1704500 -404.71927 -404.71927 -0.13534403 0.46977479 -1.5092478 0.63344092 -404.71927 0 1704600 -404.71927 -404.71927 0.041994103 0.19368051 -0.020524296 -0.047173902 -404.71927 0 1704700 -404.71927 -404.71927 0.21177884 0.19140999 0.28765043 0.1562761 -404.71927 0 1704800 -404.71927 -404.71927 4.5660882e-06 -0.00027661823 0.000204106 8.6210494e-05 -404.71927 0 1704900 -404.71927 -404.71927 0.0096271934 0.034871574 -0.024945326 0.018955332 -404.71927 0 1705000 -404.71927 -404.71927 7.9111865e-05 0.00053034508 -0.00031434746 2.1337984e-05 -404.71927 0 1705081 -404.71927 -404.71927 -3.6994585e-08 8.1512499e-07 -7.2332556e-07 -2.0278319e-07 -404.71927 0 Loop time of 21.7137 on 1 procs for 1032 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.716173243 -404.719272507 -404.719272507 Force two-norm initial, final = 1.07716 1.00217e-09 Force max component initial, final = 0.874944 6.96438e-10 Final line search alpha, max atom move = 1 6.96438e-10 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.919 | 18.919 | 18.919 | 0.0 | 87.13 Neigh | 0.93009 | 0.93009 | 0.93009 | 0.0 | 4.28 Comm | 0.61029 | 0.61029 | 0.61029 | 0.0 | 2.81 Output | 0.00047946 | 0.00047946 | 0.00047946 | 0.0 | 0.00 Modify | 0.0023727 | 0.0023727 | 0.0023727 | 0.0 | 0.01 Other | | 1.251 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43366 ave 43366 max 43366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43366 Ave neighs/atom = 373.845 Neighbor list builds = 128 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 : 1705081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1705081 -404.79854 -404.79854 -154.6651 17.110735 266.39367 -747.49972 -404.79854 0 1705100 -404.79994 -404.79994 22.982097 11.255538 -72.015722 129.70648 -404.79994 0 1705200 -404.80017 -404.80017 6.8171131 6.8048515 9.955471 3.6910167 -404.80017 0 1705300 -404.80019 -404.80019 0.77029388 2.8855763 -2.9175282 2.3428336 -404.80019 0 1705400 -404.80019 -404.80019 -0.039382967 -1.7068241 0.3009052 1.28777 -404.80019 0 1705500 -404.80019 -404.80019 -0.88294729 -0.94173076 -0.50759984 -1.1995113 -404.80019 0 1705600 -404.80019 -404.80019 -0.41000885 -0.59570719 -0.38369191 -0.25062746 -404.80019 0 1705700 -404.80019 -404.80019 0.0017089102 0.038948184 0.040182904 -0.074004358 -404.80019 0 1705800 -404.80019 -404.80019 -0.040375008 -0.065102574 -0.069411936 0.013389486 -404.80019 0 1705900 -404.80019 -404.80019 0.008397276 0.010659657 0.016331392 -0.0017992211 -404.80019 0 1706000 -404.80019 -404.80019 -0.042988632 -0.049280914 -0.034152277 -0.045532704 -404.80019 0 1706100 -404.80019 -404.80019 0.0088300183 0.0029163028 0.0032865749 0.020287177 -404.80019 0 1706200 -404.80019 -404.80019 0.00013280867 0.00022435715 0.00016772236 6.3465131e-06 -404.80019 0 1706300 -404.80019 -404.80019 -7.8177034e-08 -1.0896279e-07 -8.307579e-09 -1.1726074e-07 -404.80019 0 1706400 -404.80019 -404.80019 2.8140934e-09 5.7608801e-09 -1.0140941e-08 1.2822341e-08 -404.80019 0 1706500 -404.80019 -404.80019 8.4842643e-09 1.0244252e-08 1.0259131e-08 4.9494098e-09 -404.80019 0 1706550 -404.80019 -404.80019 -3.3870641e-09 2.2702837e-09 -2.0842946e-09 -1.0347181e-08 -404.80019 0 Loop time of 30.1128 on 1 procs for 1469 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.798541104 -404.800189437 -404.800189437 Force two-norm initial, final = 0.708147 9.74636e-12 Force max component initial, final = 0.638462 8.83886e-12 Final line search alpha, max atom move = 1 8.83886e-12 Iterations, force evaluations = 1469 2938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.824 | 26.824 | 26.824 | 0.0 | 89.08 Neigh | 0.62426 | 0.62426 | 0.62426 | 0.0 | 2.07 Comm | 0.87761 | 0.87761 | 0.87761 | 0.0 | 2.91 Output | 0.00074148 | 0.00074148 | 0.00074148 | 0.0 | 0.00 Modify | 0.019722 | 0.019722 | 0.019722 | 0.0 | 0.07 Other | | 1.767 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43390 ave 43390 max 43390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43390 Ave neighs/atom = 374.052 Neighbor list builds = 88 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1706550 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1706550 -404.69687 -404.69687 197.67231 -631.73673 255.04935 969.7043 -404.69687 0 1706600 -404.69948 -404.69948 -15.368809 -52.586253 44.848933 -38.369108 -404.69948 0 1706700 -404.6996 -404.6996 -5.393256 -0.011088568 -3.833028 -12.335651 -404.6996 0 1706800 -404.6996 -404.6996 1.2852645 1.8050832 -0.72343513 2.7741455 -404.6996 0 1706900 -404.69961 -404.69961 -0.53536348 -0.18782636 0.76050366 -2.1787677 -404.69961 0 1707000 -404.69961 -404.69961 0.17062594 -0.20872147 -0.26377234 0.98437162 -404.69961 0 1707100 -404.69961 -404.69961 -0.29490433 -0.51670246 -0.06147405 -0.30653648 -404.69961 0 1707161 -404.69961 -404.69961 0.059572656 0.058961019 0.059581434 0.060175515 -404.69961 0 Loop time of 13.1314 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 = -404.696873836 -404.699605818 -404.699605818 Force two-norm initial, final = 1.04692 9.06802e-05 Force max component initial, final = 0.828144 5.13895e-05 Final line search alpha, max atom move = 1 5.13895e-05 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.09 | 11.09 | 11.09 | 0.0 | 84.46 Neigh | 0.84772 | 0.84772 | 0.84772 | 0.0 | 6.46 Comm | 0.35091 | 0.35091 | 0.35091 | 0.0 | 2.67 Output | 0.00026894 | 0.00026894 | 0.00026894 | 0.0 | 0.00 Modify | 0.0013664 | 0.0013664 | 0.0013664 | 0.0 | 0.01 Other | | 0.8409 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43370 ave 43370 max 43370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43370 Ave neighs/atom = 373.879 Neighbor list builds = 108 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1707161 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1707161 -404.60152 -404.60152 183.37594 -592.5927 225.00426 917.71627 -404.60152 0 1707200 -404.60383 -404.60383 92.010425 92.482401 55.153379 128.39549 -404.60383 0 1707300 -404.60395 -404.60395 -1.2866684 -3.951019 -2.5899415 2.6809553 -404.60395 0 1707400 -404.60396 -404.60396 -0.82372534 3.2239042 2.5116583 -8.2067386 -404.60396 0 1707500 -404.60396 -404.60396 1.5883346 1.7036559 -0.0232657 3.0846136 -404.60396 0 1707600 -404.60396 -404.60396 0.22180933 0.0578091 -0.82777524 1.4353941 -404.60396 0 1707700 -404.60396 -404.60396 0.5090024 0.82638897 0.90137449 -0.20075625 -404.60396 0 1707800 -404.60396 -404.60396 0.44787926 0.61887367 0.63257276 0.092191358 -404.60396 0 1707900 -404.60396 -404.60396 0.15728163 0.17309342 0.11340002 0.18535144 -404.60396 0 1708000 -404.60396 -404.60396 0.019517555 -0.061779982 0.041565002 0.078767645 -404.60396 0 1708100 -404.60396 -404.60396 -0.00010486643 0.00019975313 0.0012505015 -0.0017648539 -404.60396 0 1708182 -404.60396 -404.60396 -1.147913e-05 -1.3520232e-05 -1.2484589e-05 -8.4325689e-06 -404.60396 0 Loop time of 21.1428 on 1 procs for 1021 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.601517846 -404.603958784 -404.603958784 Force two-norm initial, final = 0.986067 1.74047e-08 Force max component initial, final = 0.783956 1.15545e-08 Final line search alpha, max atom move = 1 1.15545e-08 Iterations, force evaluations = 1021 2042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.495 | 18.495 | 18.495 | 0.0 | 87.48 Neigh | 0.74455 | 0.74455 | 0.74455 | 0.0 | 3.52 Comm | 0.47129 | 0.47129 | 0.47129 | 0.0 | 2.23 Output | 0.00051999 | 0.00051999 | 0.00051999 | 0.0 | 0.00 Modify | 0.0024402 | 0.0024402 | 0.0024402 | 0.0 | 0.01 Other | | 1.429 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43358 ave 43358 max 43358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43358 Ave neighs/atom = 373.776 Neighbor list builds = 92 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1708182 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1708182 -404.5177 -404.5177 165.27452 -509.5612 193.1339 812.25086 -404.5177 0 1708200 -404.51939 -404.51939 -37.389291 -50.055278 -76.951251 14.838654 -404.51939 0 1708300 -404.51956 -404.51956 0.80427822 11.692048 -2.2330683 -7.0461446 -404.51956 0 1708400 -404.51957 -404.51957 1.3832416 -1.5449159 3.2685937 2.426047 -404.51957 0 1708500 -404.51957 -404.51957 -1.6400397 -1.6984878 -3.6067136 0.38508234 -404.51957 0 1708600 -404.51957 -404.51957 0.45692477 0.19319127 0.25607012 0.92151293 -404.51957 0 1708700 -404.51957 -404.51957 -0.57858116 -0.54877905 -0.52983321 -0.65713121 -404.51957 0 1708800 -404.51957 -404.51957 -0.10781904 -0.20143674 0.021157368 -0.14317774 -404.51957 0 1708900 -404.51957 -404.51957 -0.058812922 -0.22716515 0.003973329 0.046753053 -404.51957 0 1709000 -404.51957 -404.51957 -0.00011752049 -0.00012180994 -0.00012742205 -0.00010332947 -404.51957 0 1709100 -404.51957 -404.51957 -1.3521145e-06 -4.6549231e-07 -1.3280992e-06 -2.262752e-06 -404.51957 0 1709200 -404.51957 -404.51957 -1.4814184e-07 -8.782851e-08 -1.8032304e-07 -1.7627397e-07 -404.51957 0 1709300 -404.51957 -404.51957 -8.6174681e-09 -1.145334e-08 6.7619402e-10 -1.5075258e-08 -404.51957 0 1709310 -404.51957 -404.51957 8.5494409e-09 9.0245542e-09 1.546808e-08 1.155689e-09 -404.51957 0 Loop time of 23.0578 on 1 procs for 1128 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.517696534 -404.519569302 -404.519569302 Force two-norm initial, final = 0.865227 1.56755e-11 Force max component initial, final = 0.693973 1.3216e-11 Final line search alpha, max atom move = 1 1.3216e-11 Iterations, force evaluations = 1128 2256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.35 | 20.35 | 20.35 | 0.0 | 88.26 Neigh | 0.71748 | 0.71748 | 0.71748 | 0.0 | 3.11 Comm | 0.57602 | 0.57602 | 0.57602 | 0.0 | 2.50 Output | 0.020947 | 0.020947 | 0.020947 | 0.0 | 0.09 Modify | 0.0026183 | 0.0026183 | 0.0026183 | 0.0 | 0.01 Other | | 1.391 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43326 ave 43326 max 43326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43326 Ave neighs/atom = 373.5 Neighbor list builds = 78 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1709310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1709310 -404.44981 -404.44981 135.11052 -406.71367 151.81102 660.2342 -404.44981 0 1709400 -404.45102 -404.45102 -0.99192367 4.075156 -14.742725 7.6917978 -404.45102 0 1709500 -404.45103 -404.45103 -0.69567465 -0.60412262 2.8298477 -4.312749 -404.45103 0 1709600 -404.45103 -404.45103 -2.1366839 -2.7676362 -1.68807 -1.9543456 -404.45103 0 1709700 -404.45103 -404.45103 0.21200919 0.51841989 0.61725335 -0.49964568 -404.45103 0 1709800 -404.45103 -404.45103 0.22430115 -0.18994829 0.71524489 0.14760685 -404.45103 0 1709900 -404.45103 -404.45103 0.087878912 0.3116269 0.12040137 -0.16839153 -404.45103 0 1710000 -404.45103 -404.45103 -0.052085903 -0.099530596 0.0056816017 -0.062408715 -404.45103 0 1710100 -404.45103 -404.45103 -0.00047621482 -0.00081442379 0.0029923674 -0.003606588 -404.45103 0 1710200 -404.45103 -404.45103 -0.00011759241 0.00020599576 -0.00050364511 -5.5127872e-05 -404.45103 0 1710300 -404.45103 -404.45103 -1.9432473e-06 -3.3202507e-06 -3.8962601e-06 1.3867687e-06 -404.45103 0 1710400 -404.45103 -404.45103 -1.0492413e-07 -9.9770504e-08 -8.1248579e-08 -1.3375329e-07 -404.45103 0 1710500 -404.45103 -404.45103 2.8492334e-08 3.5979749e-08 1.0440773e-07 -5.4910482e-08 -404.45103 0 1710600 -404.45103 -404.45103 7.0574789e-10 1.2022408e-08 1.7010306e-09 -1.1606195e-08 -404.45103 0 1710610 -404.45103 -404.45103 1.1715956e-08 1.1642463e-08 1.2923985e-08 1.0581419e-08 -404.45103 0 Loop time of 26.3486 on 1 procs for 1300 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.449809045 -404.451033113 -404.451033113 Force two-norm initial, final = 0.699122 2.09274e-11 Force max component initial, final = 0.564173 1.10439e-11 Final line search alpha, max atom move = 1 1.10439e-11 Iterations, force evaluations = 1300 2600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.542 | 23.542 | 23.542 | 0.0 | 89.35 Neigh | 0.50546 | 0.50546 | 0.50546 | 0.0 | 1.92 Comm | 0.58865 | 0.58865 | 0.58865 | 0.0 | 2.23 Output | 0.00062513 | 0.00062513 | 0.00062513 | 0.0 | 0.00 Modify | 0.023304 | 0.023304 | 0.023304 | 0.0 | 0.09 Other | | 1.689 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 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 : 1710610 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1710610 -404.40111 -404.40111 97.996191 -286.48242 106.80559 473.6654 -404.40111 0 1710700 -404.40172 -404.40172 -6.7654735 -10.061198 -5.4053503 -4.829872 -404.40172 0 1710800 -404.40173 -404.40173 0.70169552 -1.6667137 -2.6267301 6.3985304 -404.40173 0 1710900 -404.40173 -404.40173 0.045602989 0.080330858 -1.3591824 1.4156605 -404.40173 0 1711000 -404.40173 -404.40173 -1.1842225 -2.15674 -2.2957837 0.89985612 -404.40173 0 1711100 -404.40173 -404.40173 -0.089478501 -0.28767834 -0.27023193 0.28947477 -404.40173 0 1711200 -404.40173 -404.40173 0.001658133 0.015111075 0.0067920851 -0.016928761 -404.40173 0 1711300 -404.40173 -404.40173 -0.0038791083 0.0076578016 -0.0097216268 -0.0095734997 -404.40173 0 1711400 -404.40173 -404.40173 1.7881722e-07 6.6054446e-07 -3.5981986e-07 2.3572706e-07 -404.40173 0 1711500 -404.40173 -404.40173 -3.8399479e-09 -1.5126783e-10 8.2151262e-12 -1.1376791e-08 -404.40173 0 1711600 -404.40173 -404.40173 -2.8470548e-08 -1.8874607e-08 -2.1523464e-08 -4.5013573e-08 -404.40173 0 1711614 -404.40173 -404.40173 -1.756806e-08 -4.0550354e-08 -2.5344314e-08 1.3190487e-08 -404.40173 0 Loop time of 20.7022 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 = -404.401106368 -404.401734948 -404.401734948 Force two-norm initial, final = 0.498962 4.50115e-11 Force max component initial, final = 0.404797 3.46616e-11 Final line search alpha, max atom move = 1 3.46616e-11 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.226 | 18.226 | 18.226 | 0.0 | 88.04 Neigh | 0.64536 | 0.64536 | 0.64536 | 0.0 | 3.12 Comm | 0.5137 | 0.5137 | 0.5137 | 0.0 | 2.48 Output | 0.00049877 | 0.00049877 | 0.00049877 | 0.0 | 0.00 Modify | 0.022581 | 0.022581 | 0.022581 | 0.0 | 0.11 Other | | 1.294 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43318 ave 43318 max 43318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43318 Ave neighs/atom = 373.431 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 : 1711614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1711614 -404.37388 -404.37388 67.865222 -147.10867 66.155651 284.54868 -404.37388 0 1711700 -404.37409 -404.37409 2.055916 5.1207443 3.927513 -2.8805092 -404.37409 0 1711800 -404.37409 -404.37409 -0.0073749227 0.72881841 -2.7387817 1.9878385 -404.37409 0 1711900 -404.37409 -404.37409 0.065689728 -0.13066594 -0.050122489 0.37785761 -404.37409 0 1712000 -404.37409 -404.37409 0.033901798 -0.073805599 0.16247424 0.013036758 -404.37409 0 1712100 -404.37409 -404.37409 -0.017121891 -0.0032796008 -0.033550366 -0.014535705 -404.37409 0 1712200 -404.37409 -404.37409 -0.00037838086 0.00022104698 -0.001341159 -1.5030591e-05 -404.37409 0 1712300 -404.37409 -404.37409 -4.6928173e-05 -5.7217481e-06 -8.8199545e-05 -4.6863225e-05 -404.37409 0 1712400 -404.37409 -404.37409 -2.2178022e-09 -9.1158633e-09 3.8289854e-09 -1.3665288e-09 -404.37409 0 1712500 -404.37409 -404.37409 9.4456264e-09 1.3572635e-08 7.6563929e-09 7.1078509e-09 -404.37409 0 1712512 -404.37409 -404.37409 1.8985209e-08 9.0614028e-09 2.3257702e-08 2.4636524e-08 -404.37409 0 Loop time of 18.369 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 = -404.373883119 -404.374093882 -404.374093882 Force two-norm initial, final = 0.289105 3.09244e-11 Force max component initial, final = 0.243198 2.10558e-11 Final line search alpha, max atom move = 1 2.10558e-11 Iterations, force evaluations = 898 1796 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.195 | 16.195 | 16.195 | 0.0 | 88.17 Neigh | 0.61143 | 0.61143 | 0.61143 | 0.0 | 3.33 Comm | 0.33575 | 0.33575 | 0.33575 | 0.0 | 1.83 Output | 0.00044823 | 0.00044823 | 0.00044823 | 0.0 | 0.00 Modify | 0.0020807 | 0.0020807 | 0.0020807 | 0.0 | 0.01 Other | | 1.224 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43330 ave 43330 max 43330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43330 Ave neighs/atom = 373.534 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 : 1712512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1712512 -404.36925 -404.36925 20.133722 -10.969183 21.052464 50.317884 -404.36925 0 1712600 -404.36926 -404.36926 -1.2821041 0.92251556 -4.0591038 -0.70972402 -404.36926 0 1712700 -404.36926 -404.36926 0.08799671 -0.50449966 2.4081539 -1.6396641 -404.36926 0 1712800 -404.36926 -404.36926 0.15386367 0.86975275 0.48367557 -0.8918373 -404.36926 0 1712900 -404.36926 -404.36926 0.59188567 1.1823222 0.79630175 -0.20296693 -404.36926 0 1713000 -404.36926 -404.36926 -0.011884427 -0.023092969 -0.039539674 0.026979363 -404.36926 0 1713100 -404.36926 -404.36926 0.00056001764 -0.013564505 0.015978116 -0.0007335587 -404.36926 0 1713200 -404.36926 -404.36926 5.4704986e-06 8.8080758e-06 7.1677487e-06 4.3567126e-07 -404.36926 0 1713300 -404.36926 -404.36926 -1.999432e-09 -4.8554277e-09 -2.919758e-09 1.7768899e-09 -404.36926 0 1713334 -404.36926 -404.36926 -3.1105249e-09 -2.7347755e-09 2.4299012e-09 -9.0267004e-09 -404.36926 0 Loop time of 16.4544 on 1 procs for 822 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.369246308 -404.369264092 -404.369264092 Force two-norm initial, final = 0.0520669 1.44572e-11 Force max component initial, final = 0.0430081 7.7154e-12 Final line search alpha, max atom move = 1 7.7154e-12 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.785 | 14.785 | 14.785 | 0.0 | 89.85 Neigh | 0.051896 | 0.051896 | 0.051896 | 0.0 | 0.32 Comm | 0.42986 | 0.42986 | 0.42986 | 0.0 | 2.61 Output | 0.00039625 | 0.00039625 | 0.00039625 | 0.0 | 0.00 Modify | 0.058967 | 0.058967 | 0.058967 | 0.0 | 0.36 Other | | 1.128 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43362 ave 43362 max 43362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43362 Ave neighs/atom = 373.81 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 : 1713334 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1713334 -404.38734 -404.38734 -33.764353 109.24092 -46.36222 -164.17176 -404.38734 0 1713400 -404.38743 -404.38743 -2.4167277 2.5378909 -4.9035173 -4.8845568 -404.38743 0 1713500 -404.38743 -404.38743 0.076934618 3.5094603 -0.14208574 -3.1365707 -404.38743 0 1713600 -404.38743 -404.38743 0.74345301 0.86254529 1.518462 -0.15064827 -404.38743 0 1713700 -404.38743 -404.38743 -0.18963207 -0.34907243 -0.2043988 -0.015424994 -404.38743 0 1713800 -404.38743 -404.38743 -0.00020024676 0.00019469955 -0.00049090347 -0.00030453634 -404.38743 0 1713900 -404.38743 -404.38743 -1.6472065e-06 -8.2941886e-07 -2.4253149e-06 -1.6868856e-06 -404.38743 0 1714000 -404.38743 -404.38743 6.5470711e-10 3.0224309e-10 1.6866921e-08 -1.5205043e-08 -404.38743 0 1714100 -404.38743 -404.38743 2.779525e-09 -6.4377129e-09 7.6065725e-09 7.1697155e-09 -404.38743 0 1714113 -404.38743 -404.38743 3.0872219e-09 6.3226815e-09 5.3816355e-09 -2.4426511e-09 -404.38743 0 Loop time of 15.8243 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 = -404.387335884 -404.38743411 -404.38743411 Force two-norm initial, final = 0.180566 8.34531e-12 Force max component initial, final = 0.140325 5.40386e-12 Final line search alpha, max atom move = 1 5.40386e-12 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.068 | 14.068 | 14.068 | 0.0 | 88.90 Neigh | 0.27903 | 0.27903 | 0.27903 | 0.0 | 1.76 Comm | 0.41319 | 0.41319 | 0.41319 | 0.0 | 2.61 Output | 0.00037837 | 0.00037837 | 0.00037837 | 0.0 | 0.00 Modify | 0.0017564 | 0.0017564 | 0.0017564 | 0.0 | 0.01 Other | | 1.062 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 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 : 1714113 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1714113 -404.42736 -404.42736 -79.278551 231.69627 -82.349369 -387.18255 -404.42736 0 1714200 -404.42779 -404.42779 4.7896417 5.7847439 5.6354827 2.9486986 -404.42779 0 1714300 -404.42779 -404.42779 1.7864728 0.47061785 3.2096018 1.6791986 -404.42779 0 1714400 -404.42779 -404.42779 0.2791668 -0.090479048 1.455379 -0.52739955 -404.42779 0 1714500 -404.42779 -404.42779 0.89877282 1.6057612 0.69265495 0.39790231 -404.42779 0 1714600 -404.42779 -404.42779 0.48222415 0.99575261 0.31101248 0.13990737 -404.42779 0 1714700 -404.42779 -404.42779 0.0045251174 0.013650469 0.010143222 -0.010218339 -404.42779 0 1714800 -404.42779 -404.42779 -0.0060693021 -0.0086869927 -0.012359273 0.0028383591 -404.42779 0 1714900 -404.42779 -404.42779 -1.4632204e-05 -1.4964951e-05 -1.4495939e-05 -1.4435721e-05 -404.42779 0 1715000 -404.42779 -404.42779 -3.4047356e-09 6.4374015e-09 4.2249154e-10 -1.70741e-08 -404.42779 0 1715075 -404.42779 -404.42779 -3.6758438e-09 -1.0769545e-08 1.0097874e-08 -1.0355861e-08 -404.42779 0 Loop time of 19.7182 on 1 procs for 962 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.427359298 -404.427793066 -404.427793066 Force two-norm initial, final = 0.406221 1.62539e-11 Force max component initial, final = 0.330931 9.20337e-12 Final line search alpha, max atom move = 1 9.20337e-12 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.396 | 17.396 | 17.396 | 0.0 | 88.22 Neigh | 0.52986 | 0.52986 | 0.52986 | 0.0 | 2.69 Comm | 0.4763 | 0.4763 | 0.4763 | 0.0 | 2.42 Output | 0.00042963 | 0.00042963 | 0.00042963 | 0.0 | 0.00 Modify | 0.002202 | 0.002202 | 0.002202 | 0.0 | 0.01 Other | | 1.314 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43380 ave 43380 max 43380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43380 Ave neighs/atom = 373.966 Neighbor list builds = 64 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1715075 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1715075 -404.48756 -404.48756 -111.27589 355.59545 -129.30314 -560.11999 -404.48756 0 1715100 -404.48839 -404.48839 32.423126 47.405089 16.436421 33.427867 -404.48839 0 1715200 -404.48849 -404.48849 17.434411 22.342284 22.463267 7.4976817 -404.48849 0 1715300 -404.4885 -404.4885 1.8084665 1.9063722 2.5412755 0.97775177 -404.4885 0 1715400 -404.4885 -404.4885 -0.83136293 -3.0470167 -0.15639099 0.70931888 -404.4885 0 1715500 -404.4885 -404.4885 -1.0768121 -1.1161481 -1.0341768 -1.0801113 -404.4885 0 1715600 -404.4885 -404.4885 -0.25368179 0.50282249 0.31217262 -1.5760405 -404.4885 0 1715700 -404.4885 -404.4885 0.095886969 0.11341195 0.10148133 0.072767627 -404.4885 0 1715800 -404.4885 -404.4885 0.018876936 0.0018773203 0.021019342 0.033734147 -404.4885 0 1715900 -404.4885 -404.4885 0.0004091953 -0.00081140607 0.00099946522 0.0010395267 -404.4885 0 1715914 -404.4885 -404.4885 -0.0021973639 -0.0045868424 0.0032187325 -0.0052239817 -404.4885 0 Loop time of 17.7342 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 = -404.487557388 -404.488501676 -404.488501676 Force two-norm initial, final = 0.598726 6.624e-06 Force max component initial, final = 0.478709 4.46503e-06 Final line search alpha, max atom move = 1 4.46503e-06 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.39 | 15.39 | 15.39 | 0.0 | 86.78 Neigh | 0.84042 | 0.84042 | 0.84042 | 0.0 | 4.74 Comm | 0.55288 | 0.55288 | 0.55288 | 0.0 | 3.12 Output | 0.00046802 | 0.00046802 | 0.00046802 | 0.0 | 0.00 Modify | 0.0018969 | 0.0018969 | 0.0018969 | 0.0 | 0.01 Other | | 0.9488 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43384 ave 43384 max 43384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43384 Ave neighs/atom = 374 Neighbor list builds = 111 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1715914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1715914 -404.56521 -404.56521 -162.14972 433.35576 -169.64837 -750.15654 -404.56521 0 1716000 -404.56677 -404.56677 20.516076 6.3530074 6.6097327 48.585488 -404.56677 0 1716100 -404.56682 -404.56682 7.5018513 14.274734 -5.8102241 14.041045 -404.56682 0 1716200 -404.56682 -404.56682 -1.1751348 -0.63252451 0.19345126 -3.0863312 -404.56682 0 1716300 -404.56682 -404.56682 0.4575525 -0.35098156 1.7534902 -0.029851125 -404.56682 0 1716400 -404.56682 -404.56682 -0.039962987 -0.074399397 0.036064991 -0.081554554 -404.56682 0 1716458 -404.56682 -404.56682 0.010047976 0.002900188 -0.0044297554 0.031673496 -404.56682 0 Loop time of 11.8691 on 1 procs for 544 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.565210667 -404.566821885 -404.566821885 Force two-norm initial, final = 0.7809 3.53563e-05 Force max component initial, final = 0.64106 2.70697e-05 Final line search alpha, max atom move = 1 2.70697e-05 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8503 | 9.8503 | 9.8503 | 0.0 | 82.99 Neigh | 0.86861 | 0.86861 | 0.86861 | 0.0 | 7.32 Comm | 0.38666 | 0.38666 | 0.38666 | 0.0 | 3.26 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.00 Modify | 0.0012906 | 0.0012906 | 0.0012906 | 0.0 | 0.01 Other | | 0.7619 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43404 ave 43404 max 43404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43404 Ave neighs/atom = 374.172 Neighbor list builds = 114 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1716458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1716458 -404.65629 -404.65629 -173.63065 534.73585 -210.44107 -845.18671 -404.65629 0 1716500 -404.65826 -404.65826 57.82588 36.53298 32.594192 104.35047 -404.65826 0 1716600 -404.65845 -404.65845 13.211041 13.368116 22.040754 4.2242519 -404.65845 0 1716700 -404.65846 -404.65846 -2.8666358 -2.3659362 -2.0299213 -4.20405 -404.65846 0 1716800 -404.65846 -404.65846 0.42075399 -0.21145831 3.1665382 -1.6928179 -404.65846 0 1716900 -404.65846 -404.65846 -0.092436481 0.80647269 0.943163 -2.0269451 -404.65846 0 1717000 -404.65846 -404.65846 0.13619341 1.0338577 0.91194211 -1.5372195 -404.65846 0 1717100 -404.65846 -404.65846 0.18961785 0.4236478 0.40712053 -0.26191478 -404.65846 0 1717200 -404.65846 -404.65846 -0.046498658 -0.047556166 -0.076954416 -0.014985392 -404.65846 0 1717300 -404.65846 -404.65846 0.031886085 0.066402478 0.076267468 -0.047011692 -404.65846 0 1717400 -404.65846 -404.65846 -0.020385869 -0.025329133 -0.030052032 -0.005776442 -404.65846 0 1717500 -404.65846 -404.65846 0.0096319983 0.010451437 0.01123557 0.0072089881 -404.65846 0 1717600 -404.65846 -404.65846 -1.5298559e-08 -6.5730027e-07 -1.0888553e-06 1.7002599e-06 -404.65846 0 1717691 -404.65846 -404.65846 5.4564993e-09 7.3674467e-09 7.4057888e-09 1.5962626e-09 -404.65846 0 Loop time of 25.7926 on 1 procs for 1233 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.656290976 -404.658459121 -404.658459121 Force two-norm initial, final = 0.904025 1.5626e-11 Force max component initial, final = 0.722166 6.3277e-12 Final line search alpha, max atom move = 1 6.3277e-12 Iterations, force evaluations = 1233 2466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.523 | 22.523 | 22.523 | 0.0 | 87.32 Neigh | 1.0415 | 1.0415 | 1.0415 | 0.0 | 4.04 Comm | 0.70881 | 0.70881 | 0.70881 | 0.0 | 2.75 Output | 0.00057769 | 0.00057769 | 0.00057769 | 0.0 | 0.00 Modify | 0.043564 | 0.043564 | 0.043564 | 0.0 | 0.17 Other | | 1.475 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43428 ave 43428 max 43428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43428 Ave neighs/atom = 374.379 Neighbor list builds = 129 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1717691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1717691 -404.7554 -404.7554 -199.77461 583.19491 -252.57267 -929.94607 -404.7554 0 1717700 -404.75688 -404.75688 -43.859736 -272.24395 142.12323 -1.4584838 -404.75688 0 1717800 -404.75797 -404.75797 53.601789 77.677918 44.609348 38.518099 -404.75797 0 1717900 -404.75801 -404.75801 -3.0517345 1.1904743 -4.7148052 -5.6308727 -404.75801 0 1718000 -404.75801 -404.75801 1.2571343 -0.7380747 2.9737432 1.5357343 -404.75801 0 1718100 -404.75801 -404.75801 0.46284832 2.8554315 -1.9780494 0.51116289 -404.75801 0 1718200 -404.75801 -404.75801 0.040343245 -0.043159534 0.28148617 -0.1172969 -404.75801 0 1718300 -404.75801 -404.75801 0.53941058 0.38667481 0.32427484 0.9072821 -404.75801 0 1718340 -404.75801 -404.75801 -0.131525 -0.077765956 -0.23172928 -0.085079775 -404.75801 0 Loop time of 14.0365 on 1 procs for 649 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.755397816 -404.758006761 -404.758006761 Force two-norm initial, final = 0.994825 0.000226462 Force max component initial, final = 0.794465 0.000197974 Final line search alpha, max atom move = 1 0.000197974 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.785 | 11.785 | 11.785 | 0.0 | 83.96 Neigh | 0.95691 | 0.95691 | 0.95691 | 0.0 | 6.82 Comm | 0.47967 | 0.47967 | 0.47967 | 0.0 | 3.42 Output | 0.00036883 | 0.00036883 | 0.00036883 | 0.0 | 0.00 Modify | 0.0014739 | 0.0014739 | 0.0014739 | 0.0 | 0.01 Other | | 0.8135 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43456 ave 43456 max 43456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43456 Ave neighs/atom = 374.621 Neighbor list builds = 106 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1718340 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1718340 -404.85545 -404.85545 -190.88757 607.29754 -268.3557 -911.60456 -404.85545 0 1718400 -404.85794 -404.85794 -65.523769 -96.15182 -63.281088 -37.138398 -404.85794 0 1718500 -404.85805 -404.85805 1.7585307 -5.9614174 -10.229971 21.466981 -404.85805 0 1718600 -404.85805 -404.85805 -2.621459 -2.2359902 -5.084451 -0.54393562 -404.85805 0 1718700 -404.85805 -404.85805 -2.8373459 -1.7313876 -6.5719752 -0.20867492 -404.85805 0 1718800 -404.85805 -404.85805 -0.27149517 0.093948176 -0.12994353 -0.77849015 -404.85805 0 1718900 -404.85805 -404.85805 -0.089960963 -0.037573956 -0.1359379 -0.096371028 -404.85805 0 1719000 -404.85805 -404.85805 0.050433689 0.085779982 0.140076 -0.07455492 -404.85805 0 1719100 -404.85805 -404.85805 7.3119159e-07 2.4329646e-05 -2.741472e-05 5.2786484e-06 -404.85805 0 1719200 -404.85805 -404.85805 4.3476665e-08 3.5560694e-08 2.4254291e-08 7.061501e-08 -404.85805 0 1719300 -404.85805 -404.85805 -5.502913e-09 -6.3170093e-09 -7.684787e-09 -2.5069426e-09 -404.85805 0 1719333 -404.85805 -404.85805 -1.265688e-08 -7.0262533e-09 -1.6809416e-08 -1.4134972e-08 -404.85805 0 Loop time of 20.9954 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 = -404.855450614 -404.858053347 -404.858053347 Force two-norm initial, final = 0.995673 1.98371e-11 Force max component initial, final = 0.77858 1.43567e-11 Final line search alpha, max atom move = 1 1.43567e-11 Iterations, force evaluations = 993 1986 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.391 | 18.391 | 18.391 | 0.0 | 87.59 Neigh | 0.8745 | 0.8745 | 0.8745 | 0.0 | 4.17 Comm | 0.56133 | 0.56133 | 0.56133 | 0.0 | 2.67 Output | 0.00051618 | 0.00051618 | 0.00051618 | 0.0 | 0.00 Modify | 0.043049 | 0.043049 | 0.043049 | 0.0 | 0.21 Other | | 1.125 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43480 ave 43480 max 43480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43480 Ave neighs/atom = 374.828 Neighbor list builds = 114 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1719333 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1719333 -404.94768 -404.94768 -184.55067 557.7755 -271.21037 -840.21713 -404.94768 0 1719400 -404.94985 -404.94985 -17.823293 -21.350519 -12.196283 -19.923076 -404.94985 0 1719500 -404.94991 -404.94991 -0.60398523 -4.2677768 2.2148274 0.24099368 -404.94991 0 1719600 -404.94991 -404.94991 0.84082844 2.6743209 0.2499149 -0.40175052 -404.94991 0 1719700 -404.94991 -404.94991 0.6381806 1.0007847 0.33611809 0.57763905 -404.94991 0 1719800 -404.94991 -404.94991 -0.094788848 -0.20422036 -0.076630269 -0.0035159119 -404.94991 0 1719900 -404.94991 -404.94991 0.018084817 0.016570721 0.01822648 0.019457249 -404.94991 0 1720000 -404.94991 -404.94991 0.00011356042 -0.0005227334 0.00036581832 0.00049759635 -404.94991 0 1720100 -404.94991 -404.94991 1.004108e-05 1.0722292e-05 9.7572342e-06 9.6437125e-06 -404.94991 0 1720200 -404.94991 -404.94991 -2.5476952e-09 -3.3391148e-09 -1.2631006e-09 -3.0408701e-09 -404.94991 0 1720252 -404.94991 -404.94991 3.4749873e-10 8.7617078e-10 4.5205741e-11 1.2111966e-10 -404.94991 0 Loop time of 19.2426 on 1 procs for 919 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.947684539 -404.949913904 -404.949913904 Force two-norm initial, final = 0.921416 2.74983e-12 Force max component initial, final = 0.717487 8.89115e-13 Final line search alpha, max atom move = 1 8.89115e-13 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.706 | 16.706 | 16.706 | 0.0 | 86.82 Neigh | 0.60536 | 0.60536 | 0.60536 | 0.0 | 3.15 Comm | 0.4567 | 0.4567 | 0.4567 | 0.0 | 2.37 Output | 0.00043941 | 0.00043941 | 0.00043941 | 0.0 | 0.00 Modify | 0.002136 | 0.002136 | 0.002136 | 0.0 | 0.01 Other | | 1.472 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43460 ave 43460 max 43460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43460 Ave neighs/atom = 374.655 Neighbor list builds = 71 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1720252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1720252 -405.0223 -405.0223 -144.97272 496.99902 -263.22285 -668.69432 -405.0223 0 1720300 -405.0237 -405.0237 -30.792821 -12.668295 -5.4665926 -74.243575 -405.0237 0 1720400 -405.02377 -405.02377 -0.76157661 0.23091115 3.4776588 -5.9932998 -405.02377 0 1720500 -405.02377 -405.02377 -2.2379734 -0.68641391 0.23841683 -6.265923 -405.02377 0 1720600 -405.02377 -405.02377 2.6237589 -0.58568853 1.2114007 7.2455646 -405.02377 0 1720700 -405.02377 -405.02377 0.96289751 1.065801 1.7694178 0.053473774 -405.02377 0 1720800 -405.02377 -405.02377 0.097262643 0.013262179 0.047848523 0.23067723 -405.02377 0 1720900 -405.02377 -405.02377 -0.12886829 -0.13737796 -0.17457335 -0.074653552 -405.02377 0 1721000 -405.02377 -405.02377 -0.012903078 -0.0058155832 -0.023374809 -0.0095188415 -405.02377 0 1721100 -405.02377 -405.02377 -0.0070877799 -0.0070000016 -0.005463109 -0.008800229 -405.02377 0 1721200 -405.02377 -405.02377 -0.0017290417 -0.0037684378 0.0021049613 -0.0035236485 -405.02377 0 1721300 -405.02377 -405.02377 -0.0003137758 0.0002129859 0.00024533443 -0.0013996477 -405.02377 0 1721400 -405.02377 -405.02377 -8.0600985e-08 -6.4162344e-08 -8.4914596e-08 -9.2726014e-08 -405.02377 0 1721500 -405.02377 -405.02377 5.6559381e-09 -3.0449318e-09 1.1034853e-08 8.9778929e-09 -405.02377 0 1721522 -405.02377 -405.02377 -1.1129712e-08 -5.5043687e-09 -1.1844897e-08 -1.6039871e-08 -405.02377 0 Loop time of 26.5794 on 1 procs for 1270 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.02229877 -405.023774956 -405.023774956 Force two-norm initial, final = 0.769158 1.77892e-11 Force max component initial, final = 0.570932 1.36965e-11 Final line search alpha, max atom move = 1 1.36965e-11 Iterations, force evaluations = 1270 2540 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.516 | 23.516 | 23.516 | 0.0 | 88.48 Neigh | 0.92112 | 0.92112 | 0.92112 | 0.0 | 3.47 Comm | 0.74107 | 0.74107 | 0.74107 | 0.0 | 2.79 Output | 0.00061464 | 0.00061464 | 0.00061464 | 0.0 | 0.00 Modify | 0.0029049 | 0.0029049 | 0.0029049 | 0.0 | 0.01 Other | | 1.397 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43456 ave 43456 max 43456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43456 Ave neighs/atom = 374.621 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 : 1721522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1721522 -405.06984 -405.06984 -92.157147 391.9963 -243.0192 -425.44854 -405.06984 0 1721600 -405.07047 -405.07047 -0.23056875 1.8534007 12.321824 -14.866931 -405.07047 0 1721700 -405.07048 -405.07048 2.6087934 6.9955711 -1.8205077 2.6513166 -405.07048 0 1721800 -405.07048 -405.07048 0.10340698 -0.41725394 1.1971795 -0.46970467 -405.07048 0 1721900 -405.07048 -405.07048 -0.004203208 0.010702572 -0.061214695 0.037902499 -405.07048 0 1722000 -405.07048 -405.07048 -0.020260981 -0.10299023 -0.088439449 0.13064674 -405.07048 0 1722100 -405.07048 -405.07048 0.022239107 0.03587117 0.11635185 -0.085505696 -405.07048 0 1722200 -405.07048 -405.07048 0.03241001 0.030495945 0.010586734 0.056147352 -405.07048 0 1722300 -405.07048 -405.07048 0.0016237601 -0.004962216 0.0033199045 0.0065135918 -405.07048 0 1722400 -405.07048 -405.07048 0.0079575987 0.0057860305 0.0097256845 0.0083610811 -405.07048 0 1722433 -405.07048 -405.07048 -0.0027455396 -0.010828496 0.0012768525 0.0013150251 -405.07048 0 Loop time of 18.8198 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 = -405.069841511 -405.070481284 -405.070481284 Force two-norm initial, final = 0.549152 9.73179e-06 Force max component initial, final = 0.363205 9.24147e-06 Final line search alpha, max atom move = 1 9.24147e-06 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.535 | 16.535 | 16.535 | 0.0 | 87.86 Neigh | 0.50153 | 0.50153 | 0.50153 | 0.0 | 2.66 Comm | 0.44167 | 0.44167 | 0.44167 | 0.0 | 2.35 Output | 0.00042772 | 0.00042772 | 0.00042772 | 0.0 | 0.00 Modify | 0.002115 | 0.002115 | 0.002115 | 0.0 | 0.01 Other | | 1.339 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43420 ave 43420 max 43420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43420 Ave neighs/atom = 374.31 Neighbor list builds = 52 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1722433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1722433 -405.08279 -405.08279 -7.8556763 267.81583 -187.37948 -104.00337 -405.08279 0 1722500 -405.08288 -405.08288 -1.5910695 3.479287 -3.5893122 -4.6631834 -405.08288 0 1722600 -405.08289 -405.08289 2.8285223 4.3591679 2.9262976 1.2001014 -405.08289 0 1722700 -405.08289 -405.08289 1.8600101 3.7618218 3.1641133 -1.345905 -405.08289 0 1722800 -405.08289 -405.08289 -0.49740211 -1.1119563 0.28299526 -0.66324523 -405.08289 0 1722900 -405.08289 -405.08289 0.52530315 0.32858287 0.84058858 0.40673799 -405.08289 0 1723000 -405.08289 -405.08289 -0.17568925 -0.39328139 -0.13378607 -2.8493056e-07 -405.08289 0 1723100 -405.08289 -405.08289 -0.038371264 -0.061169778 -0.044076784 -0.0098672311 -405.08289 0 1723186 -405.08289 -405.08289 0.094224917 0.1197891 0.04915181 0.11373385 -405.08289 0 Loop time of 15.3138 on 1 procs for 753 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.082793938 -405.082887157 -405.082887157 Force two-norm initial, final = 0.295669 0.000149095 Force max component initial, final = 0.228617 0.000102241 Final line search alpha, max atom move = 1 0.000102241 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.638 | 13.638 | 13.638 | 0.0 | 89.06 Neigh | 0.1501 | 0.1501 | 0.1501 | 0.0 | 0.98 Comm | 0.4167 | 0.4167 | 0.4167 | 0.0 | 2.72 Output | 0.00036693 | 0.00036693 | 0.00036693 | 0.0 | 0.00 Modify | 0.0017078 | 0.0017078 | 0.0017078 | 0.0 | 0.01 Other | | 1.106 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43390 ave 43390 max 43390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43390 Ave neighs/atom = 374.052 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 : 1723186 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1723186 -405.05701 -405.05701 60.066649 85.777537 -145.75172 240.17413 -405.05701 0 1723200 -405.05718 -405.05718 -18.99728 -27.912164 0.41612481 -29.495802 -405.05718 0 1723300 -405.05722 -405.05722 0.047725954 0.62165326 0.2598555 -0.7383309 -405.05722 0 1723400 -405.05722 -405.05722 1.7007666 0.98835171 1.052747 3.0612012 -405.05722 0 1723500 -405.05722 -405.05722 -0.18051144 -0.2039919 -0.074128233 -0.26341419 -405.05722 0 1723600 -405.05722 -405.05722 -0.087816438 -0.15412251 -0.052450885 -0.056875918 -405.05722 0 1723700 -405.05722 -405.05722 -0.0050194794 0.0039296255 0.096739323 -0.11572739 -405.05722 0 1723779 -405.05722 -405.05722 0.0033757027 -0.020842443 0.037539582 -0.00657003 -405.05722 0 Loop time of 12.1958 on 1 procs for 593 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.057010125 -405.057216557 -405.057216557 Force two-norm initial, final = 0.26097 4.67186e-05 Force max component initial, final = 0.20502 3.20486e-05 Final line search alpha, max atom move = 1 3.20486e-05 Iterations, force evaluations = 593 1186 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.061 | 11.061 | 11.061 | 0.0 | 90.70 Neigh | 0.21461 | 0.21461 | 0.21461 | 0.0 | 1.76 Comm | 0.22136 | 0.22136 | 0.22136 | 0.0 | 1.82 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.00 Modify | 0.0013325 | 0.0013325 | 0.0013325 | 0.0 | 0.01 Other | | 0.6968 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1723779 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1723779 -404.99328 -404.99328 118.37971 -90.945287 -116.56812 562.65255 -404.99328 0 1723800 -404.99417 -404.99417 23.907636 -69.441472 -10.136357 151.30074 -404.99417 0 1723900 -404.99432 -404.99432 8.9720861 -2.7126573 1.3878179 28.241098 -404.99432 0 1724000 -404.99433 -404.99433 1.7998373 0.30545229 -3.0226377 8.1166973 -404.99433 0 1724100 -404.99434 -404.99434 0.99457977 -1.1855976 1.0190797 3.1502572 -404.99434 0 1724200 -404.99434 -404.99434 -0.040625492 0.31384518 0.067997066 -0.50371872 -404.99434 0 1724300 -404.99434 -404.99434 0.29478036 0.36102542 0.049635912 0.47367975 -404.99434 0 1724400 -404.99434 -404.99434 0.006461314 0.0054796228 0.0092988966 0.0046054227 -404.99434 0 1724500 -404.99434 -404.99434 -0.00051526672 -0.0014103665 -0.00087025122 0.00073481752 -404.99434 0 1724600 -404.99434 -404.99434 2.1179846e-08 1.7819823e-08 7.94864e-09 3.7771076e-08 -404.99434 0 1724683 -404.99434 -404.99434 -1.2990281e-09 3.5715927e-09 4.2929997e-09 -1.1761677e-08 -404.99434 0 Loop time of 19.4806 on 1 procs for 904 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.993281807 -404.994335765 -404.994335765 Force two-norm initial, final = 0.523551 1.46005e-11 Force max component initial, final = 0.480319 1.00396e-11 Final line search alpha, max atom move = 1 1.00396e-11 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.832 | 16.832 | 16.832 | 0.0 | 86.40 Neigh | 1.1315 | 1.1315 | 1.1315 | 0.0 | 5.81 Comm | 0.60905 | 0.60905 | 0.60905 | 0.0 | 3.13 Output | 0.02089 | 0.02089 | 0.02089 | 0.0 | 0.11 Modify | 0.0021012 | 0.0021012 | 0.0021012 | 0.0 | 0.01 Other | | 0.8852 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43398 ave 43398 max 43398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43398 Ave neighs/atom = 374.121 Neighbor list builds = 140 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1724683 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1724683 -404.89704 -404.89704 183.96646 -256.21035 -66.698826 874.80856 -404.89704 0 1724700 -404.89904 -404.89904 -61.447575 -84.125517 97.910252 -198.12746 -404.89904 0 1724800 -404.89938 -404.89938 11.540534 4.4785768 18.458775 11.684251 -404.89938 0 1724900 -404.8994 -404.8994 1.0115671 -1.118263 2.9333814 1.219583 -404.8994 0 1725000 -404.8994 -404.8994 0.37626815 -0.49794288 1.4221443 0.20460304 -404.8994 0 1725100 -404.8994 -404.8994 0.036302984 0.43639934 0.41769352 -0.74518391 -404.8994 0 1725200 -404.8994 -404.8994 0.04320352 0.14052261 -0.02596224 0.015050195 -404.8994 0 1725300 -404.8994 -404.8994 0.0020501441 0.001428286 0.0024821589 0.0022399874 -404.8994 0 1725400 -404.8994 -404.8994 -0.000124424 -0.00011968869 -0.00012425531 -0.00012932802 -404.8994 0 1725500 -404.8994 -404.8994 7.154528e-09 -6.0651971e-08 3.2338294e-08 4.9777261e-08 -404.8994 0 1725571 -404.8994 -404.8994 -3.9234883e-08 -1.8220841e-08 -5.7940985e-08 -4.1542824e-08 -404.8994 0 Loop time of 18.7904 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 = -404.897036781 -404.899397394 -404.899397394 Force two-norm initial, final = 0.81981 6.35198e-11 Force max component initial, final = 0.746869 4.94741e-11 Final line search alpha, max atom move = 1 4.94741e-11 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.844 | 15.844 | 15.844 | 0.0 | 84.32 Neigh | 1.014 | 1.014 | 1.014 | 0.0 | 5.40 Comm | 0.67011 | 0.67011 | 0.67011 | 0.0 | 3.57 Output | 0.00043726 | 0.00043726 | 0.00043726 | 0.0 | 0.00 Modify | 0.022529 | 0.022529 | 0.022529 | 0.0 | 0.12 Other | | 1.239 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43406 ave 43406 max 43406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43406 Ave neighs/atom = 374.19 Neighbor list builds = 106 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1725571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1725571 -404.7772 -404.7772 227.84438 -404.3739 -25.726106 1113.6331 -404.7772 0 1725600 -404.78057 -404.78057 68.791918 61.875264 90.770431 53.730059 -404.78057 0 1725700 -404.78086 -404.78086 28.651174 42.692556 44.908837 -1.647871 -404.78086 0 1725800 -404.78089 -404.78089 3.208196 5.2198401 2.347239 2.0575089 -404.78089 0 1725900 -404.78089 -404.78089 2.9037765 -0.81893166 1.9793629 7.5508983 -404.78089 0 1726000 -404.78089 -404.78089 -0.01242639 0.060233715 0.50993438 -0.60744726 -404.78089 0 1726100 -404.78089 -404.78089 0.055000948 -0.12625363 0.21343918 0.07781729 -404.78089 0 1726200 -404.78089 -404.78089 0.0059038039 0.0022728707 0.0083759434 0.0070625976 -404.78089 0 1726300 -404.78089 -404.78089 -0.0020034861 0.0023692316 0.0015584948 -0.0099381847 -404.78089 0 1726400 -404.78089 -404.78089 2.7906266e-08 9.693918e-08 -1.9909766e-08 6.6893837e-09 -404.78089 0 1726498 -404.78089 -404.78089 -1.2295794e-09 -1.3071509e-09 -1.8575262e-09 -5.2406103e-10 -404.78089 0 Loop time of 19.9606 on 1 procs for 927 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.777204951 -404.780893927 -404.780893927 Force two-norm initial, final = 1.06023 3.56959e-12 Force max component initial, final = 0.950914 1.58632e-12 Final line search alpha, max atom move = 1 1.58632e-12 Iterations, force evaluations = 927 1854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.237 | 17.237 | 17.237 | 0.0 | 86.35 Neigh | 1.2163 | 1.2163 | 1.2163 | 0.0 | 6.09 Comm | 0.49307 | 0.49307 | 0.49307 | 0.0 | 2.47 Output | 0.020873 | 0.020873 | 0.020873 | 0.0 | 0.10 Modify | 0.022462 | 0.022462 | 0.022462 | 0.0 | 0.11 Other | | 0.9711 | | | 4.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43399 ave 43399 max 43399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43399 Ave neighs/atom = 374.129 Neighbor list builds = 146 Dangerous builds = 93 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1726498 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1726498 -404.64353 -404.64353 254.79107 -517.46464 3.4429585 1278.3949 -404.64353 0 1726500 -404.64405 -404.64405 374.25358 485.16866 387.16863 250.42345 -404.64405 0 1726600 -404.64819 -404.64819 -25.357276 -16.831327 -24.517078 -34.723423 -404.64819 0 1726700 -404.64821 -404.64821 5.148552 7.5504415 4.3848755 3.5103389 -404.64821 0 1726800 -404.64821 -404.64821 4.2113294 5.6294981 3.4736808 3.5308095 -404.64821 0 1726900 -404.64821 -404.64821 0.17534594 -0.40276455 0.66759715 0.26120524 -404.64821 0 1727000 -404.64821 -404.64821 -0.12613321 1.2547037 -0.54825824 -1.084845 -404.64821 0 1727100 -404.64821 -404.64821 -0.010188727 -0.0077269796 0.015781922 -0.038621124 -404.64821 0 1727156 -404.64821 -404.64821 -0.0043569372 -0.0028580718 -0.010704524 0.00049178431 -404.64821 0 Loop time of 14.1868 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 = -404.643527727 -404.648212122 -404.648212122 Force two-norm initial, final = 1.23072 1.84788e-05 Force max component initial, final = 1.0918 9.14335e-06 Final line search alpha, max atom move = 1 9.14335e-06 Iterations, force evaluations = 658 1316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.034 | 12.034 | 12.034 | 0.0 | 84.83 Neigh | 1.0279 | 1.0279 | 1.0279 | 0.0 | 7.25 Comm | 0.31284 | 0.31284 | 0.31284 | 0.0 | 2.21 Output | 0.0003407 | 0.0003407 | 0.0003407 | 0.0 | 0.00 Modify | 0.0014868 | 0.0014868 | 0.0014868 | 0.0 | 0.01 Other | | 0.8101 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43387 ave 43387 max 43387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43387 Ave neighs/atom = 374.026 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 : 1727156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1727156 -404.50592 -404.50592 259.64088 -568.78698 24.686031 1323.0236 -404.50592 0 1727200 -404.51074 -404.51074 19.555586 14.294621 26.54375 17.828385 -404.51074 0 1727300 -404.51087 -404.51087 -0.76074633 -1.3580849 5.2533355 -6.1774896 -404.51087 0 1727400 -404.51087 -404.51087 -4.9414765 -5.6902329 0.57031584 -9.7045126 -404.51087 0 1727500 -404.51087 -404.51087 -0.46330417 0.21642563 -1.4337189 -0.17261921 -404.51087 0 1727600 -404.51087 -404.51087 1.0489211 0.84766425 1.1736635 1.1254357 -404.51087 0 1727700 -404.51087 -404.51087 -1.8983547 -1.140113 -1.6513564 -2.9035949 -404.51087 0 1727800 -404.51087 -404.51087 -0.31724771 0.059065861 -0.019521973 -0.99128703 -404.51087 0 1727885 -404.51087 -404.51087 0.025353267 0.0092894186 -0.0090467607 0.075817144 -404.51087 0 Loop time of 15.3106 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 = -404.50591856 -404.510872455 -404.510872455 Force two-norm initial, final = 1.28514 0.00011942 Force max component initial, final = 1.13016 6.47533e-05 Final line search alpha, max atom move = 1 6.47533e-05 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.547 | 13.547 | 13.547 | 0.0 | 88.48 Neigh | 0.60403 | 0.60403 | 0.60403 | 0.0 | 3.95 Comm | 0.27821 | 0.27821 | 0.27821 | 0.0 | 1.82 Output | 0.00035787 | 0.00035787 | 0.00035787 | 0.0 | 0.00 Modify | 0.0016978 | 0.0016978 | 0.0016978 | 0.0 | 0.01 Other | | 0.8795 | | | 5.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43342 ave 43342 max 43342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43342 Ave neighs/atom = 373.638 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1727885 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1727885 -404.37238 -404.37238 266.86744 -581.04032 47.491019 1334.1516 -404.37238 0 1727900 -404.37651 -404.37651 -0.64486747 2.1907386 23.451705 -27.577046 -404.37651 0 1728000 -404.37713 -404.37713 30.976209 39.197273 8.9815062 44.749847 -404.37713 0 1728100 -404.37715 -404.37715 1.2978322 -3.5385241 3.6436424 3.7883782 -404.37715 0 1728200 -404.37715 -404.37715 2.4983058 0.96150098 4.6507736 1.8826428 -404.37715 0 1728300 -404.37715 -404.37715 -2.1642485 -3.2039331 -2.689712 -0.59910034 -404.37715 0 1728400 -404.37715 -404.37715 -1.2653966 -0.10931219 -0.99804087 -2.6888366 -404.37715 0 1728500 -404.37715 -404.37715 0.060159262 -0.12524675 -0.29846676 0.6041913 -404.37715 0 1728600 -404.37715 -404.37715 -0.19070253 0.15285293 0.5395136 -1.2644741 -404.37715 0 1728700 -404.37715 -404.37715 0.057462218 -0.045279297 0.03275876 0.18490719 -404.37715 0 1728800 -404.37715 -404.37715 -0.076246532 -0.1184424 -0.1194841 0.0091868981 -404.37715 0 1728881 -404.37715 -404.37715 0.0072476765 0.04495566 0.042782802 -0.065995432 -404.37715 0 Loop time of 20.8706 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 = -404.372378262 -404.377147286 -404.377147286 Force two-norm initial, final = 1.29606 7.76149e-05 Force max component initial, final = 1.13993 5.63781e-05 Final line search alpha, max atom move = 1 5.63781e-05 Iterations, force evaluations = 996 1992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.11 | 18.11 | 18.11 | 0.0 | 86.77 Neigh | 0.7161 | 0.7161 | 0.7161 | 0.0 | 3.43 Comm | 0.51065 | 0.51065 | 0.51065 | 0.0 | 2.45 Output | 0.00051475 | 0.00051475 | 0.00051475 | 0.0 | 0.00 Modify | 0.0022659 | 0.0022659 | 0.0022659 | 0.0 | 0.01 Other | | 1.531 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 Neighbor list builds = 94 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1728881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1728881 -404.24955 -404.24955 248.5283 -548.70975 60.916087 1233.3786 -404.24955 0 1728900 -404.25315 -404.25315 -63.874372 204.15753 -106.40382 -289.37682 -404.25315 0 1729000 -404.25358 -404.25358 -0.98388338 -3.9560042 -2.8019431 3.8062972 -404.25358 0 1729100 -404.25359 -404.25359 1.6089156 -0.46159134 0.70792591 4.5804124 -404.25359 0 1729200 -404.25359 -404.25359 0.17267638 0.40565305 0.20456005 -0.092183948 -404.25359 0 1729300 -404.25359 -404.25359 -0.059765468 -0.5097112 0.18282802 0.14758678 -404.25359 0 1729400 -404.25359 -404.25359 0.0040214285 -0.36185242 0.13832875 0.23558796 -404.25359 0 1729500 -404.25359 -404.25359 0.005037769 -0.23419387 0.12523181 0.12407537 -404.25359 0 1729597 -404.25359 -404.25359 -0.045963387 -0.059014758 -0.059085337 -0.019790065 -404.25359 0 Loop time of 15.28 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 = -404.249545523 -404.253586174 -404.253586174 Force two-norm initial, final = 1.20276 7.43558e-05 Force max component initial, final = 1.05408 5.05031e-05 Final line search alpha, max atom move = 1 5.05031e-05 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.403 | 13.403 | 13.403 | 0.0 | 87.72 Neigh | 0.63955 | 0.63955 | 0.63955 | 0.0 | 4.19 Comm | 0.39847 | 0.39847 | 0.39847 | 0.0 | 2.61 Output | 0.00034952 | 0.00034952 | 0.00034952 | 0.0 | 0.00 Modify | 0.018009 | 0.018009 | 0.018009 | 0.0 | 0.12 Other | | 0.8204 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 Neighbor list builds = 90 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1729597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1729597 -404.14243 -404.14243 218.84194 -488.72385 59.545688 1085.704 -404.14243 0 1729600 -404.14343 -404.14343 -146.3701 962.3333 -986.49081 -414.9528 -404.14343 0 1729700 -404.14548 -404.14548 -36.907545 -48.312738 -1.548838 -60.86106 -404.14548 0 1729800 -404.14551 -404.14551 3.6587823 1.4102315 6.8831572 2.6829583 -404.14551 0 1729900 -404.14551 -404.14551 -1.9798651 -0.67924807 -1.5619284 -3.6984189 -404.14551 0 1730000 -404.14551 -404.14551 -0.65535731 -1.1199658 0.47685257 -1.3229587 -404.14551 0 1730100 -404.14551 -404.14551 -7.9916723 -9.9798326 -8.5606014 -5.4345829 -404.14551 0 1730200 -404.14551 -404.14551 -0.32525175 0.13261034 -0.49427047 -0.61409512 -404.14551 0 1730300 -404.14551 -404.14551 0.086899347 0.15372523 0.074085241 0.032887571 -404.14551 0 1730400 -404.14551 -404.14551 0.084936714 0.054579635 -0.0039841839 0.20421469 -404.14551 0 1730500 -404.14551 -404.14551 0.061024672 0.11626435 0.004071251 0.062738415 -404.14551 0 1730527 -404.14551 -404.14551 0.10918356 0.13830682 0.067964932 0.12127892 -404.14551 0 Loop time of 19.781 on 1 procs for 930 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.142428714 -404.14551469 -404.14551469 Force two-norm initial, final = 1.06051 0.000168283 Force max component initial, final = 0.928091 0.000118281 Final line search alpha, max atom move = 1 0.000118281 Iterations, force evaluations = 930 1860 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.25 | 17.25 | 17.25 | 0.0 | 87.20 Neigh | 0.9375 | 0.9375 | 0.9375 | 0.0 | 4.74 Comm | 0.41505 | 0.41505 | 0.41505 | 0.0 | 2.10 Output | 0.00046778 | 0.00046778 | 0.00046778 | 0.0 | 0.00 Modify | 0.0021422 | 0.0021422 | 0.0021422 | 0.0 | 0.01 Other | | 1.176 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43218 ave 43218 max 43218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43218 Ave neighs/atom = 372.569 Neighbor list builds = 128 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1730527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1730527 -404.05478 -404.05478 180.89869 -404.80897 49.7403 897.76474 -404.05478 0 1730600 -404.05682 -404.05682 -4.1129147 -13.141582 7.0004641 -6.1976256 -404.05682 0 1730700 -404.05686 -404.05686 -6.6102578 -5.1725887 -1.8512915 -12.806893 -404.05686 0 1730800 -404.05686 -404.05686 0.72661074 3.1096258 0.043115074 -0.9729086 -404.05686 0 1730900 -404.05686 -404.05686 -1.2813115 -1.084537 -0.94545419 -1.8139432 -404.05686 0 1731000 -404.05686 -404.05686 0.31243416 0.12645574 0.050391135 0.76045561 -404.05686 0 1731100 -404.05686 -404.05686 0.29472373 0.12695605 0.026283026 0.73093211 -404.05686 0 1731200 -404.05686 -404.05686 0.15493781 0.032417178 -0.0071590649 0.43955533 -404.05686 0 1731300 -404.05686 -404.05686 0.0015823609 0.0015512889 0.0016720668 0.0015237271 -404.05686 0 1731400 -404.05686 -404.05686 2.5543459e-07 -4.7566984e-08 4.2241334e-07 3.9145743e-07 -404.05686 0 1731500 -404.05686 -404.05686 -8.8382278e-08 -7.4705277e-08 -1.4889399e-07 -4.1547569e-08 -404.05686 0 1731600 -404.05686 -404.05686 -1.6158625e-09 -3.4333807e-09 -1.2382859e-09 -1.7592107e-10 -404.05686 0 1731649 -404.05686 -404.05686 -1.4788127e-09 -2.8048886e-09 7.0766263e-10 -2.3392123e-09 -404.05686 0 Loop time of 23.1716 on 1 procs for 1122 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.054776588 -404.056856428 -404.056856428 Force two-norm initial, final = 0.87669 4.10441e-12 Force max component initial, final = 0.767614 2.39905e-12 Final line search alpha, max atom move = 1 2.39905e-12 Iterations, force evaluations = 1122 2244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.476 | 20.476 | 20.476 | 0.0 | 88.37 Neigh | 0.57948 | 0.57948 | 0.57948 | 0.0 | 2.50 Comm | 0.53531 | 0.53531 | 0.53531 | 0.0 | 2.31 Output | 0.00054002 | 0.00054002 | 0.00054002 | 0.0 | 0.00 Modify | 0.0025256 | 0.0025256 | 0.0025256 | 0.0 | 0.01 Other | | 1.578 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43222 ave 43222 max 43222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43222 Ave neighs/atom = 372.603 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 : 1731649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1731649 -403.98934 -403.98934 136.1667 -304.86545 38.81506 674.55049 -403.98934 0 1731700 -403.99048 -403.99048 -5.7000297 -3.8834356 -6.7189371 -6.4977163 -403.99048 0 1731800 -403.99051 -403.99051 3.0380788 4.4561992 2.8495777 1.8084594 -403.99051 0 1731900 -403.99051 -403.99051 0.28335067 2.5296964 -0.24322994 -1.4364144 -403.99051 0 1732000 -403.99051 -403.99051 0.10208046 0.093793344 0.10919117 0.10325687 -403.99051 0 1732100 -403.99051 -403.99051 0.007528749 0.020681934 0.045870913 -0.043966601 -403.99051 0 1732200 -403.99051 -403.99051 -0.0037852719 0.014774566 0.02903109 -0.055161472 -403.99051 0 1732300 -403.99051 -403.99051 -0.0077758392 0.0051601009 0.0048555258 -0.033343144 -403.99051 0 1732400 -403.99051 -403.99051 0.00017846094 -0.00068480335 -0.00012387516 0.0013440613 -403.99051 0 1732450 -403.99051 -403.99051 -1.0136828e-06 -1.2072092e-07 -2.1919792e-06 -7.2834836e-07 -403.99051 0 Loop time of 16.6573 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 = -403.989335811 -403.990509887 -403.990509887 Force two-norm initial, final = 0.658892 1.33639e-08 Force max component initial, final = 0.576859 3.5958e-09 Final line search alpha, max atom move = 1 3.5958e-09 Iterations, force evaluations = 801 1602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.39 | 14.39 | 14.39 | 0.0 | 86.39 Neigh | 0.65883 | 0.65883 | 0.65883 | 0.0 | 3.96 Comm | 0.5291 | 0.5291 | 0.5291 | 0.0 | 3.18 Output | 0.00041199 | 0.00041199 | 0.00041199 | 0.0 | 0.00 Modify | 0.022126 | 0.022126 | 0.022126 | 0.0 | 0.13 Other | | 1.057 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 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 : 1732450 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1732450 -403.94768 -403.94768 88.193356 -193.89627 25.58207 432.89426 -403.94768 0 1732500 -403.94815 -403.94815 3.9319698 -3.4417782 16.147256 -0.90956872 -403.94815 0 1732600 -403.94817 -403.94817 2.9648765 1.7419426 2.7921051 4.3605819 -403.94817 0 1732700 -403.94817 -403.94817 0.25259704 -1.7544568 1.3675666 1.1446813 -403.94817 0 1732800 -403.94817 -403.94817 0.075802082 0.032489459 0.1590223 0.035894484 -403.94817 0 1732900 -403.94817 -403.94817 -0.13041393 -0.084707015 -0.14877092 -0.15776386 -403.94817 0 1732925 -403.94817 -403.94817 -0.0051755693 -0.092555123 -0.0075543393 0.084582755 -403.94817 0 Loop time of 9.97247 on 1 procs for 475 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.947683169 -403.948168096 -403.948168096 Force two-norm initial, final = 0.422176 0.000115976 Force max component initial, final = 0.37025 7.91738e-05 Final line search alpha, max atom move = 1 7.91738e-05 Iterations, force evaluations = 475 950 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6125 | 8.6125 | 8.6125 | 0.0 | 86.36 Neigh | 0.38157 | 0.38157 | 0.38157 | 0.0 | 3.83 Comm | 0.25993 | 0.25993 | 0.25993 | 0.0 | 2.61 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.00 Modify | 0.0010707 | 0.0010707 | 0.0010707 | 0.0 | 0.01 Other | | 0.7171 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 Neighbor list builds = 51 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1732925 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1732925 -403.93085 -403.93085 47.153631 -68.162179 15.060027 194.56305 -403.93085 0 1733000 -403.93094 -403.93094 2.3357395 4.5708806 5.1912212 -2.7548833 -403.93094 0 1733100 -403.93094 -403.93094 0.74780985 1.7285324 1.7901072 -1.2752101 -403.93094 0 1733200 -403.93094 -403.93094 -0.32617879 0.032058722 -0.56517948 -0.44541561 -403.93094 0 1733300 -403.93094 -403.93094 0.050984614 0.1290543 -0.13148144 0.15538098 -403.93094 0 1733400 -403.93094 -403.93094 -0.043813028 -0.05321276 -0.034113015 -0.044113308 -403.93094 0 1733482 -403.93094 -403.93094 -0.01565881 -0.011615853 -0.019453128 -0.015907448 -403.93094 0 Loop time of 11.4139 on 1 procs for 557 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.930850331 -403.930944449 -403.930944449 Force two-norm initial, final = 0.183749 2.58469e-05 Force max component initial, final = 0.166422 1.664e-05 Final line search alpha, max atom move = 1 1.664e-05 Iterations, force evaluations = 557 1114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.122 | 10.122 | 10.122 | 0.0 | 88.68 Neigh | 0.23483 | 0.23483 | 0.23483 | 0.0 | 2.06 Comm | 0.3662 | 0.3662 | 0.3662 | 0.0 | 3.21 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.00 Modify | 0.0012386 | 0.0012386 | 0.0012386 | 0.0 | 0.01 Other | | 0.6897 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 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 : 1733482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1733482 -403.93905 -403.93905 3.2176979 55.886537 3.9805565 -50.214 -403.93905 0 1733500 -403.93908 -403.93908 4.2405999 2.7495407 -0.76066994 10.732929 -403.93908 0 1733600 -403.93908 -403.93908 1.758477 2.4875908 0.68587432 2.1019658 -403.93908 0 1733700 -403.93908 -403.93908 -2.4117013 -2.2614416 -4.002817 -0.97084527 -403.93908 0 1733800 -403.93908 -403.93908 1.0612829 1.194752 1.1337185 0.85537813 -403.93908 0 1733900 -403.93908 -403.93908 -0.035508888 -0.30168599 -0.18100966 0.37616898 -403.93908 0 1734000 -403.93908 -403.93908 -0.088123949 -0.15126987 -0.14360538 0.030503399 -403.93908 0 1734100 -403.93908 -403.93908 -0.0088346535 -0.014850825 -0.0098163652 -0.0018367704 -403.93908 0 1734200 -403.93908 -403.93908 7.7847928e-06 1.9950386e-05 1.8567362e-05 -1.5163369e-05 -403.93908 0 1734300 -403.93908 -403.93908 -7.7213284e-08 -3.2997722e-08 1.3768701e-08 -2.1241083e-07 -403.93908 0 1734336 -403.93908 -403.93908 -1.0962586e-09 8.6053313e-09 -1.881644e-09 -1.0012463e-08 -403.93908 0 Loop time of 17.1984 on 1 procs for 854 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.93905214 -403.939084685 -403.939084685 Force two-norm initial, final = 0.0707242 1.61318e-11 Force max component initial, final = 0.0478053 8.56477e-12 Final line search alpha, max atom move = 1 8.56477e-12 Iterations, force evaluations = 854 1708 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.768 | 15.768 | 15.768 | 0.0 | 91.69 Neigh | 0.11463 | 0.11463 | 0.11463 | 0.0 | 0.67 Comm | 0.52876 | 0.52876 | 0.52876 | 0.0 | 3.07 Output | 0.00048208 | 0.00048208 | 0.00048208 | 0.0 | 0.00 Modify | 0.0019195 | 0.0019195 | 0.0019195 | 0.0 | 0.01 Other | | 0.7842 | | | 4.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43308 ave 43308 max 43308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43308 Ave neighs/atom = 373.345 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 : 1734336 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1734336 -403.97228 -403.97228 -61.999168 155.67214 -19.034582 -322.63506 -403.97228 0 1734400 -403.97256 -403.97256 6.3665806 6.4885671 -0.19877489 12.80995 -403.97256 0 1734500 -403.97257 -403.97257 -8.0693168 -5.9304419 -13.328987 -4.9485216 -403.97257 0 1734600 -403.97257 -403.97257 -1.9693734 -1.6316648 0.66126611 -4.9377215 -403.97257 0 1734700 -403.97257 -403.97257 0.43857666 0.55601366 -1.6413012 2.4010176 -403.97257 0 1734800 -403.97257 -403.97257 0.21771511 -0.22655579 0.9300223 -0.050321174 -403.97257 0 1734900 -403.97257 -403.97257 -0.023112151 0.017385166 -0.11209944 0.025377816 -403.97257 0 1735000 -403.97257 -403.97257 -0.031264223 -0.10192996 -0.0030086883 0.011145981 -403.97257 0 1735100 -403.97257 -403.97257 -1.4688826e-05 -4.3617275e-05 -4.9085932e-05 4.8636728e-05 -403.97257 0 1735200 -403.97257 -403.97257 1.3918493e-07 -2.4046968e-07 9.9471247e-07 -3.36688e-07 -403.97257 0 1735298 -403.97257 -403.97257 1.6326971e-08 3.2120226e-08 2.4030065e-08 -7.1693785e-09 -403.97257 0 Loop time of 19.7294 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 = -403.972277128 -403.972574476 -403.972574476 Force two-norm initial, final = 0.319916 3.53789e-11 Force max component initial, final = 0.275982 2.74723e-11 Final line search alpha, max atom move = 1 2.74723e-11 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.449 | 17.449 | 17.449 | 0.0 | 88.44 Neigh | 0.59859 | 0.59859 | 0.59859 | 0.0 | 3.03 Comm | 0.42697 | 0.42697 | 0.42697 | 0.0 | 2.16 Output | 0.00041676 | 0.00041676 | 0.00041676 | 0.0 | 0.00 Modify | 0.0022078 | 0.0022078 | 0.0022078 | 0.0 | 0.01 Other | | 1.252 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43324 ave 43324 max 43324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43324 Ave neighs/atom = 373.483 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1735298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1735298 -404.02969 -404.02969 -115.46917 258.60474 -28.977565 -576.03468 -404.02969 0 1735300 -404.02981 -404.02981 -83.747891 -209.0813 -142.38054 100.21817 -404.02981 0 1735400 -404.03056 -404.03056 -3.3549048 9.3516462 -6.7206791 -12.695681 -404.03056 0 1735500 -404.03057 -404.03057 0.78145855 5.1265121 -4.4563015 1.674165 -404.03057 0 1735600 -404.03058 -404.03058 -2.770894 -3.3571224 -3.675061 -1.2804988 -404.03058 0 1735700 -404.03058 -404.03058 0.25893129 0.74466929 -0.21230231 0.24442691 -404.03058 0 1735800 -404.03058 -404.03058 -0.005656695 0.033199975 0.0026453052 -0.052815365 -404.03058 0 1735900 -404.03058 -404.03058 0.030971171 -0.016132824 0.039640734 0.069405603 -404.03058 0 1736000 -404.03058 -404.03058 0.0044914158 0.0018929817 0.0040724305 0.0075088351 -404.03058 0 1736100 -404.03058 -404.03058 2.3452706e-05 7.0055445e-05 -0.00026739886 0.00026770153 -404.03058 0 1736200 -404.03058 -404.03058 1.5143998e-07 1.5434301e-06 1.6521643e-06 -2.7412745e-06 -404.03058 0 1736292 -404.03058 -404.03058 1.5226324e-09 -2.6337519e-09 -5.7116432e-09 1.2913292e-08 -404.03058 0 Loop time of 20.746 on 1 procs for 994 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.029694018 -404.030576505 -404.030576505 Force two-norm initial, final = 0.561922 2.08515e-11 Force max component initial, final = 0.492709 1.10459e-11 Final line search alpha, max atom move = 1 1.10459e-11 Iterations, force evaluations = 994 1988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.347 | 18.347 | 18.347 | 0.0 | 88.44 Neigh | 0.86446 | 0.86446 | 0.86446 | 0.0 | 4.17 Comm | 0.50356 | 0.50356 | 0.50356 | 0.0 | 2.43 Output | 0.00048709 | 0.00048709 | 0.00048709 | 0.0 | 0.00 Modify | 0.0022225 | 0.0022225 | 0.0022225 | 0.0 | 0.01 Other | | 1.028 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43324 ave 43324 max 43324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43324 Ave neighs/atom = 373.483 Neighbor list builds = 102 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1736292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1736292 -404.10984 -404.10984 -152.64433 376.17392 -46.269695 -787.83722 -404.10984 0 1736300 -404.11101 -404.11101 -60.582865 -102.87757 27.259207 -106.13023 -404.11101 0 1736400 -404.11151 -404.11151 -5.4902531 -6.9235134 -3.745544 -5.8017019 -404.11151 0 1736500 -404.11152 -404.11152 4.0028708 -7.1530327 6.7681132 12.393532 -404.11152 0 1736600 -404.11153 -404.11153 -0.55880232 -0.22258951 -4.1376594 2.6838419 -404.11153 0 1736700 -404.11153 -404.11153 -0.045429255 1.1988437 0.091959502 -1.427091 -404.11153 0 1736800 -404.11153 -404.11153 0.007310027 -0.61550255 0.46191114 0.17552149 -404.11153 0 1736900 -404.11153 -404.11153 0.080524597 0.4474829 -0.69973391 0.4938248 -404.11153 0 1737000 -404.11153 -404.11153 -0.098358487 -0.057561808 -0.064092305 -0.17342135 -404.11153 0 1737100 -404.11153 -404.11153 -0.050785416 0.0339094 0.017403798 -0.20366945 -404.11153 0 1737200 -404.11153 -404.11153 1.6405571 -0.17813906 0.90396714 4.1958432 -404.11153 0 1737300 -404.11153 -404.11153 -2.8256349 -5.5046439 -2.9007092 -0.071551454 -404.11153 0 1737400 -404.11153 -404.11153 -1.1511291 -0.12809256 -1.7943939 -1.5309009 -404.11153 0 1737500 -404.11153 -404.11153 0.0035283698 0.013094222 0.042658075 -0.045167188 -404.11153 0 1737600 -404.11153 -404.11153 0.1792244 0.2921359 0.32302866 -0.077491359 -404.11153 0 1737700 -404.11153 -404.11153 4.3417086e-06 3.0908186e-06 5.8247544e-06 4.1095528e-06 -404.11153 0 1737736 -404.11153 -404.11153 -7.7895158e-07 -9.2567923e-07 -7.0519531e-07 -7.0598019e-07 -404.11153 0 Loop time of 30.1598 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 = -404.10983748 -404.111527833 -404.111527833 Force two-norm initial, final = 0.776893 1.57752e-08 Force max component initial, final = 0.673798 3.46404e-09 Final line search alpha, max atom move = 1 3.46404e-09 Iterations, force evaluations = 1444 2887 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.386 | 26.386 | 26.386 | 0.0 | 87.49 Neigh | 1.1417 | 1.1417 | 1.1417 | 0.0 | 3.79 Comm | 0.77328 | 0.77328 | 0.77328 | 0.0 | 2.56 Output | 0.00071311 | 0.00071311 | 0.00071311 | 0.0 | 0.00 Modify | 0.023689 | 0.023689 | 0.023689 | 0.0 | 0.08 Other | | 1.834 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43304 ave 43304 max 43304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43304 Ave neighs/atom = 373.31 Neighbor list builds = 154 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1737736 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1737736 -404.21058 -404.21058 -209.62841 419.61742 -49.571824 -998.93083 -404.21058 0 1737800 -404.21319 -404.21319 -20.23969 -9.5979693 -35.705029 -15.41607 -404.21319 0 1737900 -404.21328 -404.21328 -4.4316883 -2.1274716 -3.5184826 -7.6491106 -404.21328 0 1738000 -404.21328 -404.21328 7.8319737 1.6016464 9.7812747 12.113 -404.21328 0 1738100 -404.21328 -404.21328 -0.081675809 -0.16206976 0.1726071 -0.25556477 -404.21328 0 1738200 -404.21328 -404.21328 1.3064603 0.84158752 2.3186129 0.75918054 -404.21328 0 1738300 -404.21328 -404.21328 0.25914602 0.33358013 0.43162669 0.012231234 -404.21328 0 1738400 -404.21328 -404.21328 0.21056357 0.28947779 0.25857952 0.083633416 -404.21328 0 1738500 -404.21328 -404.21328 0.12769588 0.15137064 0.15158263 0.080134367 -404.21328 0 1738600 -404.21328 -404.21328 0.13259551 0.16851094 0.16882717 0.060448413 -404.21328 0 1738641 -404.21328 -404.21328 0.02945458 0.0014341472 0.0012793113 0.085650281 -404.21328 0 Loop time of 18.9402 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 = -404.210582696 -404.21328078 -404.21328078 Force two-norm initial, final = 0.964057 7.56291e-05 Force max component initial, final = 0.854208 7.32484e-05 Final line search alpha, max atom move = 1 7.32484e-05 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.884 | 16.884 | 16.884 | 0.0 | 89.14 Neigh | 0.66018 | 0.66018 | 0.66018 | 0.0 | 3.49 Comm | 0.42681 | 0.42681 | 0.42681 | 0.0 | 2.25 Output | 0.00045371 | 0.00045371 | 0.00045371 | 0.0 | 0.00 Modify | 0.0020807 | 0.0020807 | 0.0020807 | 0.0 | 0.01 Other | | 0.9671 | | | 5.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43324 ave 43324 max 43324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43324 Ave neighs/atom = 373.483 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 : 1738641 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1738641 -404.32865 -404.32865 -249.70862 474.73214 -67.916308 -1155.9417 -404.32865 0 1738700 -404.33223 -404.33223 -40.632659 -98.060769 1.2223192 -25.059528 -404.33223 0 1738800 -404.33229 -404.33229 -2.1109233 -3.422677 7.7245542 -10.634647 -404.33229 0 1738900 -404.33229 -404.33229 -0.62126012 -0.58209459 -2.6144512 1.3327655 -404.33229 0 1739000 -404.33229 -404.33229 -0.53172619 -1.0040753 0.027787212 -0.61889042 -404.33229 0 1739100 -404.33229 -404.33229 0.10187354 -0.43431612 0.22412172 0.51581502 -404.33229 0 1739200 -404.33229 -404.33229 -0.016586874 0.011081741 0.2052875 -0.26612986 -404.33229 0 1739300 -404.33229 -404.33229 0.066429081 0.088193765 0.087636318 0.02345716 -404.33229 0 1739400 -404.33229 -404.33229 0.042252018 -0.020635602 -0.022140977 0.16953263 -404.33229 0 1739500 -404.33229 -404.33229 0.013183134 -0.00037145932 -0.00070072529 0.040621585 -404.33229 0 1739600 -404.33229 -404.33229 0.035115036 0.031491985 0.031423724 0.042429401 -404.33229 0 1739700 -404.33229 -404.33229 0.031595842 0.048431121 0.050712492 -0.0043560881 -404.33229 0 1739800 -404.33229 -404.33229 -3.4468952e-05 -0.0018787438 -0.0068675546 0.0086428915 -404.33229 0 1739873 -404.33229 -404.33229 -0.00045201667 0.00012873444 0.00029873894 -0.0017835234 -404.33229 0 Loop time of 25.3823 on 1 procs for 1232 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 = -404.328645557 -404.332294856 -404.332294856 Force two-norm initial, final = 1.11258 1.60534e-06 Force max component initial, final = 0.988246 1.52498e-06 Final line search alpha, max atom move = 0.5 7.62488e-07 Iterations, force evaluations = 1232 2463 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.753 | 22.753 | 22.753 | 0.0 | 89.64 Neigh | 0.6566 | 0.6566 | 0.6566 | 0.0 | 2.59 Comm | 0.43439 | 0.43439 | 0.43439 | 0.0 | 1.71 Output | 0.00059247 | 0.00059247 | 0.00059247 | 0.0 | 0.00 Modify | 0.0027876 | 0.0027876 | 0.0027876 | 0.0 | 0.01 Other | | 1.534 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43380 ave 43380 max 43380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43380 Ave neighs/atom = 373.966 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 : 1739873 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1739873 -404.45928 -404.45928 -240.01092 543.3752 -38.892567 -1224.5154 -404.45928 0 1739900 -404.46309 -404.46309 -117.90897 -65.838008 -99.686014 -188.2029 -404.46309 0 1740000 -404.46357 -404.46357 -78.538011 -91.796565 -76.884054 -66.933412 -404.46357 0 1740100 -404.46361 -404.46361 -1.6614963 3.2258326 -10.712657 2.5023352 -404.46361 0 1740200 -404.46361 -404.46361 0.13584939 0.46812815 3.1726833 -3.2332632 -404.46361 0 1740300 -404.46361 -404.46361 0.31646154 0.076939949 -0.17829328 1.0507379 -404.46361 0 1740400 -404.46361 -404.46361 -1.0617767 -1.8348088 -0.87678612 -0.47373508 -404.46361 0 1740500 -404.46361 -404.46361 -0.28689904 0.04961981 -0.0028092376 -0.90750768 -404.46361 0 1740600 -404.46361 -404.46361 -0.15115174 0.30222112 -0.25735199 -0.49832434 -404.46361 0 1740700 -404.46361 -404.46361 -0.00016179945 -0.01780114 0.0074280197 0.0098877216 -404.46361 0 1740757 -404.46361 -404.46361 0.021870994 -0.06612719 0.10381844 0.02792173 -404.46361 0 Loop time of 18.7135 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 = -404.459284687 -404.463612329 -404.463612329 Force two-norm initial, final = 1.19292 0.000114437 Force max component initial, final = 1.04661 8.87222e-05 Final line search alpha, max atom move = 1 8.87222e-05 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.752 | 15.752 | 15.752 | 0.0 | 84.18 Neigh | 1.0041 | 1.0041 | 1.0041 | 0.0 | 5.37 Comm | 0.56922 | 0.56922 | 0.56922 | 0.0 | 3.04 Output | 0.00042653 | 0.00042653 | 0.00042653 | 0.0 | 0.00 Modify | 0.022434 | 0.022434 | 0.022434 | 0.0 | 0.12 Other | | 1.365 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43392 ave 43392 max 43392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43392 Ave neighs/atom = 374.069 Neighbor list builds = 128 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1740757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1740757 -404.59618 -404.59618 -255.0356 537.24655 -27.063717 -1275.2896 -404.59618 0 1740800 -404.60058 -404.60058 -64.43029 -31.61185 -104.93393 -56.745093 -404.60058 0 1740900 -404.60094 -404.60094 -2.5987042 -36.008593 16.612775 11.599706 -404.60094 0 1741000 -404.60095 -404.60095 0.4535583 1.1629645 -1.368506 1.5662164 -404.60095 0 1741100 -404.60095 -404.60095 4.2180506 3.9409072 2.9975782 5.7156663 -404.60095 0 1741200 -404.60095 -404.60095 0.15712807 0.34799739 0.082577783 0.040809052 -404.60095 0 1741300 -404.60095 -404.60095 -0.031293839 -0.085947349 0.0022715117 -0.010205679 -404.60095 0 1741400 -404.60095 -404.60095 -0.0077957907 -0.0018214592 -0.027056311 0.0054903981 -404.60095 0 1741500 -404.60095 -404.60095 3.3857398e-05 3.2895548e-05 3.4855064e-05 3.3821583e-05 -404.60095 0 1741600 -404.60095 -404.60095 -1.8179815e-08 1.698056e-09 -3.4717479e-08 -2.1520021e-08 -404.60095 0 1741700 -404.60095 -404.60095 -1.2497324e-08 -9.6065941e-09 -2.2462917e-08 -5.4224607e-09 -404.60095 0 1741730 -404.60095 -404.60095 -2.8454497e-09 4.5160307e-09 -9.1578952e-09 -3.8944845e-09 -404.60095 0 Loop time of 20.338 on 1 procs for 973 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.596183415 -404.60094642 -404.60094642 Force two-norm initial, final = 1.23245 1.09843e-11 Force max component initial, final = 1.08975 7.82438e-12 Final line search alpha, max atom move = 1 7.82438e-12 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.654 | 17.654 | 17.654 | 0.0 | 86.80 Neigh | 0.82795 | 0.82795 | 0.82795 | 0.0 | 4.07 Comm | 0.36246 | 0.36246 | 0.36246 | 0.0 | 1.78 Output | 0.00053287 | 0.00053287 | 0.00053287 | 0.0 | 0.00 Modify | 0.0021641 | 0.0021641 | 0.0021641 | 0.0 | 0.01 Other | | 1.491 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7236 ave 7236 max 7236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43448 ave 43448 max 43448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43448 Ave neighs/atom = 374.552 Neighbor list builds = 106 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 : 1741730 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1741730 -404.73209 -404.73209 -254.05355 500.07559 -24.115604 -1238.1206 -404.73209 0 1741800 -404.73658 -404.73658 12.721158 41.948006 49.198182 -52.982713 -404.73658 0 1741900 -404.73674 -404.73674 9.0665279 13.350894 4.9793153 8.8693743 -404.73674 0 1742000 -404.73674 -404.73674 0.20623733 -1.350129 3.0920305 -1.1231895 -404.73674 0 1742100 -404.73674 -404.73674 0.57131493 0.2438721 0.028040304 1.4420324 -404.73674 0 1742200 -404.73674 -404.73674 -0.13026796 -0.66881345 4.090259 -3.8122494 -404.73674 0 1742300 -404.73674 -404.73674 0.02749195 -0.042677802 0.0078826807 0.11727097 -404.73674 0 1742400 -404.73674 -404.73674 -0.012862543 -0.027498507 -0.014276198 0.003187077 -404.73674 0 1742422 -404.73674 -404.73674 -0.0054599115 -0.0044415156 -0.01035235 -0.0015858693 -404.73674 0 Loop time of 14.7745 on 1 procs for 692 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.732091239 -404.736743107 -404.736743107 Force two-norm initial, final = 1.19079 1.75074e-05 Force max component initial, final = 1.05773 8.84283e-06 Final line search alpha, max atom move = 1 8.84283e-06 Iterations, force evaluations = 692 1384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.707 | 12.707 | 12.707 | 0.0 | 86.01 Neigh | 0.77226 | 0.77226 | 0.77226 | 0.0 | 5.23 Comm | 0.40589 | 0.40589 | 0.40589 | 0.0 | 2.75 Output | 0.00034022 | 0.00034022 | 0.00034022 | 0.0 | 0.00 Modify | 0.0016088 | 0.0016088 | 0.0016088 | 0.0 | 0.01 Other | | 0.8875 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43420 ave 43420 max 43420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43420 Ave neighs/atom = 374.31 Neighbor list builds = 110 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1742422 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1742422 -404.85793 -404.85793 -237.04376 422.42975 2.4810668 -1136.0421 -404.85793 0 1742500 -404.86177 -404.86177 -9.9671321 -11.062871 -14.220165 -4.61836 -404.86177 0 1742600 -404.86187 -404.86187 -15.019269 -13.898476 -14.441164 -16.718168 -404.86187 0 1742700 -404.86188 -404.86188 -2.6320169 -0.28996003 -3.5220385 -4.0840521 -404.86188 0 1742800 -404.86188 -404.86188 0.46129249 1.1074732 -0.14078701 0.41719128 -404.86188 0 1742900 -404.86188 -404.86188 1.6324265 2.1759095 2.4819869 0.23938297 -404.86188 0 1743000 -404.86188 -404.86188 -0.13258724 -0.18310487 -0.25924821 0.044591353 -404.86188 0 1743100 -404.86188 -404.86188 -0.0099459694 -0.019324587 -0.023958251 0.01344493 -404.86188 0 1743200 -404.86188 -404.86188 8.1945573e-06 0.00061778312 4.1032106e-05 -0.00063423156 -404.86188 0 1743300 -404.86188 -404.86188 -3.229869e-07 2.8176435e-07 -7.3150955e-07 -5.1921551e-07 -404.86188 0 1743328 -404.86188 -404.86188 -8.3684682e-09 5.4689979e-07 -4.5091957e-07 -1.2108563e-07 -404.86188 0 Loop time of 19.0144 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 = -404.857928822 -404.861880443 -404.861880443 Force two-norm initial, final = 1.08159 6.16128e-10 Force max component initial, final = 0.970304 4.669e-10 Final line search alpha, max atom move = 1 4.669e-10 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.55 | 16.55 | 16.55 | 0.0 | 87.04 Neigh | 0.74305 | 0.74305 | 0.74305 | 0.0 | 3.91 Comm | 0.51582 | 0.51582 | 0.51582 | 0.0 | 2.71 Output | 0.00043511 | 0.00043511 | 0.00043511 | 0.0 | 0.00 Modify | 0.0020499 | 0.0020499 | 0.0020499 | 0.0 | 0.01 Other | | 1.203 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43416 ave 43416 max 43416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43416 Ave neighs/atom = 374.276 Neighbor list builds = 103 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1743328 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1743328 -404.96364 -404.96364 -205.21626 282.07438 39.255911 -936.97907 -404.96364 0 1743400 -404.96627 -404.96627 41.613112 43.32152 46.6001 34.917715 -404.96627 0 1743500 -404.96638 -404.96638 17.91491 30.126271 -1.4956889 25.114148 -404.96638 0 1743600 -404.96639 -404.96639 2.9369852 5.8123703 1.455577 1.5430083 -404.96639 0 1743700 -404.96639 -404.96639 0.11595306 -0.10612139 -1.63999 2.0939706 -404.96639 0 1743800 -404.96639 -404.96639 -0.21423597 0.37826392 -0.49339922 -0.52757262 -404.96639 0 1743900 -404.96639 -404.96639 -0.090416066 -0.17600162 -0.19570492 0.10045834 -404.96639 0 1744000 -404.96639 -404.96639 -0.17759843 -0.12214179 -0.42318806 0.012534578 -404.96639 0 1744087 -404.96639 -404.96639 0.0050187383 0.015012929 0.0021221454 -0.0020788595 -404.96639 0 Loop time of 16.3081 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 = -404.963635573 -404.966391371 -404.966391371 Force two-norm initial, final = 0.876494 1.39035e-05 Force max component initial, final = 0.800121 1.28155e-05 Final line search alpha, max atom move = 1 1.28155e-05 Iterations, force evaluations = 759 1518 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.717 | 13.717 | 13.717 | 0.0 | 84.11 Neigh | 1.0581 | 1.0581 | 1.0581 | 0.0 | 6.49 Comm | 0.50261 | 0.50261 | 0.50261 | 0.0 | 3.08 Output | 0.00032711 | 0.00032711 | 0.00032711 | 0.0 | 0.00 Modify | 0.0017056 | 0.0017056 | 0.0017056 | 0.0 | 0.01 Other | | 1.029 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43412 ave 43412 max 43412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43412 Ave neighs/atom = 374.241 Neighbor list builds = 130 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1744087 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1744087 -405.03985 -405.03985 -138.78052 155.06623 95.599015 -667.0068 -405.03985 0 1744100 -405.04093 -405.04093 -36.838414 52.15974 -9.9703637 -152.70462 -405.04093 0 1744200 -405.04127 -405.04127 4.7336215 18.023214 -30.562613 26.740263 -405.04127 0 1744300 -405.04129 -405.04129 0.81128183 2.0452325 1.9815732 -1.5929602 -405.04129 0 1744400 -405.04129 -405.04129 0.38310388 2.4010012 1.6129665 -2.864656 -405.04129 0 1744500 -405.04129 -405.04129 -0.1977952 -0.88856498 -0.034269475 0.32944886 -405.04129 0 1744600 -405.04129 -405.04129 -0.17527924 -0.12619519 -0.075016303 -0.32462622 -405.04129 0 1744700 -405.04129 -405.04129 0.18093012 0.22678328 0.017387258 0.29861983 -405.04129 0 1744800 -405.04129 -405.04129 -5.7269758e-05 0.00090690678 0.0022552687 -0.0033339847 -405.04129 0 1744900 -405.04129 -405.04129 8.7482283e-06 0.00010342252 -8.206066e-05 4.8828293e-06 -405.04129 0 1745000 -405.04129 -405.04129 2.2965047e-08 -2.7690677e-08 -6.389348e-08 1.604793e-07 -405.04129 0 1745068 -405.04129 -405.04129 9.1294449e-09 3.3430651e-09 1.4231387e-08 9.8138829e-09 -405.04129 0 Loop time of 20.5818 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 = -405.039847258 -405.041290579 -405.041290579 Force two-norm initial, final = 0.6199 1.57525e-11 Force max component initial, final = 0.569486 1.21491e-11 Final line search alpha, max atom move = 1 1.21491e-11 Iterations, force evaluations = 981 1962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.986 | 17.986 | 17.986 | 0.0 | 87.39 Neigh | 0.81211 | 0.81211 | 0.81211 | 0.0 | 3.95 Comm | 0.5148 | 0.5148 | 0.5148 | 0.0 | 2.50 Output | 0.00048304 | 0.00048304 | 0.00048304 | 0.0 | 0.00 Modify | 0.0023594 | 0.0023594 | 0.0023594 | 0.0 | 0.01 Other | | 1.266 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43420 ave 43420 max 43420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43420 Ave neighs/atom = 374.31 Neighbor list builds = 106 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 : 1745068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1745068 -405.0799 -405.0799 -82.724156 -15.651725 135.16796 -367.6887 -405.0799 0 1745100 -405.08027 -405.08027 28.261392 99.67664 -3.07986 -11.812603 -405.08027 0 1745200 -405.08033 -405.08033 -3.2378922 3.5579906 -5.7357127 -7.5359544 -405.08033 0 1745300 -405.08033 -405.08033 -1.7725709 0.94118847 -4.0979702 -2.160931 -405.08033 0 1745400 -405.08033 -405.08033 -1.1753682 -0.19224422 -1.1694943 -2.1643659 -405.08033 0 1745500 -405.08033 -405.08033 0.35779355 0.3717663 0.40855864 0.29305569 -405.08033 0 1745600 -405.08033 -405.08033 0.4715773 0.50031569 0.54696411 0.36745209 -405.08033 0 1745700 -405.08033 -405.08033 -0.027221421 -0.17884826 -0.13993849 0.23712249 -405.08033 0 1745800 -405.08033 -405.08033 0.042326268 0.034622099 0.017329791 0.075026913 -405.08033 0 1745900 -405.08033 -405.08033 0.031782967 0.03879716 0.040182087 0.016369652 -405.08033 0 1746000 -405.08033 -405.08033 0.02737279 0.02482591 0.035063313 0.022229146 -405.08033 0 1746100 -405.08033 -405.08033 0.0087391792 0.007699695 0.0062457717 0.012272071 -405.08033 0 1746135 -405.08033 -405.08033 0.0020564984 -0.0142417 0.037342285 -0.016931091 -405.08033 0 Loop time of 21.9044 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 = -405.079902036 -405.080329319 -405.080329319 Force two-norm initial, final = 0.349907 3.73984e-05 Force max component initial, final = 0.313892 3.18748e-05 Final line search alpha, max atom move = 1 3.18748e-05 Iterations, force evaluations = 1067 2134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.617 | 19.617 | 19.617 | 0.0 | 89.56 Neigh | 0.46943 | 0.46943 | 0.46943 | 0.0 | 2.14 Comm | 0.67963 | 0.67963 | 0.67963 | 0.0 | 3.10 Output | 0.00052667 | 0.00052667 | 0.00052667 | 0.0 | 0.00 Modify | 0.0024726 | 0.0024726 | 0.0024726 | 0.0 | 0.01 Other | | 1.135 | | | 5.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 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 : 1746135 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1746135 -405.08103 -405.08103 -15.295278 -204.30437 177.52859 -19.110061 -405.08103 0 1746200 -405.08107 -405.08107 -1.8714478 -1.930398 -3.324683 -0.35926229 -405.08107 0 1746300 -405.08107 -405.08107 -1.5077275 -0.55834427 -5.4705713 1.5057332 -405.08107 0 1746400 -405.08108 -405.08108 -0.46980756 -1.4089609 0.66121106 -0.66167283 -405.08108 0 1746500 -405.08108 -405.08108 -0.73400358 -0.67384525 -0.89197471 -0.6361908 -405.08108 0 1746600 -405.08108 -405.08108 0.34726534 0.77843806 0.36278808 -0.099430136 -405.08108 0 1746700 -405.08108 -405.08108 -0.0032618107 0.00050221292 -0.0083951477 -0.0018924974 -405.08108 0 1746782 -405.08108 -405.08108 -7.6161925e-05 0.00039125362 -0.00010927104 -0.00051046836 -405.08108 0 Loop time of 13.0743 on 1 procs for 647 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.081028798 -405.081075607 -405.081075607 Force two-norm initial, final = 0.233219 5.5948e-07 Force max component initial, final = 0.174401 4.35749e-07 Final line search alpha, max atom move = 1 4.35749e-07 Iterations, force evaluations = 647 1294 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.726 | 11.726 | 11.726 | 0.0 | 89.68 Neigh | 0.10358 | 0.10358 | 0.10358 | 0.0 | 0.79 Comm | 0.23262 | 0.23262 | 0.23262 | 0.0 | 1.78 Output | 0.00028396 | 0.00028396 | 0.00028396 | 0.0 | 0.00 Modify | 0.0014706 | 0.0014706 | 0.0014706 | 0.0 | 0.01 Other | | 1.011 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 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 : 1746782 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1746782 -405.04543 -405.04543 51.954466 -367.40101 220.83707 302.42734 -405.04543 0 1746800 -405.04579 -405.04579 -23.268876 -8.1554028 -48.874062 -12.777162 -405.04579 0 1746900 -405.04583 -405.04583 1.9946129 2.7504544 2.2202384 1.0131459 -405.04583 0 1747000 -405.04583 -405.04583 -0.97781117 -0.36971417 -1.0573466 -1.5063728 -405.04583 0 1747100 -405.04583 -405.04583 -0.98417401 -0.85750571 -1.0972343 -0.99778196 -405.04583 0 1747200 -405.04583 -405.04583 0.2067415 0.11516849 0.15907291 0.34598312 -405.04583 0 1747300 -405.04583 -405.04583 -0.0057350165 -0.023786876 -0.020628235 0.027210061 -405.04583 0 1747400 -405.04583 -405.04583 -0.074856609 -0.069234399 -0.070182174 -0.085153254 -405.04583 0 1747500 -405.04583 -405.04583 0.0089613577 0.02007081 0.016326196 -0.0095129321 -405.04583 0 1747600 -405.04583 -405.04583 -0.0085398093 -0.0091572247 0.031481993 -0.047944196 -405.04583 0 1747700 -405.04583 -405.04583 -0.0027627157 -0.001271826 -0.0027380586 -0.0042782626 -405.04583 0 1747800 -405.04583 -405.04583 -0.0001057429 -0.00054576701 -0.00052292183 0.00075146014 -405.04583 0 Loop time of 20.6082 on 1 procs for 1018 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.045434565 -405.045828893 -405.045828893 Force two-norm initial, final = 0.457867 1.01614e-06 Force max component initial, final = 0.313622 6.4142e-07 Final line search alpha, max atom move = 1 6.4142e-07 Iterations, force evaluations = 1018 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.73 | 18.73 | 18.73 | 0.0 | 90.89 Neigh | 0.2254 | 0.2254 | 0.2254 | 0.0 | 1.09 Comm | 0.55758 | 0.55758 | 0.55758 | 0.0 | 2.71 Output | 0.00046539 | 0.00046539 | 0.00046539 | 0.0 | 0.00 Modify | 0.022693 | 0.022693 | 0.022693 | 0.0 | 0.11 Other | | 1.072 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43415 ave 43415 max 43415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43415 Ave neighs/atom = 374.267 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 : 1747800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1747800 -404.9795 -404.9795 124.65357 -480.98063 263.50946 591.43189 -404.9795 0 1747900 -404.98068 -404.98068 28.872592 40.239799 16.585227 29.79275 -404.98068 0 1748000 -404.98071 -404.98071 9.4834819 10.535774 18.532439 -0.61776705 -404.98071 0 1748100 -404.98071 -404.98071 3.9554993 3.0079017 1.7999207 7.0586757 -404.98071 0 1748200 -404.98072 -404.98072 1.9382594 1.7575789 1.7752325 2.2819669 -404.98072 0 1748300 -404.98072 -404.98072 -0.15288335 -0.13804549 -0.3839615 0.063356958 -404.98072 0 1748400 -404.98072 -404.98072 -0.010204308 0.012615961 -0.055495364 0.012266479 -404.98072 0 1748499 -404.98072 -404.98072 0.054361765 0.05991246 -0.025921318 0.12909415 -404.98072 0 Loop time of 15.3776 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 = -404.97950197 -404.980715307 -404.980715307 Force two-norm initial, final = 0.709886 0.00012916 Force max component initial, final = 0.504882 0.000110191 Final line search alpha, max atom move = 1 0.000110191 Iterations, force evaluations = 699 1398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.879 | 12.879 | 12.879 | 0.0 | 83.75 Neigh | 1.1949 | 1.1949 | 1.1949 | 0.0 | 7.77 Comm | 0.45659 | 0.45659 | 0.45659 | 0.0 | 2.97 Output | 0.00028944 | 0.00028944 | 0.00028944 | 0.0 | 0.00 Modify | 0.0016196 | 0.0016196 | 0.0016196 | 0.0 | 0.01 Other | | 0.8452 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43392 ave 43392 max 43392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43392 Ave neighs/atom = 374.069 Neighbor list builds = 159 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1748499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1748499 -404.8923 -404.8923 182.2529 -566.70652 288.46678 824.99843 -404.8923 0 1748500 -404.89255 -404.89255 -93.061696 -192.45223 -48.880496 -37.852364 -404.89255 0 1748600 -404.89435 -404.89435 39.940297 51.662105 35.249849 32.908937 -404.89435 0 1748700 -404.8944 -404.8944 -1.1887045 -12.956952 -5.8730795 15.263918 -404.8944 0 1748800 -404.8944 -404.8944 -0.076779338 -0.026787594 0.83048746 -1.0340379 -404.8944 0 1748900 -404.8944 -404.8944 0.32846968 -0.30317551 0.075184641 1.2133999 -404.8944 0 1749000 -404.8944 -404.8944 -0.45014963 -0.2360763 0.07585406 -1.1902267 -404.8944 0 1749100 -404.8944 -404.8944 -0.0046277929 -0.015431049 -0.0093662903 0.01091396 -404.8944 0 1749200 -404.8944 -404.8944 -0.026061219 -0.040773854 -0.01631638 -0.021093422 -404.8944 0 1749244 -404.8944 -404.8944 0.047017198 0.041868668 0.043504031 0.055678895 -404.8944 0 Loop time of 16.2913 on 1 procs for 745 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.892303329 -404.894404304 -404.894404304 Force two-norm initial, final = 0.918587 7.25014e-05 Force max component initial, final = 0.704342 4.75298e-05 Final line search alpha, max atom move = 1 4.75298e-05 Iterations, force evaluations = 745 1490 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.626 | 13.626 | 13.626 | 0.0 | 83.64 Neigh | 1.2991 | 1.2991 | 1.2991 | 0.0 | 7.97 Comm | 0.39854 | 0.39854 | 0.39854 | 0.0 | 2.45 Output | 0.00038052 | 0.00038052 | 0.00038052 | 0.0 | 0.00 Modify | 0.0017328 | 0.0017328 | 0.0017328 | 0.0 | 0.01 Other | | 0.9654 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43391 ave 43391 max 43391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43391 Ave neighs/atom = 374.06 Neighbor list builds = 154 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1749244 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1749244 -404.79386 -404.79386 194.01274 -622.83218 277.12824 927.74216 -404.79386 0 1749300 -404.79637 -404.79637 -28.503377 -59.313212 -26.697623 0.50070383 -404.79637 0 1749400 -404.79646 -404.79646 1.4642354 5.507224 -3.4087159 2.294198 -404.79646 0 1749500 -404.79646 -404.79646 0.40387604 2.4195588 2.0428794 -3.2508101 -404.79646 0 1749600 -404.79646 -404.79646 -0.168786 0.9760889 -0.64822809 -0.83421882 -404.79646 0 1749700 -404.79646 -404.79646 -0.17356936 -0.23666924 -0.32134616 0.037307314 -404.79646 0 1749800 -404.79646 -404.79646 0.074940604 0.085632685 0.055724439 0.083464688 -404.79646 0 1749900 -404.79646 -404.79646 0.08447206 0.17676217 0.26310734 -0.18645334 -404.79646 0 1750000 -404.79646 -404.79646 -0.0023983722 0.10952832 -0.039582705 -0.077140735 -404.79646 0 1750100 -404.79646 -404.79646 -0.00060060966 -0.0087745309 0.0020303134 0.0049423885 -404.79646 0 1750200 -404.79646 -404.79646 0.001988068 0.015555436 -0.004419458 -0.0051717738 -404.79646 0 1750300 -404.79646 -404.79646 -1.1260574e-05 -0.00023960512 5.6488231e-05 0.00014933516 -404.79646 0 1750400 -404.79646 -404.79646 -5.534092e-07 3.213945e-06 -1.7078926e-06 -3.16628e-06 -404.79646 0 1750424 -404.79646 -404.79646 -6.2244725e-07 -5.8421415e-07 -4.8834485e-07 -7.9478275e-07 -404.79646 0 Loop time of 24.2597 on 1 procs for 1180 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.793855407 -404.796459243 -404.796459243 Force two-norm initial, final = 1.01698 1.46912e-09 Force max component initial, final = 0.792178 6.78554e-10 Final line search alpha, max atom move = 1 6.78554e-10 Iterations, force evaluations = 1180 2360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.684 | 21.684 | 21.684 | 0.0 | 89.38 Neigh | 0.70319 | 0.70319 | 0.70319 | 0.0 | 2.90 Comm | 0.31915 | 0.31915 | 0.31915 | 0.0 | 1.32 Output | 0.00056267 | 0.00056267 | 0.00056267 | 0.0 | 0.00 Modify | 0.0027227 | 0.0027227 | 0.0027227 | 0.0 | 0.01 Other | | 1.55 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7236 ave 7236 max 7236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43390 ave 43390 max 43390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43390 Ave neighs/atom = 374.052 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1750424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1750424 -404.87584 -404.87584 -163.62665 17.806465 249.66994 -758.35634 -404.87584 0 1750500 -404.87746 -404.87746 -30.229946 -17.426151 -59.229783 -14.033905 -404.87746 0 1750600 -404.87752 -404.87752 -2.4774161 -8.1846437 -10.423401 11.175797 -404.87752 0 1750700 -404.87752 -404.87752 -1.6767173 1.5108462 -5.2096671 -1.3313311 -404.87752 0 1750800 -404.87752 -404.87752 1.3326181 0.99345369 1.7781713 1.2262292 -404.87752 0 1750900 -404.87752 -404.87752 0.16757885 0.096141259 -0.14386415 0.55045945 -404.87752 0 1751000 -404.87752 -404.87752 -0.027639417 0.0099243984 -0.062328542 -0.030514106 -404.87752 0 1751100 -404.87752 -404.87752 -0.0018656059 -0.065704873 -0.0027069695 0.062815025 -404.87752 0 1751200 -404.87752 -404.87752 -6.6533925e-07 -2.2429526e-06 1.1644484e-06 -9.1751355e-07 -404.87752 0 1751300 -404.87752 -404.87752 2.1754552e-09 4.2214927e-09 7.0311456e-09 -4.7262725e-09 -404.87752 0 1751348 -404.87752 -404.87752 -1.9605175e-09 5.4049979e-09 -7.4146874e-09 -3.871863e-09 -404.87752 0 Loop time of 19.3554 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 = -404.875835571 -404.877522631 -404.877522631 Force two-norm initial, final = 0.712059 1.01735e-11 Force max component initial, final = 0.647653 6.33034e-12 Final line search alpha, max atom move = 1 6.33034e-12 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.815 | 16.815 | 16.815 | 0.0 | 86.87 Neigh | 0.91445 | 0.91445 | 0.91445 | 0.0 | 4.72 Comm | 0.46167 | 0.46167 | 0.46167 | 0.0 | 2.39 Output | 0.00042796 | 0.00042796 | 0.00042796 | 0.0 | 0.00 Modify | 0.0020196 | 0.0020196 | 0.0020196 | 0.0 | 0.01 Other | | 1.162 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7236 ave 7236 max 7236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43386 ave 43386 max 43386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43386 Ave neighs/atom = 374.017 Neighbor list builds = 114 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1751348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1751348 -404.78202 -404.78202 176.47613 -646.70637 291.27131 884.86344 -404.78202 0 1751400 -404.78428 -404.78428 4.9857398 53.951396 -39.0226 0.028422961 -404.78428 0 1751500 -404.78436 -404.78436 0.85850737 -1.8174076 1.6305541 2.7623756 -404.78436 0 1751600 -404.78437 -404.78437 -1.261941 -3.2341881 1.0369973 -1.5886322 -404.78437 0 1751700 -404.78437 -404.78437 -0.33454319 0.80430278 0.31603437 -2.1239667 -404.78437 0 1751800 -404.78437 -404.78437 0.26257178 0.095832196 -0.21656729 0.90845043 -404.78437 0 1751900 -404.78437 -404.78437 -0.01463517 -0.13783039 -0.14835636 0.24228124 -404.78437 0 1752000 -404.78437 -404.78437 -0.042776625 0.059941997 -0.01826891 -0.17000296 -404.78437 0 1752100 -404.78437 -404.78437 -0.0010450903 0.001472264 0.00057408634 -0.0051816212 -404.78437 0 1752200 -404.78437 -404.78437 -4.3766116e-05 -5.9109288e-05 -3.3658168e-05 -3.8530891e-05 -404.78437 0 1752300 -404.78437 -404.78437 -6.7947704e-07 -8.1087262e-06 1.2658606e-06 4.8044345e-06 -404.78437 0 1752400 -404.78437 -404.78437 -3.0737655e-08 -2.553942e-07 5.1909116e-08 1.1127212e-07 -404.78437 0 1752500 -404.78437 -404.78437 1.0412896e-08 1.26097e-08 9.0826872e-09 9.5463e-09 -404.78437 0 1752600 -404.78437 -404.78437 -2.2258412e-09 8.3166921e-09 -1.0185226e-09 -1.3975693e-08 -404.78437 0 1752700 -404.78437 -404.78437 -5.6582326e-10 1.4697426e-09 -9.2502008e-09 6.0829884e-09 -404.78437 0 1752725 -404.78437 -404.78437 -1.3012117e-09 -1.2822699e-09 -8.6759009e-10 -1.7537749e-09 -404.78437 0 Loop time of 28.2454 on 1 procs for 1377 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.782024885 -404.784365786 -404.784365786 Force two-norm initial, final = 0.999225 2.58802e-12 Force max component initial, final = 0.755667 1.4975e-12 Final line search alpha, max atom move = 1 1.4975e-12 Iterations, force evaluations = 1377 2754 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.05 | 25.05 | 25.05 | 0.0 | 88.69 Neigh | 0.74309 | 0.74309 | 0.74309 | 0.0 | 2.63 Comm | 0.72891 | 0.72891 | 0.72891 | 0.0 | 2.58 Output | 0.00067496 | 0.00067496 | 0.00067496 | 0.0 | 0.00 Modify | 0.043921 | 0.043921 | 0.043921 | 0.0 | 0.16 Other | | 1.678 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43386 ave 43386 max 43386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43386 Ave neighs/atom = 374.017 Neighbor list builds = 94 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1752725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1752725 -404.69234 -404.69234 168.28484 -609.40869 260.77252 853.4907 -404.69234 0 1752800 -404.69444 -404.69444 7.4373409 12.4494 7.8709772 1.9916452 -404.69444 0 1752900 -404.69448 -404.69448 2.3095885 11.443525 -4.4026912 -0.1120684 -404.69448 0 1753000 -404.69449 -404.69449 0.58672475 1.9125202 1.5262006 -1.6785465 -404.69449 0 1753100 -404.69449 -404.69449 -0.18231596 -0.72404379 -1.2498987 1.4269946 -404.69449 0 1753200 -404.69449 -404.69449 -0.53948404 -0.5253722 1.5241085 -2.6171884 -404.69449 0 1753300 -404.69449 -404.69449 -0.43423059 -0.73892589 0.3344405 -0.89820638 -404.69449 0 1753355 -404.69449 -404.69449 0.022254717 0.078558958 -0.13059918 0.11880437 -404.69449 0 Loop time of 13.5732 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 = -404.692339942 -404.694486092 -404.694486092 Force two-norm initial, final = 0.953055 0.000185815 Force max component initial, final = 0.728987 0.000111547 Final line search alpha, max atom move = 1 0.000111547 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.428 | 11.428 | 11.428 | 0.0 | 84.20 Neigh | 1.0708 | 1.0708 | 1.0708 | 0.0 | 7.89 Comm | 0.22237 | 0.22237 | 0.22237 | 0.0 | 1.64 Output | 0.0003233 | 0.0003233 | 0.0003233 | 0.0 | 0.00 Modify | 0.0013897 | 0.0013897 | 0.0013897 | 0.0 | 0.01 Other | | 0.8503 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43382 ave 43382 max 43382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43382 Ave neighs/atom = 373.983 Neighbor list builds = 112 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1753355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1753355 -404.61279 -404.61279 171.53731 -512.3018 239.03887 787.87485 -404.61279 0 1753400 -404.61442 -404.61442 41.136164 56.353331 7.1504248 59.904737 -404.61442 0 1753500 -404.61451 -404.61451 6.0236855 -16.751107 25.702601 9.1195623 -404.61451 0 1753600 -404.61452 -404.61452 -3.6887954 -4.8748261 -6.8182914 0.62673135 -404.61452 0 1753700 -404.61452 -404.61452 -0.444734 -1.1244727 1.9207157 -2.130445 -404.61452 0 1753800 -404.61452 -404.61452 -0.13826195 -0.30947708 1.8680949 -1.9734037 -404.61452 0 1753900 -404.61452 -404.61452 -0.088957392 -0.19082336 -0.1300234 0.053974589 -404.61452 0 1754000 -404.61452 -404.61452 -0.0048968961 0.13730275 -0.013859063 -0.13813437 -404.61452 0 1754092 -404.61452 -404.61452 -0.0051162935 -0.0039101988 0.0017606926 -0.013199374 -404.61452 0 Loop time of 15.5087 on 1 procs for 737 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.612786584 -404.614518097 -404.614518097 Force two-norm initial, final = 0.855141 2.13397e-05 Force max component initial, final = 0.673039 1.12743e-05 Final line search alpha, max atom move = 1 1.12743e-05 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.429 | 13.429 | 13.429 | 0.0 | 86.59 Neigh | 0.75514 | 0.75514 | 0.75514 | 0.0 | 4.87 Comm | 0.35876 | 0.35876 | 0.35876 | 0.0 | 2.31 Output | 0.00034356 | 0.00034356 | 0.00034356 | 0.0 | 0.00 Modify | 0.0017083 | 0.0017083 | 0.0017083 | 0.0 | 0.01 Other | | 0.9633 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43350 ave 43350 max 43350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43350 Ave neighs/atom = 373.707 Neighbor list builds = 91 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 : 1754092 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1754092 -404.54821 -404.54821 128.07747 -414.58221 177.70047 621.11415 -404.54821 0 1754100 -404.5491 -404.5491 57.742226 2.6583301 163.29717 7.2711782 -404.5491 0 1754200 -404.5493 -404.5493 9.2204925 32.556641 7.4448481 -12.340012 -404.5493 0 1754300 -404.54931 -404.54931 1.0720502 0.61045421 0.45959353 2.1461029 -404.54931 0 1754400 -404.54931 -404.54931 -1.2781268 -3.0303622 -1.3559508 0.55193244 -404.54931 0 1754500 -404.54931 -404.54931 -0.40477896 -0.56299103 -0.443737 -0.20760884 -404.54931 0 1754600 -404.54931 -404.54931 -0.026638342 0.067160286 -0.081820103 -0.065255209 -404.54931 0 1754700 -404.54931 -404.54931 0.064453957 0.052973501 0.075895703 0.064492665 -404.54931 0 1754800 -404.54931 -404.54931 -4.1327039e-05 -0.00015032981 -8.8957248e-05 0.00011530594 -404.54931 0 1754822 -404.54931 -404.54931 7.0499357e-06 -0.00010867333 -9.3669084e-05 0.00022349222 -404.54931 0 Loop time of 15.3332 on 1 procs for 730 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.548206034 -404.549314709 -404.549314709 Force two-norm initial, final = 0.677878 2.5156e-07 Force max component initial, final = 0.53066 1.90929e-07 Final line search alpha, max atom move = 1 1.90929e-07 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.278 | 13.278 | 13.278 | 0.0 | 86.59 Neigh | 0.63995 | 0.63995 | 0.63995 | 0.0 | 4.17 Comm | 0.47241 | 0.47241 | 0.47241 | 0.0 | 3.08 Output | 0.020842 | 0.020842 | 0.020842 | 0.0 | 0.14 Modify | 0.0016518 | 0.0016518 | 0.0016518 | 0.0 | 0.01 Other | | 0.9207 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43362 ave 43362 max 43362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43362 Ave neighs/atom = 373.81 Neighbor list builds = 90 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1754822 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1754822 -404.50187 -404.50187 92.947312 -290.46109 124.02582 445.2772 -404.50187 0 1754900 -404.50242 -404.50242 9.4377954 11.564386 14.315578 2.4334225 -404.50242 0 1755000 -404.50243 -404.50243 2.6247515 5.5834728 4.7070551 -2.4162732 -404.50243 0 1755100 -404.50243 -404.50243 -1.844817 -2.1126715 -1.8036653 -1.6181143 -404.50243 0 1755200 -404.50243 -404.50243 1.6417815 2.3763199 2.1917759 0.3572488 -404.50243 0 1755300 -404.50243 -404.50243 0.040957457 0.031029112 0.14611016 -0.054266903 -404.50243 0 1755400 -404.50243 -404.50243 -0.017961336 -0.031146884 -0.039280015 0.01654289 -404.50243 0 1755500 -404.50243 -404.50243 0.0075992547 0.017631564 0.017084572 -0.011918371 -404.50243 0 1755600 -404.50243 -404.50243 2.2327525e-06 9.8311542e-07 1.7028155e-06 4.0123266e-06 -404.50243 0 1755700 -404.50243 -404.50243 -7.242662e-09 8.8615825e-09 -1.7266074e-08 -1.3323494e-08 -404.50243 0 1755800 -404.50243 -404.50243 1.2282483e-09 2.9472631e-09 5.8158998e-10 1.5589178e-10 -404.50243 0 1755853 -404.50243 -404.50243 6.7894518e-10 8.0407079e-09 -1.1896556e-09 -4.8142167e-09 -404.50243 0 Loop time of 20.9108 on 1 procs for 1031 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.501866596 -404.50243463 -404.50243463 Force two-norm initial, final = 0.482312 8.3558e-12 Force max component initial, final = 0.380472 6.87186e-12 Final line search alpha, max atom move = 1 6.87186e-12 Iterations, force evaluations = 1031 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.643 | 18.643 | 18.643 | 0.0 | 89.16 Neigh | 0.37955 | 0.37955 | 0.37955 | 0.0 | 1.82 Comm | 0.55302 | 0.55302 | 0.55302 | 0.0 | 2.64 Output | 0.00051713 | 0.00051713 | 0.00051713 | 0.0 | 0.00 Modify | 0.0023298 | 0.0023298 | 0.0023298 | 0.0 | 0.01 Other | | 1.332 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43350 ave 43350 max 43350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43350 Ave neighs/atom = 373.707 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1755853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1755853 -404.47614 -404.47614 61.898534 -148.49466 68.829143 265.36112 -404.47614 0 1755900 -404.47632 -404.47632 -6.06362 -17.266419 -12.461041 11.5366 -404.47632 0 1756000 -404.47633 -404.47633 -7.0625166 -8.6092752 -3.403174 -9.1751006 -404.47633 0 1756100 -404.47633 -404.47633 -0.45020061 -0.74671691 0.74141112 -1.345296 -404.47633 0 1756200 -404.47633 -404.47633 0.11153485 0.035526848 0.33081747 -0.031739753 -404.47633 0 1756300 -404.47633 -404.47633 0.51549983 0.87392637 0.85972374 -0.18715062 -404.47633 0 1756400 -404.47633 -404.47633 0.39550208 0.66176209 0.66087719 -0.13613304 -404.47633 0 1756471 -404.47633 -404.47633 0.018223467 0.084235051 0.066865609 -0.096430259 -404.47633 0 Loop time of 13.1287 on 1 procs for 618 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.476144419 -404.476330635 -404.476330635 Force two-norm initial, final = 0.275174 0.000131375 Force max component initial, final = 0.226759 8.24002e-05 Final line search alpha, max atom move = 1 8.24002e-05 Iterations, force evaluations = 618 1236 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.361 | 11.361 | 11.361 | 0.0 | 86.54 Neigh | 0.58184 | 0.58184 | 0.58184 | 0.0 | 4.43 Comm | 0.28391 | 0.28391 | 0.28391 | 0.0 | 2.16 Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.00 Modify | 0.0014119 | 0.0014119 | 0.0014119 | 0.0 | 0.01 Other | | 0.9003 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43370 ave 43370 max 43370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43370 Ave neighs/atom = 373.879 Neighbor list builds = 86 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 : 1756471 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1756471 -404.47237 -404.47237 6.3296576 -19.868663 3.9505739 34.907062 -404.47237 0 1756500 -404.47238 -404.47238 -5.2678468 -13.151713 -2.8976917 0.24586487 -404.47238 0 1756600 -404.47238 -404.47238 -0.59869657 2.7122733 -1.2530516 -3.2553113 -404.47238 0 1756700 -404.47238 -404.47238 0.44305727 0.7402051 0.62706056 -0.03809385 -404.47238 0 1756800 -404.47238 -404.47238 -0.065058727 0.14741085 0.22597569 -0.56856272 -404.47238 0 1756900 -404.47238 -404.47238 0.048843865 0.21258421 0.093175709 -0.15922833 -404.47238 0 1757000 -404.47238 -404.47238 0.0034563418 0.002248642 0.00042950093 0.0076908825 -404.47238 0 1757100 -404.47238 -404.47238 0.011271906 0.030906271 0.0054369132 -0.0025274662 -404.47238 0 1757185 -404.47238 -404.47238 5.9678786e-06 -0.0023846666 -0.0020249046 0.0044274748 -404.47238 0 Loop time of 14.3038 on 1 procs for 714 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.4723684 -404.472381334 -404.472381334 Force two-norm initial, final = 0.0391065 5.83431e-06 Force max component initial, final = 0.0298307 3.78359e-06 Final line search alpha, max atom move = 1 3.78359e-06 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.993 | 12.993 | 12.993 | 0.0 | 90.84 Neigh | 0.044988 | 0.044988 | 0.044988 | 0.0 | 0.31 Comm | 0.29049 | 0.29049 | 0.29049 | 0.0 | 2.03 Output | 0.00035095 | 0.00035095 | 0.00035095 | 0.0 | 0.00 Modify | 0.0016024 | 0.0016024 | 0.0016024 | 0.0 | 0.01 Other | | 0.973 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43398 ave 43398 max 43398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43398 Ave neighs/atom = 374.121 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 : 1757185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1757185 -404.49074 -404.49074 -15.773701 139.61211 -29.791517 -157.1417 -404.49074 0 1757200 -404.49081 -404.49081 5.691498 37.276459 -1.004164 -19.197801 -404.49081 0 1757300 -404.49083 -404.49083 -4.8776818 -8.4845349 -6.6677066 0.51919612 -404.49083 0 1757400 -404.49083 -404.49083 -0.58519262 -1.9684178 -0.4682111 0.68105104 -404.49083 0 1757500 -404.49083 -404.49083 0.19492962 0.068323306 0.25726898 0.25919657 -404.49083 0 1757600 -404.49083 -404.49083 0.1426094 0.22758155 0.096824779 0.10342187 -404.49083 0 1757700 -404.49083 -404.49083 -0.018169164 -0.013660032 -0.0032046841 -0.037642776 -404.49083 0 1757800 -404.49083 -404.49083 -0.0019735458 0.011128881 0.05948558 -0.076535098 -404.49083 0 1757801 -404.49083 -404.49083 -0.044373132 0.0063807017 -0.076351579 -0.063148519 -404.49083 0 Loop time of 12.612 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 = -404.490736617 -404.490833387 -404.490833387 Force two-norm initial, final = 0.188369 9.82849e-05 Force max component initial, final = 0.13429 6.52488e-05 Final line search alpha, max atom move = 1 6.52488e-05 Iterations, force evaluations = 616 1232 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.343 | 11.343 | 11.343 | 0.0 | 89.93 Neigh | 0.2868 | 0.2868 | 0.2868 | 0.0 | 2.27 Comm | 0.18778 | 0.18778 | 0.18778 | 0.0 | 1.49 Output | 0.00034118 | 0.00034118 | 0.00034118 | 0.0 | 0.00 Modify | 0.0013971 | 0.0013971 | 0.0013971 | 0.0 | 0.01 Other | | 0.7932 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43390 ave 43390 max 43390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43390 Ave neighs/atom = 374.052 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 : 1757801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1757801 -404.53018 -404.53018 -80.916539 237.9487 -102.79965 -377.89867 -404.53018 0 1757900 -404.53059 -404.53059 -9.3269486 -0.09709188 -6.9746399 -20.909114 -404.53059 0 1758000 -404.5306 -404.5306 -1.5412127 -1.8052765 -1.0423444 -1.7760173 -404.5306 0 1758100 -404.5306 -404.5306 -0.7457089 -1.0351502 -0.4381236 -0.76385287 -404.5306 0 1758200 -404.5306 -404.5306 0.13834295 0.16945435 0.12654499 0.11902952 -404.5306 0 1758300 -404.5306 -404.5306 -0.0018270848 -0.00032235369 0.013074747 -0.018233647 -404.5306 0 1758400 -404.5306 -404.5306 0.0031866997 0.0018337689 -0.0017417937 0.009468124 -404.5306 0 1758500 -404.5306 -404.5306 -1.8134203e-05 0.0004040041 0.00017122682 -0.00062963353 -404.5306 0 1758600 -404.5306 -404.5306 9.7079377e-07 -1.5465449e-06 3.037965e-06 1.4209612e-06 -404.5306 0 1758700 -404.5306 -404.5306 8.0937732e-09 7.9221202e-08 -1.0660634e-08 -4.4279249e-08 -404.5306 0 1758800 -404.5306 -404.5306 1.0217472e-08 2.6248026e-08 -3.2692903e-09 7.6736801e-09 -404.5306 0 1758801 -404.5306 -404.5306 -4.4753791e-09 -1.3952982e-08 -8.408881e-09 8.9357255e-09 -404.5306 0 Loop time of 20.4278 on 1 procs for 1000 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.530176525 -404.530597639 -404.530597639 Force two-norm initial, final = 0.405297 2.11866e-11 Force max component initial, final = 0.322939 1.19217e-11 Final line search alpha, max atom move = 1 1.19217e-11 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.435 | 18.435 | 18.435 | 0.0 | 90.25 Neigh | 0.43686 | 0.43686 | 0.43686 | 0.0 | 2.14 Comm | 0.28245 | 0.28245 | 0.28245 | 0.0 | 1.38 Output | 0.00051308 | 0.00051308 | 0.00051308 | 0.0 | 0.00 Modify | 0.0227 | 0.0227 | 0.0227 | 0.0 | 0.11 Other | | 1.25 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43412 ave 43412 max 43412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43412 Ave neighs/atom = 374.241 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1758801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1758801 -404.58875 -404.58875 -107.57099 370.95625 -155.06116 -538.60807 -404.58875 0 1758900 -404.58963 -404.58963 -3.2529455 -2.5243565 -2.0658022 -5.1686779 -404.58963 0 1759000 -404.58965 -404.58965 2.0585998 1.2684445 4.9896102 -0.082255304 -404.58965 0 1759100 -404.58965 -404.58965 -0.060639344 -0.082962463 -0.6374547 0.53849913 -404.58965 0 1759200 -404.58965 -404.58965 -0.24613956 -0.084557546 0.22062481 -0.87448593 -404.58965 0 1759300 -404.58965 -404.58965 0.071316248 0.14460858 -0.0017943224 0.071134486 -404.58965 0 1759400 -404.58965 -404.58965 0.064041551 0.075842845 0.063868462 0.052413346 -404.58965 0 1759500 -404.58965 -404.58965 0.0095533542 -0.0058675036 0.018285679 0.016241887 -404.58965 0 1759556 -404.58965 -404.58965 0.015263601 0.011347689 0.012410927 0.022032185 -404.58965 0 Loop time of 16.0757 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 = -404.588749356 -404.589652712 -404.589652712 Force two-norm initial, final = 0.594201 2.37574e-05 Force max component initial, final = 0.460243 1.8828e-05 Final line search alpha, max atom move = 1 1.8828e-05 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.627 | 13.627 | 13.627 | 0.0 | 84.77 Neigh | 0.88732 | 0.88732 | 0.88732 | 0.0 | 5.52 Comm | 0.46492 | 0.46492 | 0.46492 | 0.0 | 2.89 Output | 0.020826 | 0.020826 | 0.020826 | 0.0 | 0.13 Modify | 0.022124 | 0.022124 | 0.022124 | 0.0 | 0.14 Other | | 1.054 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43408 ave 43408 max 43408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43408 Ave neighs/atom = 374.207 Neighbor list builds = 112 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1759556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1759556 -404.66356 -404.66356 -149.98492 458.61317 -203.24851 -705.31942 -404.66356 0 1759600 -404.66495 -404.66495 34.243716 41.748758 55.582152 5.4002392 -404.66495 0 1759700 -404.66504 -404.66504 9.3804405 9.8327863 20.461292 -2.1527565 -404.66504 0 1759800 -404.66505 -404.66505 -5.0984196 -3.2893807 -5.2459294 -6.7599488 -404.66505 0 1759900 -404.66505 -404.66505 3.1250751 3.1938413 2.5779014 3.6034827 -404.66505 0 1760000 -404.66505 -404.66505 0.034374128 -1.0189194 1.8536777 -0.73163592 -404.66505 0 1760100 -404.66505 -404.66505 -0.076063033 -0.12622937 -0.20802608 0.10606635 -404.66505 0 1760200 -404.66505 -404.66505 -0.028104126 -0.077238897 -0.11187169 0.10479821 -404.66505 0 1760300 -404.66505 -404.66505 -0.013040953 -0.01609979 -0.0027779037 -0.020245165 -404.66505 0 1760400 -404.66505 -404.66505 -0.0080788151 -0.0047768878 -0.0096743463 -0.0097852114 -404.66505 0 1760500 -404.66505 -404.66505 -0.0053878381 -0.0072973524 -0.0043772994 -0.0044888624 -404.66505 0 1760532 -404.66505 -404.66505 -0.0072033225 -0.0022153174 0.0010145729 -0.020409223 -404.66505 0 Loop time of 20.8216 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 = -404.663561267 -404.665053818 -404.665053818 Force two-norm initial, final = 0.764257 2.1041e-05 Force max component initial, final = 0.602638 1.74396e-05 Final line search alpha, max atom move = 1 1.74396e-05 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.976 | 17.976 | 17.976 | 0.0 | 86.33 Neigh | 1.174 | 1.174 | 1.174 | 0.0 | 5.64 Comm | 0.49367 | 0.49367 | 0.49367 | 0.0 | 2.37 Output | 0.00046921 | 0.00046921 | 0.00046921 | 0.0 | 0.00 Modify | 0.0022435 | 0.0022435 | 0.0022435 | 0.0 | 0.01 Other | | 1.175 | | | 5.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43440 ave 43440 max 43440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43440 Ave neighs/atom = 374.483 Neighbor list builds = 144 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 : 1760532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1760532 -404.75013 -404.75013 -161.44643 557.18049 -245.99379 -795.52599 -404.75013 0 1760600 -404.75202 -404.75202 -25.34606 -37.552653 -11.367908 -27.117621 -404.75202 0 1760700 -404.75209 -404.75209 -0.13588635 -0.52150459 0.79625025 -0.68240472 -404.75209 0 1760800 -404.75209 -404.75209 -1.3462782 -2.3672991 -0.23247219 -1.4390633 -404.75209 0 1760900 -404.75209 -404.75209 -0.3589309 -0.48858211 -0.27602793 -0.31218267 -404.75209 0 1761000 -404.75209 -404.75209 0.45143118 0.25218331 0.64141239 0.46069785 -404.75209 0 1761100 -404.75209 -404.75209 -0.04734988 0.075358738 -0.077458858 -0.13994952 -404.75209 0 1761200 -404.75209 -404.75209 0.0024030572 0.025347101 0.0080201169 -0.026158046 -404.75209 0 1761300 -404.75209 -404.75209 0.024174065 -0.017977338 0.035203842 0.055295691 -404.75209 0 1761400 -404.75209 -404.75209 0.0019538353 0.01357862 0.006768267 -0.014485381 -404.75209 0 1761500 -404.75209 -404.75209 -0.0065637621 0.00061196888 -0.0030242084 -0.017279047 -404.75209 0 1761600 -404.75209 -404.75209 -9.1374322e-05 -7.6490734e-05 -5.8915055e-06 -0.00019174073 -404.75209 0 1761700 -404.75209 -404.75209 -5.8205125e-08 -5.6205907e-07 4.6670782e-07 -7.9264124e-08 -404.75209 0 1761800 -404.75209 -404.75209 -1.513146e-08 -7.8318223e-08 8.0457902e-09 2.4878053e-08 -404.75209 0 1761834 -404.75209 -404.75209 -1.2605863e-08 -2.6042849e-08 -1.5553906e-08 3.7791669e-09 -404.75209 0 Loop time of 26.7962 on 1 procs for 1302 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.750127635 -404.752092146 -404.752092146 Force two-norm initial, final = 0.883993 2.84707e-11 Force max component initial, final = 0.679617 2.22393e-11 Final line search alpha, max atom move = 1 2.22393e-11 Iterations, force evaluations = 1302 2604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.904 | 23.904 | 23.904 | 0.0 | 89.21 Neigh | 0.62242 | 0.62242 | 0.62242 | 0.0 | 2.32 Comm | 0.63965 | 0.63965 | 0.63965 | 0.0 | 2.39 Output | 0.00070381 | 0.00070381 | 0.00070381 | 0.0 | 0.00 Modify | 0.019299 | 0.019299 | 0.019299 | 0.0 | 0.07 Other | | 1.61 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43468 ave 43468 max 43468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43468 Ave neighs/atom = 374.724 Neighbor list builds = 80 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1761834 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1761834 -404.84275 -404.84275 -181.1662 603.63911 -289.83392 -857.30378 -404.84275 0 1761900 -404.84489 -404.84489 -0.38723958 5.7807701 16.070028 -23.012516 -404.84489 0 1762000 -404.84501 -404.84501 2.5344461 1.6242685 3.4287473 2.5503225 -404.84501 0 1762100 -404.84501 -404.84501 -0.52948313 -3.0746172 1.7458089 -0.25964107 -404.84501 0 1762200 -404.84501 -404.84501 -1.7524218 -2.7365133 -1.0632965 -1.4574556 -404.84501 0 1762300 -404.84501 -404.84501 -0.2683194 -0.1964937 -0.3092959 -0.2991686 -404.84501 0 1762400 -404.84501 -404.84501 -0.3973437 0.24622217 -0.80297475 -0.63527852 -404.84501 0 1762500 -404.84501 -404.84501 0.35818581 0.50908762 0.3402315 0.22523831 -404.84501 0 1762600 -404.84501 -404.84501 -0.0057117925 -0.013511869 0.00030794298 -0.0039314513 -404.84501 0 1762700 -404.84501 -404.84501 -2.6899628e-05 -0.00073741439 0.00060837388 4.8341624e-05 -404.84501 0 1762800 -404.84501 -404.84501 -3.7888026e-06 -2.4334501e-05 -1.0127979e-05 2.3096071e-05 -404.84501 0 1762900 -404.84501 -404.84501 3.7210306e-08 6.9011834e-07 -3.1311496e-07 -2.6537246e-07 -404.84501 0 1763000 -404.84501 -404.84501 -1.9143679e-09 -1.9834247e-08 -6.4155108e-09 2.0506655e-08 -404.84501 0 1763019 -404.84501 -404.84501 1.6147207e-08 1.2588055e-08 -7.1540666e-09 4.3007631e-08 -404.84501 0 Loop time of 24.9222 on 1 procs for 1185 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.842747811 -404.845012986 -404.845012986 Force two-norm initial, final = 0.958333 4.01294e-11 Force max component initial, final = 0.732289 3.6741e-11 Final line search alpha, max atom move = 1 3.6741e-11 Iterations, force evaluations = 1185 2370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.679 | 21.679 | 21.679 | 0.0 | 86.99 Neigh | 1.0232 | 1.0232 | 1.0232 | 0.0 | 4.11 Comm | 0.59439 | 0.59439 | 0.59439 | 0.0 | 2.38 Output | 0.021045 | 0.021045 | 0.021045 | 0.0 | 0.08 Modify | 0.002718 | 0.002718 | 0.002718 | 0.0 | 0.01 Other | | 1.602 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43488 ave 43488 max 43488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43488 Ave neighs/atom = 374.897 Neighbor list builds = 126 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1763019 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1763019 -404.93356 -404.93356 -176.14247 619.20837 -314.20935 -833.42643 -404.93356 0 1763100 -404.93575 -404.93575 15.061206 29.556967 24.385453 -8.7588037 -404.93575 0 1763200 -404.93577 -404.93577 0.76493382 -1.9044439 0.73771423 3.4615311 -404.93577 0 1763300 -404.93578 -404.93578 2.6279491 -0.4345969 3.8998843 4.4185598 -404.93578 0 1763400 -404.93578 -404.93578 0.38459406 0.037923277 0.94769113 0.16816779 -404.93578 0 1763500 -404.93578 -404.93578 0.57633316 1.3177652 0.34945237 0.061781919 -404.93578 0 1763600 -404.93578 -404.93578 -0.0061549098 0.0021206371 -0.010843386 -0.0097419804 -404.93578 0 1763700 -404.93578 -404.93578 -3.2291963e-06 1.396563e-07 4.0615343e-05 -5.0442588e-05 -404.93578 0 1763798 -404.93578 -404.93578 2.0891388e-08 2.184726e-08 2.2536365e-08 1.8290541e-08 -404.93578 0 Loop time of 16.5335 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 = -404.93356094 -404.935775995 -404.935775995 Force two-norm initial, final = 0.954231 4.02882e-11 Force max component initial, final = 0.711781 1.92486e-11 Final line search alpha, max atom move = 1 1.92486e-11 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.434 | 14.434 | 14.434 | 0.0 | 87.30 Neigh | 0.76001 | 0.76001 | 0.76001 | 0.0 | 4.60 Comm | 0.5664 | 0.5664 | 0.5664 | 0.0 | 3.43 Output | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.00 Modify | 0.0017645 | 0.0017645 | 0.0017645 | 0.0 | 0.01 Other | | 0.7714 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43484 ave 43484 max 43484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43484 Ave neighs/atom = 374.862 Neighbor list builds = 97 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 : 1763798 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1763798 -405.01381 -405.01381 -146.6207 580.09344 -319.14134 -700.81421 -405.01381 0 1763800 -405.01404 -405.01404 -147.36975 -261.0145 -102.11846 -78.976291 -405.01404 0 1763900 -405.01549 -405.01549 -21.2247 -25.461227 -11.095331 -27.117541 -405.01549 0 1764000 -405.0155 -405.0155 -1.6188268 -1.6467886 0.73268396 -3.9423758 -405.0155 0 1764100 -405.0155 -405.0155 -0.58776328 0.41468065 -1.0300274 -1.1479431 -405.0155 0 1764200 -405.0155 -405.0155 -0.53426049 0.64776764 -1.521249 -0.72930008 -405.0155 0 1764300 -405.0155 -405.0155 0.015514479 0.032952229 0.044918672 -0.031327465 -405.0155 0 1764352 -405.0155 -405.0155 0.035890413 0.037565621 0.05905815 0.011047468 -405.0155 0 Loop time of 11.8099 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 = -405.01380767 -405.015500667 -405.015500667 Force two-norm initial, final = 0.847287 7.94648e-05 Force max component initial, final = 0.598374 5.0429e-05 Final line search alpha, max atom move = 1 5.0429e-05 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9782 | 9.9782 | 9.9782 | 0.0 | 84.49 Neigh | 0.68736 | 0.68736 | 0.68736 | 0.0 | 5.82 Comm | 0.34244 | 0.34244 | 0.34244 | 0.0 | 2.90 Output | 0.00028372 | 0.00028372 | 0.00028372 | 0.0 | 0.00 Modify | 0.0012939 | 0.0012939 | 0.0012939 | 0.0 | 0.01 Other | | 0.8003 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43468 ave 43468 max 43468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43468 Ave neighs/atom = 374.724 Neighbor list builds = 74 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1764352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1764352 -405.07341 -405.07341 -108.05322 510.3878 -316.32167 -518.2258 -405.07341 0 1764400 -405.07434 -405.07434 -31.665865 -15.673736 -77.643916 -1.6799443 -405.07434 0 1764500 -405.07437 -405.07437 -2.2691927 0.67774088 -8.3313556 0.84603651 -405.07437 0 1764600 -405.07437 -405.07437 0.7079933 2.8757371 1.6487242 -2.4004814 -405.07437 0 1764700 -405.07437 -405.07437 1.491564 0.34205368 -0.0026038166 4.1352422 -405.07437 0 1764800 -405.07437 -405.07437 -0.029419582 -0.050747067 0.060936845 -0.098448523 -405.07437 0 1764900 -405.07437 -405.07437 -0.026314002 -0.050593711 -0.025329638 -0.0030186571 -405.07437 0 1765000 -405.07437 -405.07437 0.00072405392 -0.0062204919 -0.0034903906 0.011883044 -405.07437 0 1765100 -405.07437 -405.07437 0.0044029236 0.0054544736 0.0027088911 0.0050454062 -405.07437 0 1765200 -405.07437 -405.07437 7.5238073e-07 3.233808e-06 -1.5512443e-06 5.7457847e-07 -405.07437 0 1765249 -405.07437 -405.07437 2.5097554e-08 3.5177882e-08 1.5674773e-08 2.4440007e-08 -405.07437 0 Loop time of 18.775 on 1 procs for 897 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.073405775 -405.07437465 -405.07437465 Force two-norm initial, final = 0.693483 4.07014e-11 Force max component initial, final = 0.442414 3.00203e-11 Final line search alpha, max atom move = 1 3.00203e-11 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.784 | 16.784 | 16.784 | 0.0 | 89.39 Neigh | 0.65106 | 0.65106 | 0.65106 | 0.0 | 3.47 Comm | 0.50021 | 0.50021 | 0.50021 | 0.0 | 2.66 Output | 0.00045609 | 0.00045609 | 0.00045609 | 0.0 | 0.00 Modify | 0.022491 | 0.022491 | 0.022491 | 0.0 | 0.12 Other | | 0.8172 | | | 4.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43460 ave 43460 max 43460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43460 Ave neighs/atom = 374.655 Neighbor list builds = 77 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 : 1765249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1765249 -405.10337 -405.10337 -63.081751 387.15266 -305.54982 -270.8481 -405.10337 0 1765300 -405.10367 -405.10367 3.6481472 1.7377364 11.416543 -2.209838 -405.10367 0 1765400 -405.10368 -405.10368 0.09518205 1.4827282 -1.6680169 0.47083489 -405.10368 0 1765500 -405.10369 -405.10369 0.02222622 -1.047361 -0.23295799 1.3469976 -405.10369 0 1765600 -405.10369 -405.10369 -0.26211084 0.14217933 -0.09784088 -0.83067096 -405.10369 0 1765700 -405.10369 -405.10369 0.0020561554 0.039439106 -0.011765788 -0.021504851 -405.10369 0 1765800 -405.10369 -405.10369 -0.001400546 0.00034932356 -0.0039908012 -0.0005601602 -405.10369 0 1765900 -405.10369 -405.10369 -2.2367922e-05 -2.9478724e-05 -8.5712911e-06 -2.905375e-05 -405.10369 0 1766000 -405.10369 -405.10369 3.0831306e-07 5.8791386e-07 1.2240072e-07 2.1462459e-07 -405.10369 0 1766051 -405.10369 -405.10369 -7.2158243e-09 -7.409572e-09 -8.4605536e-09 -5.7773472e-09 -405.10369 0 Loop time of 16.6042 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 = -405.103372481 -405.10368539 -405.10368539 Force two-norm initial, final = 0.486779 1.34056e-11 Force max component initial, final = 0.330487 7.22316e-12 Final line search alpha, max atom move = 1 7.22316e-12 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.65 | 14.65 | 14.65 | 0.0 | 88.23 Neigh | 0.35997 | 0.35997 | 0.35997 | 0.0 | 2.17 Comm | 0.42793 | 0.42793 | 0.42793 | 0.0 | 2.58 Output | 0.00040698 | 0.00040698 | 0.00040698 | 0.0 | 0.00 Modify | 0.042683 | 0.042683 | 0.042683 | 0.0 | 0.26 Other | | 1.124 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43442 ave 43442 max 43442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43442 Ave neighs/atom = 374.5 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1766051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1766051 -405.09704 -405.09704 18.531637 265.87125 -266.97782 56.701481 -405.09704 0 1766100 -405.09711 -405.09711 0.83822471 -8.492063 7.4457133 3.5610238 -405.09711 0 1766200 -405.09711 -405.09711 -0.93006993 2.6813157 -0.65584706 -4.8156785 -405.09711 0 1766300 -405.09712 -405.09712 0.17012101 0.41507322 5.2894975 -5.1942077 -405.09712 0 1766400 -405.09712 -405.09712 -0.15696895 -1.3909122 0.76419145 0.15581389 -405.09712 0 1766500 -405.09712 -405.09712 -0.19875998 0.12850264 -0.20769983 -0.51708273 -405.09712 0 1766600 -405.09712 -405.09712 -0.00085254621 9.5588605e-06 0.0021029348 -0.0046701323 -405.09712 0 1766700 -405.09712 -405.09712 -0.00015143822 0.00038112776 -0.0015359138 0.00070047141 -405.09712 0 1766800 -405.09712 -405.09712 -9.0963372e-07 -5.1805465e-07 -4.6015838e-07 -1.7506881e-06 -405.09712 0 1766900 -405.09712 -405.09712 1.5784069e-08 2.526018e-08 1.2161044e-09 2.0875922e-08 -405.09712 0 1766969 -405.09712 -405.09712 -4.6988109e-09 2.0200025e-09 -1.4852702e-08 -1.2637335e-09 -405.09712 0 Loop time of 18.6451 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 = -405.097043771 -405.097115887 -405.097115887 Force two-norm initial, final = 0.326836 1.2938e-11 Force max component initial, final = 0.227891 1.26802e-11 Final line search alpha, max atom move = 1 1.26802e-11 Iterations, force evaluations = 918 1836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.922 | 16.922 | 16.922 | 0.0 | 90.76 Neigh | 0.12717 | 0.12717 | 0.12717 | 0.0 | 0.68 Comm | 0.42164 | 0.42164 | 0.42164 | 0.0 | 2.26 Output | 0.00042295 | 0.00042295 | 0.00042295 | 0.0 | 0.00 Modify | 0.0020683 | 0.0020683 | 0.0020683 | 0.0 | 0.01 Other | | 1.171 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 18 Dangerous builds = 10 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1766969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1766969 -405.05168 -405.05168 90.49318 80.172506 -204.72629 396.03333 -405.05168 0 1767000 -405.0522 -405.0522 -14.323841 -23.38782 -10.306006 -9.2776962 -405.0522 0 1767100 -405.05224 -405.05224 1.9521774 4.0963859 0.24124403 1.5189024 -405.05224 0 1767200 -405.05224 -405.05224 2.71958 3.781015 1.6561326 2.7215924 -405.05224 0 1767300 -405.05224 -405.05224 -1.9943335 -3.5358459 -0.81426528 -1.6328894 -405.05224 0 1767400 -405.05224 -405.05224 0.38090123 0.36894317 0.15388286 0.61987767 -405.05224 0 1767500 -405.05224 -405.05224 0.38417755 0.19197792 0.30305988 0.65749485 -405.05224 0 1767600 -405.05224 -405.05224 0.01789927 0.0076441315 0.011423886 0.034629794 -405.05224 0 1767700 -405.05224 -405.05224 4.1095516e-05 -0.00010897778 -0.0001075192 0.00033978352 -405.05224 0 1767800 -405.05224 -405.05224 6.5525057e-09 4.6715027e-07 3.6140823e-07 -8.0890099e-07 -405.05224 0 1767850 -405.05224 -405.05224 3.5767589e-09 4.619588e-09 5.7622992e-09 3.4838939e-10 -405.05224 0 Loop time of 18.0902 on 1 procs for 881 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.051683083 -405.052242411 -405.052242411 Force two-norm initial, final = 0.404595 1.01098e-11 Force max component initial, final = 0.338056 4.91954e-12 Final line search alpha, max atom move = 1 4.91954e-12 Iterations, force evaluations = 881 1762 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.067 | 16.067 | 16.067 | 0.0 | 88.81 Neigh | 0.44446 | 0.44446 | 0.44446 | 0.0 | 2.46 Comm | 0.3354 | 0.3354 | 0.3354 | 0.0 | 1.85 Output | 0.00042176 | 0.00042176 | 0.00042176 | 0.0 | 0.00 Modify | 0.0020022 | 0.0020022 | 0.0020022 | 0.0 | 0.01 Other | | 1.241 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 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 : 1767850 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1767850 -404.9696 -404.9696 153.50926 -91.351642 -182.45239 734.33181 -404.9696 0 1767900 -404.97123 -404.97123 -46.117321 -153.41815 23.894681 -8.8284961 -404.97123 0 1768000 -404.97132 -404.97132 -0.18859659 -8.2997215 -3.3791004 11.113032 -404.97132 0 1768100 -404.97133 -404.97133 -1.7979414 -0.013583478 -0.55689557 -4.823345 -404.97133 0 1768200 -404.97133 -404.97133 -1.4119338 -1.2162582 -0.66364734 -2.355896 -404.97133 0 1768300 -404.97133 -404.97133 0.11803849 3.6480572 0.53437805 -3.8283197 -404.97133 0 1768400 -404.97133 -404.97133 -0.029666 -0.21334086 0.016964172 0.10737869 -404.97133 0 1768500 -404.97133 -404.97133 0.16029124 0.14680101 0.13963271 0.19444 -404.97133 0 1768600 -404.97133 -404.97133 0.02732127 0.0062622236 0.11227222 -0.036570637 -404.97133 0 1768700 -404.97133 -404.97133 0.02151223 0.02045243 0.025313696 0.018770565 -404.97133 0 1768800 -404.97133 -404.97133 -0.0045960831 -0.0020811112 -0.0036810337 -0.0080261044 -404.97133 0 1768900 -404.97133 -404.97133 -0.001418304 -0.00058914077 0.0022471763 -0.0059129476 -404.97133 0 1768902 -404.97133 -404.97133 -0.00092538257 -0.0029220767 -0.0026958944 0.0028418234 -404.97133 0 Loop time of 21.8255 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 = -404.969597878 -404.971326059 -404.971326059 Force two-norm initial, final = 0.684527 5.68514e-06 Force max component initial, final = 0.626876 2.495e-06 Final line search alpha, max atom move = 1 2.495e-06 Iterations, force evaluations = 1052 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.139 | 19.139 | 19.139 | 0.0 | 87.69 Neigh | 0.63475 | 0.63475 | 0.63475 | 0.0 | 2.91 Comm | 0.39729 | 0.39729 | 0.39729 | 0.0 | 1.82 Output | 0.00055718 | 0.00055718 | 0.00055718 | 0.0 | 0.00 Modify | 0.022813 | 0.022813 | 0.022813 | 0.0 | 0.10 Other | | 1.631 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 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 : 1768902 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1768902 -404.85745 -404.85745 227.49547 -248.57419 -112.86336 1043.9239 -404.85745 0 1769000 -404.86063 -404.86063 10.042624 12.534148 14.044408 3.5493171 -404.86063 0 1769100 -404.86068 -404.86068 3.6982284 -3.1690244 3.8780873 10.385622 -404.86068 0 1769200 -404.86068 -404.86068 -5.2519478 -3.8791193 -6.0882061 -5.7885181 -404.86068 0 1769300 -404.86068 -404.86068 -1.424546 -1.9347428 0.40753878 -2.7464341 -404.86068 0 1769400 -404.86068 -404.86068 -0.59592044 -0.22728218 -0.4665023 -1.0939768 -404.86068 0 1769500 -404.86068 -404.86068 -0.013690159 0.011780146 -0.055097489 0.0022468665 -404.86068 0 1769600 -404.86068 -404.86068 0.03729384 0.045475289 0.032317539 0.03408869 -404.86068 0 1769700 -404.86068 -404.86068 0.0077766294 0.0057034203 0.0015789205 0.016047547 -404.86068 0 1769773 -404.86068 -404.86068 4.3356696e-05 -0.0063169312 0.011339728 -0.004892727 -404.86068 0 Loop time of 18.7387 on 1 procs for 871 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.857446393 -404.860677293 -404.860677293 Force two-norm initial, final = 0.967206 1.35811e-05 Force max component initial, final = 0.891279 9.68337e-06 Final line search alpha, max atom move = 1 9.68337e-06 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.218 | 16.218 | 16.218 | 0.0 | 86.55 Neigh | 1.227 | 1.227 | 1.227 | 0.0 | 6.55 Comm | 0.3938 | 0.3938 | 0.3938 | 0.0 | 2.10 Output | 0.00037932 | 0.00037932 | 0.00037932 | 0.0 | 0.00 Modify | 0.022403 | 0.022403 | 0.022403 | 0.0 | 0.12 Other | | 0.8775 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43446 ave 43446 max 43446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43446 Ave neighs/atom = 374.534 Neighbor list builds = 136 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1769773 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1769773 -404.72457 -404.72457 251.60458 -408.93118 -81.324623 1245.0695 -404.72457 0 1769800 -404.7288 -404.7288 91.071502 129.44308 87.344376 56.427048 -404.7288 0 1769900 -404.72909 -404.72909 11.239943 17.271298 2.5125241 13.936006 -404.72909 0 1770000 -404.72909 -404.72909 -6.5592268 -19.038681 -1.2489406 0.60994137 -404.72909 0 1770100 -404.7291 -404.7291 -0.2324766 -0.83101105 -0.11747792 0.25105916 -404.7291 0 1770200 -404.7291 -404.7291 0.28550998 -0.14383304 -0.13318578 1.1335487 -404.7291 0 1770300 -404.7291 -404.7291 0.25226247 -0.0053339635 -0.052226952 0.81434834 -404.7291 0 1770400 -404.7291 -404.7291 0.19541883 -0.0051696069 -0.018634309 0.61006041 -404.7291 0 1770500 -404.7291 -404.7291 0.1237843 0.34171283 0.021377764 0.0082622943 -404.7291 0 1770600 -404.7291 -404.7291 0.0057766834 -0.0032252004 -0.00047505816 0.021030309 -404.7291 0 1770700 -404.7291 -404.7291 -0.006654611 -0.00045286481 0.013259057 -0.032770025 -404.7291 0 1770746 -404.7291 -404.7291 0.010101348 -0.0012655316 0.0090974329 0.022472143 -404.7291 0 Loop time of 20.6141 on 1 procs for 973 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.724565754 -404.729096841 -404.729096841 Force two-norm initial, final = 1.17528 2.23746e-05 Force max component initial, final = 1.06321 1.9186e-05 Final line search alpha, max atom move = 1 1.9186e-05 Iterations, force evaluations = 973 1946 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.884 | 17.884 | 17.884 | 0.0 | 86.75 Neigh | 0.93298 | 0.93298 | 0.93298 | 0.0 | 4.53 Comm | 0.55175 | 0.55175 | 0.55175 | 0.0 | 2.68 Output | 0.00047374 | 0.00047374 | 0.00047374 | 0.0 | 0.00 Modify | 0.0022335 | 0.0022335 | 0.0022335 | 0.0 | 0.01 Other | | 1.243 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43419 ave 43419 max 43419 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43419 Ave neighs/atom = 374.302 Neighbor list builds = 112 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1770746 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1770746 -404.58093 -404.58093 285.05717 -506.24151 -39.575706 1400.9887 -404.58093 0 1770800 -404.58622 -404.58622 -22.801831 -74.627966 -10.574644 16.797117 -404.58622 0 1770900 -404.58635 -404.58635 8.8024046 23.945596 0.59101429 1.870604 -404.58635 0 1771000 -404.58636 -404.58636 2.5220662 -0.21176846 0.78466441 6.9933028 -404.58636 0 1771100 -404.58636 -404.58636 -1.6222016 -2.4891402 -1.012614 -1.3648505 -404.58636 0 1771200 -404.58636 -404.58636 0.26268172 0.80809642 0.090764213 -0.11081547 -404.58636 0 1771300 -404.58636 -404.58636 -0.058134345 -0.04316549 -0.044072982 -0.087164564 -404.58636 0 1771400 -404.58636 -404.58636 -0.024471618 -0.064117043 -0.044343649 0.035045839 -404.58636 0 1771500 -404.58636 -404.58636 0.02255737 0.016115377 0.027693182 0.023863552 -404.58636 0 1771600 -404.58636 -404.58636 -0.0010314049 -0.00067257877 0.003487451 -0.0059090871 -404.58636 0 1771700 -404.58636 -404.58636 -0.0089273063 -0.023125366 -0.015736914 0.012080361 -404.58636 0 1771757 -404.58636 -404.58636 0.0016527624 -0.0020024417 0.0017971476 0.0051635812 -404.58636 0 Loop time of 21.2304 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 = -404.58092946 -404.586360194 -404.586360194 Force two-norm initial, final = 1.33003 5.85372e-06 Force max component initial, final = 1.1966 4.40938e-06 Final line search alpha, max atom move = 1 4.40938e-06 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.39 | 18.39 | 18.39 | 0.0 | 86.62 Neigh | 0.88355 | 0.88355 | 0.88355 | 0.0 | 4.16 Comm | 0.5036 | 0.5036 | 0.5036 | 0.0 | 2.37 Output | 0.01677 | 0.01677 | 0.01677 | 0.0 | 0.08 Modify | 0.0023201 | 0.0023201 | 0.0023201 | 0.0 | 0.01 Other | | 1.434 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43403 ave 43403 max 43403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43403 Ave neighs/atom = 374.164 Neighbor list builds = 100 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1771757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1771757 -404.43595 -404.43595 285.35136 -553.41264 -13.710326 1423.177 -404.43595 0 1771800 -404.44136 -404.44136 -8.4081201 -15.737895 8.7547159 -18.241181 -404.44136 0 1771900 -404.4415 -404.4415 -5.5177862 -7.5574195 -9.6651434 0.66920432 -404.4415 0 1772000 -404.44151 -404.44151 6.4257376 3.3629348 7.6518136 8.2624643 -404.44151 0 1772100 -404.44151 -404.44151 0.49600907 1.5980972 0.4627937 -0.57286371 -404.44151 0 1772200 -404.44151 -404.44151 -0.11830163 0.67563558 -0.75873611 -0.27180436 -404.44151 0 1772300 -404.44151 -404.44151 -0.20874157 -1.0905386 0.81565882 -0.35134493 -404.44151 0 1772400 -404.44151 -404.44151 -0.3063208 -0.28600425 -0.39767586 -0.2352823 -404.44151 0 1772500 -404.44151 -404.44151 -0.1748357 -0.072396308 -0.074950788 -0.37716 -404.44151 0 1772600 -404.44151 -404.44151 0.083209452 0.11495788 0.11725218 0.017418299 -404.44151 0 1772618 -404.44151 -404.44151 -0.061498882 -0.080446918 -0.081853905 -0.022195822 -404.44151 0 Loop time of 18.2793 on 1 procs for 861 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.435954808 -404.441508971 -404.441508971 Force two-norm initial, final = 1.36264 0.000101348 Force max component initial, final = 1.21584 6.9941e-05 Final line search alpha, max atom move = 1 6.9941e-05 Iterations, force evaluations = 861 1722 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.518 | 15.518 | 15.518 | 0.0 | 84.89 Neigh | 0.89885 | 0.89885 | 0.89885 | 0.0 | 4.92 Comm | 0.53306 | 0.53306 | 0.53306 | 0.0 | 2.92 Output | 0.00044775 | 0.00044775 | 0.00044775 | 0.0 | 0.00 Modify | 0.0019801 | 0.0019801 | 0.0019801 | 0.0 | 0.01 Other | | 1.327 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43346 ave 43346 max 43346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43346 Ave neighs/atom = 373.672 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 : 1772618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1772618 -404.29742 -404.29742 269.30957 -574.56009 12.424762 1370.064 -404.29742 0 1772700 -404.30242 -404.30242 -30.986313 -21.411508 -85.084886 13.537455 -404.30242 0 1772800 -404.3025 -404.3025 -4.6681356 -6.4192876 3.8416872 -11.426806 -404.3025 0 1772900 -404.30251 -404.30251 0.0012067683 -0.37087032 3.9096554 -3.5351648 -404.30251 0 1773000 -404.30251 -404.30251 -0.076874461 -0.43532832 -1.3729678 1.5776727 -404.30251 0 1773100 -404.30251 -404.30251 -0.038244032 0.16372624 0.066994377 -0.34545271 -404.30251 0 1773200 -404.30251 -404.30251 -0.053844972 0.22901299 -0.088667049 -0.30188086 -404.30251 0 1773300 -404.30251 -404.30251 0.025864699 0.022434425 0.022300169 0.032859505 -404.30251 0 1773389 -404.30251 -404.30251 0.039178289 0.039386838 0.037743718 0.040404311 -404.30251 0 Loop time of 16.7831 on 1 procs for 771 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.297424695 -404.302506052 -404.302506052 Force two-norm initial, final = 1.32485 5.83295e-05 Force max component initial, final = 1.17076 3.45207e-05 Final line search alpha, max atom move = 1 3.45207e-05 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.925 | 13.925 | 13.925 | 0.0 | 82.97 Neigh | 1.2561 | 1.2561 | 1.2561 | 0.0 | 7.48 Comm | 0.44856 | 0.44856 | 0.44856 | 0.0 | 2.67 Output | 0.0003612 | 0.0003612 | 0.0003612 | 0.0 | 0.00 Modify | 0.022225 | 0.022225 | 0.022225 | 0.0 | 0.13 Other | | 1.131 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 Neighbor list builds = 142 Dangerous builds = 85 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1773389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1773389 -404.17122 -404.17122 262.71867 -536.1338 41.252134 1283.0377 -404.17122 0 1773400 -404.1746 -404.1746 51.496109 36.877398 170.59508 -52.984145 -404.1746 0 1773500 -404.17549 -404.17549 -9.311027 5.0815733 -16.901081 -16.113574 -404.17549 0 1773600 -404.17551 -404.17551 -1.2721818 -5.8063325 -2.0487322 4.0385193 -404.17551 0 1773700 -404.17551 -404.17551 0.303593 -1.3816335 1.2886221 1.0037904 -404.17551 0 1773800 -404.17551 -404.17551 -1.8930893 -5.4800948 -3.3544515 3.1552784 -404.17551 0 1773900 -404.17551 -404.17551 0.022403786 -0.49572331 -0.66835597 1.2312906 -404.17551 0 1774000 -404.17551 -404.17551 -0.3835292 -0.52033832 -0.50407256 -0.12617674 -404.17551 0 1774100 -404.17551 -404.17551 0.389598 0.65944942 0.66896348 -0.15961891 -404.17551 0 1774200 -404.17551 -404.17551 -0.070485089 0.03119466 -0.53066702 0.28801709 -404.17551 0 1774300 -404.17551 -404.17551 -0.10745826 -0.18397002 -0.18662683 0.048222064 -404.17551 0 1774400 -404.17551 -404.17551 -0.02610194 -0.02104407 -0.073871317 0.016609566 -404.17551 0 1774462 -404.17551 -404.17551 -0.019271516 -0.00077005975 -0.00051470593 -0.056529781 -404.17551 0 Loop time of 22.4682 on 1 procs for 1073 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.171220406 -404.175512175 -404.175512175 Force two-norm initial, final = 1.23871 4.90229e-05 Force max component initial, final = 1.09669 4.83128e-05 Final line search alpha, max atom move = 1 4.83128e-05 Iterations, force evaluations = 1073 2146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.672 | 19.672 | 19.672 | 0.0 | 87.55 Neigh | 0.85055 | 0.85055 | 0.85055 | 0.0 | 3.79 Comm | 0.61555 | 0.61555 | 0.61555 | 0.0 | 2.74 Output | 0.00055766 | 0.00055766 | 0.00055766 | 0.0 | 0.00 Modify | 0.0025244 | 0.0025244 | 0.0025244 | 0.0 | 0.01 Other | | 1.327 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 100 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1774462 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1774462 -404.06215 -404.06215 227.05034 -477.45162 39.05989 1119.5427 -404.06215 0 1774500 -404.06519 -404.06519 11.907267 -18.360102 5.0925419 48.989362 -404.06519 0 1774600 -404.06537 -404.06537 4.8444467 11.885536 6.1177326 -3.4699287 -404.06537 0 1774700 -404.06538 -404.06538 1.3964077 0.3619964 -1.8463321 5.6735589 -404.06538 0 1774800 -404.06539 -404.06539 4.1375639 0.68574486 7.4195205 4.3074262 -404.06539 0 1774900 -404.06539 -404.06539 1.8340807 0.37465242 2.713053 2.4145368 -404.06539 0 1775000 -404.06539 -404.06539 -0.77867348 -2.5620157 0.055010493 0.17098481 -404.06539 0 1775100 -404.06539 -404.06539 0.21765274 -0.7249062 0.75159822 0.62626621 -404.06539 0 1775200 -404.06539 -404.06539 -0.0052689717 -0.016867346 -0.004770599 0.0058310298 -404.06539 0 1775298 -404.06539 -404.06539 -0.0054872078 -0.0081596643 -0.0023253286 -0.0059766304 -404.06539 0 Loop time of 17.7019 on 1 procs for 836 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.062154214 -404.065386181 -404.065386181 Force two-norm initial, final = 1.0836 1.00207e-05 Force max component initial, final = 0.957169 6.97912e-06 Final line search alpha, max atom move = 1 6.97912e-06 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.405 | 15.405 | 15.405 | 0.0 | 87.03 Neigh | 0.97737 | 0.97737 | 0.97737 | 0.0 | 5.52 Comm | 0.38052 | 0.38052 | 0.38052 | 0.0 | 2.15 Output | 0.00039244 | 0.00039244 | 0.00039244 | 0.0 | 0.00 Modify | 0.0019944 | 0.0019944 | 0.0019944 | 0.0 | 0.01 Other | | 0.9364 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 Neighbor list builds = 104 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1775298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1775298 -403.97365 -403.97365 177.08874 -401.10687 22.338418 910.03468 -403.97365 0 1775300 -403.97388 -403.97388 194.86027 332.12345 216.64273 35.814621 -403.97388 0 1775400 -403.97575 -403.97575 -0.99873998 0.96434409 -5.5617317 1.6011677 -403.97575 0 1775500 -403.97577 -403.97577 -2.6420031 3.8013704 -9.7489077 -1.9784722 -403.97577 0 1775600 -403.97577 -403.97577 -0.94809319 -1.2835709 0.78402842 -2.3447371 -403.97577 0 1775700 -403.97577 -403.97577 0.50350976 0.82167335 0.50649694 0.18235899 -403.97577 0 1775800 -403.97577 -403.97577 -0.0010812357 0.043016222 -0.021046583 -0.025213346 -403.97577 0 1775900 -403.97577 -403.97577 0.014602503 0.0076515932 0.055691827 -0.019535911 -403.97577 0 1776000 -403.97577 -403.97577 0.00046467764 0.00062246897 0.0009845698 -0.00021300585 -403.97577 0 1776100 -403.97577 -403.97577 2.4732381e-08 -1.6911334e-08 2.7218069e-07 -1.8107222e-07 -403.97577 0 1776169 -403.97577 -403.97577 1.7212663e-08 1.0846217e-07 -9.6150855e-08 3.9326677e-08 -403.97577 0 Loop time of 18.181 on 1 procs for 871 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.973650667 -403.975768815 -403.975768815 Force two-norm initial, final = 0.884866 1.29171e-10 Force max component initial, final = 0.778222 9.2783e-11 Final line search alpha, max atom move = 1 9.2783e-11 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.046 | 16.046 | 16.046 | 0.0 | 88.25 Neigh | 0.69886 | 0.69886 | 0.69886 | 0.0 | 3.84 Comm | 0.43014 | 0.43014 | 0.43014 | 0.0 | 2.37 Output | 0.00045037 | 0.00045037 | 0.00045037 | 0.0 | 0.00 Modify | 0.042781 | 0.042781 | 0.042781 | 0.0 | 0.24 Other | | 0.9632 | | | 5.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43230 ave 43230 max 43230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43230 Ave neighs/atom = 372.672 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 : 1776169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1776169 -403.90803 -403.90803 133.83165 -301.59316 20.144995 682.94313 -403.90803 0 1776200 -403.90913 -403.90913 -90.329844 -110.46805 -65.529238 -94.992249 -403.90913 0 1776300 -403.90921 -403.90921 -2.7025079 8.1182388 -11.872634 -4.3531288 -403.90921 0 1776400 -403.90921 -403.90921 0.40848661 0.15701223 -0.061535034 1.1299826 -403.90921 0 1776500 -403.90921 -403.90921 0.3363207 -1.2386449 1.134268 1.113339 -403.90921 0 1776600 -403.90921 -403.90921 0.20888121 -0.020596961 0.60533519 0.041905402 -403.90921 0 1776700 -403.90921 -403.90921 -0.026630151 -0.21630938 -0.01770867 0.1541276 -403.90921 0 1776800 -403.90921 -403.90921 -0.029653608 -0.1122616 -0.042435308 0.065736085 -403.90921 0 1776900 -403.90921 -403.90921 6.2805367e-05 -0.00042577281 -0.00036878614 0.00098297506 -403.90921 0 1777000 -403.90921 -403.90921 5.612861e-07 -2.0205798e-07 1.6317624e-06 2.5415383e-07 -403.90921 0 1777059 -403.90921 -403.90921 -3.8683478e-10 3.308906e-09 -8.8432564e-10 -3.5850847e-09 -403.90921 0 Loop time of 18.3932 on 1 procs for 890 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.908033753 -403.909211547 -403.909211547 Force two-norm initial, final = 0.663853 1.15016e-11 Force max component initial, final = 0.584129 3.06617e-12 Final line search alpha, max atom move = 1 3.06617e-12 Iterations, force evaluations = 890 1780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.444 | 16.444 | 16.444 | 0.0 | 89.40 Neigh | 0.51443 | 0.51443 | 0.51443 | 0.0 | 2.80 Comm | 0.35125 | 0.35125 | 0.35125 | 0.0 | 1.91 Output | 0.00043082 | 0.00043082 | 0.00043082 | 0.0 | 0.00 Modify | 0.022425 | 0.022425 | 0.022425 | 0.0 | 0.12 Other | | 1.061 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1777059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1777059 -403.86671 -403.86671 93.860766 -180.82588 18.701416 443.70676 -403.86671 0 1777100 -403.86717 -403.86717 7.2923049 1.3300432 2.2468866 18.299985 -403.86717 0 1777200 -403.86719 -403.86719 -7.5765208 -7.2867911 -1.9195646 -13.523207 -403.86719 0 1777300 -403.8672 -403.8672 1.0725168 2.4209482 1.6123179 -0.81571563 -403.8672 0 1777400 -403.8672 -403.8672 -0.4151915 -0.85209183 -0.67334295 0.27986029 -403.8672 0 1777500 -403.8672 -403.8672 -0.50844016 -0.33324385 -1.2057929 0.013716284 -403.8672 0 1777600 -403.8672 -403.8672 0.025555194 0.05271899 -0.089055795 0.11300239 -403.8672 0 1777700 -403.8672 -403.8672 0.0041237938 0.0040108696 -0.026147114 0.034507626 -403.8672 0 1777800 -403.8672 -403.8672 0.0082187316 -0.0092877367 -0.03280291 0.066746841 -403.8672 0 1777900 -403.8672 -403.8672 1.7498963e-07 -3.289467e-06 3.0141342e-06 8.0030168e-07 -403.8672 0 1778000 -403.8672 -403.8672 -1.4513862e-09 1.7185999e-08 -3.1682066e-08 1.0141909e-08 -403.8672 0 1778036 -403.8672 -403.8672 1.5598869e-08 2.1532765e-08 1.4462867e-08 1.0800976e-08 -403.8672 0 Loop time of 20.6952 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 = -403.866712453 -403.867196713 -403.867196713 Force two-norm initial, final = 0.425957 3.15034e-11 Force max component initial, final = 0.379556 1.84224e-11 Final line search alpha, max atom move = 1 1.84224e-11 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.808 | 17.808 | 17.808 | 0.0 | 86.05 Neigh | 1.0111 | 1.0111 | 1.0111 | 0.0 | 4.89 Comm | 0.52489 | 0.52489 | 0.52489 | 0.0 | 2.54 Output | 0.00048232 | 0.00048232 | 0.00048232 | 0.0 | 0.00 Modify | 0.0021753 | 0.0021753 | 0.0021753 | 0.0 | 0.01 Other | | 1.349 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 Neighbor list builds = 134 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 : 1778036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1778036 -403.85063 -403.85063 48.766127 -61.026125 13.600746 193.72376 -403.85063 0 1778100 -403.85072 -403.85072 2.9540061 6.74518 -1.1189626 3.2358009 -403.85072 0 1778200 -403.85072 -403.85072 -1.1073311 2.3629364 -2.186149 -3.4987806 -403.85072 0 1778300 -403.85072 -403.85072 0.57498928 1.0748201 -0.44593104 1.0960788 -403.85072 0 1778400 -403.85072 -403.85072 -0.3710047 -0.85191034 -0.4126421 0.15153835 -403.85072 0 1778500 -403.85072 -403.85072 0.011160004 0.002761004 0.0032755396 0.027443468 -403.85072 0 1778600 -403.85072 -403.85072 0.0012349985 -0.0030298412 -0.004169521 0.010904358 -403.85072 0 1778700 -403.85072 -403.85072 -0.0047337207 -0.0080088268 -0.0051020778 -0.0010902575 -403.85072 0 1778800 -403.85072 -403.85072 -2.6593265e-07 -9.443316e-07 2.4171919e-07 -9.5185543e-08 -403.85072 0 1778900 -403.85072 -403.85072 -4.2623456e-09 -2.2469525e-09 2.1948354e-08 -3.2488438e-08 -403.85072 0 1778993 -403.85072 -403.85072 -1.6669976e-09 -9.0845096e-11 3.398638e-11 -4.9441339e-09 -403.85072 0 Loop time of 19.2035 on 1 procs for 957 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.850629012 -403.850722713 -403.850722713 Force two-norm initial, final = 0.180881 6.59502e-12 Force max component initial, final = 0.16573 4.22966e-12 Final line search alpha, max atom move = 1 4.22966e-12 Iterations, force evaluations = 957 1914 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.446 | 17.446 | 17.446 | 0.0 | 90.85 Neigh | 0.054686 | 0.054686 | 0.054686 | 0.0 | 0.28 Comm | 0.5475 | 0.5475 | 0.5475 | 0.0 | 2.85 Output | 0.00044417 | 0.00044417 | 0.00044417 | 0.0 | 0.00 Modify | 0.022562 | 0.022562 | 0.022562 | 0.0 | 0.12 Other | | 1.132 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 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 : 1778993 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1778993 -403.85997 -403.85997 -8.4634757 56.061468 -2.944142 -78.507754 -403.85997 0 1779000 -403.86 -403.86 4.8208994 9.8430406 22.430313 -17.810655 -403.86 0 1779100 -403.86001 -403.86001 0.083184128 2.1751929 1.7874794 -3.7131199 -403.86001 0 1779200 -403.86001 -403.86001 -2.2844275 -4.4681587 -4.0641955 1.6790717 -403.86001 0 1779300 -403.86001 -403.86001 -0.059189946 -0.86596225 -1.0926043 1.7809967 -403.86001 0 1779400 -403.86001 -403.86001 -0.12866361 -0.11233946 -0.094448545 -0.17920283 -403.86001 0 1779500 -403.86001 -403.86001 -0.040058563 -0.050295182 -0.052117902 -0.017762606 -403.86001 0 1779600 -403.86001 -403.86001 0.0055260158 0.034910746 0.035693772 -0.054026471 -403.86001 0 1779700 -403.86001 -403.86001 -0.00014503992 -0.00019449569 -0.00024534733 4.7232438e-06 -403.86001 0 1779800 -403.86001 -403.86001 -2.0604856e-08 -2.0209679e-07 3.6221818e-07 -2.2193595e-07 -403.86001 0 1779900 -403.86001 -403.86001 1.6230952e-08 -1.1011539e-07 9.838612e-08 6.042213e-08 -403.86001 0 1780000 -403.86001 -403.86001 -1.4545126e-08 -2.8036092e-08 -1.5002918e-08 -5.9636716e-10 -403.86001 0 1780064 -403.86001 -403.86001 -1.3563859e-09 -3.4396192e-09 -1.2786233e-09 6.4908461e-10 -403.86001 0 Loop time of 21.5677 on 1 procs for 1071 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.859973961 -403.860010832 -403.860010832 Force two-norm initial, final = 0.0884803 4.62031e-12 Force max component initial, final = 0.0671662 2.94263e-12 Final line search alpha, max atom move = 1 2.94263e-12 Iterations, force evaluations = 1071 2142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.405 | 19.405 | 19.405 | 0.0 | 89.97 Neigh | 0.14646 | 0.14646 | 0.14646 | 0.0 | 0.68 Comm | 0.54165 | 0.54165 | 0.54165 | 0.0 | 2.51 Output | 0.020871 | 0.020871 | 0.020871 | 0.0 | 0.10 Modify | 0.01866 | 0.01866 | 0.01866 | 0.0 | 0.09 Other | | 1.435 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43308 ave 43308 max 43308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43308 Ave neighs/atom = 373.345 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 : 1780064 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1780064 -403.8947 -403.8947 -65.361892 156.03042 -11.922959 -340.19313 -403.8947 0 1780100 -403.89501 -403.89501 1.7326973 15.469254 -57.260379 46.989217 -403.89501 0 1780200 -403.89503 -403.89503 -2.25594 -2.8291753 -4.4052273 0.46658246 -403.89503 0 1780300 -403.89503 -403.89503 -0.90397745 -2.0282006 -0.15302574 -0.53070606 -403.89503 0 1780400 -403.89503 -403.89503 1.0287401 1.4250672 1.485734 0.17541903 -403.89503 0 1780500 -403.89503 -403.89503 0.18000502 0.94997052 0.3006373 -0.71059276 -403.89503 0 1780600 -403.89503 -403.89503 0.0086148086 -0.0061790845 -0.070817857 0.10284137 -403.89503 0 1780700 -403.89503 -403.89503 0.00029925157 0.0006295699 0.00012485284 0.00014333198 -403.89503 0 1780800 -403.89503 -403.89503 -2.164533e-06 -1.2821675e-06 -1.4239805e-06 -3.7874509e-06 -403.89503 0 1780897 -403.89503 -403.89503 -2.2530818e-08 1.2931136e-08 -2.8725961e-08 -5.1797628e-08 -403.89503 0 Loop time of 17.0473 on 1 procs for 833 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.894704804 -403.895029606 -403.895029606 Force two-norm initial, final = 0.334039 5.32465e-11 Force max component initial, final = 0.291044 4.43156e-11 Final line search alpha, max atom move = 1 4.43156e-11 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.045 | 15.045 | 15.045 | 0.0 | 88.26 Neigh | 0.44901 | 0.44901 | 0.44901 | 0.0 | 2.63 Comm | 0.58286 | 0.58286 | 0.58286 | 0.0 | 3.42 Output | 0.00041366 | 0.00041366 | 0.00041366 | 0.0 | 0.00 Modify | 0.022336 | 0.022336 | 0.022336 | 0.0 | 0.13 Other | | 0.9473 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43324 ave 43324 max 43324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43324 Ave neighs/atom = 373.483 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 : 1780897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1780897 -403.95401 -403.95401 -122.67716 250.41592 -18.737101 -599.71029 -403.95401 0 1780900 -403.95425 -403.95425 321.16691 -102.94882 299.61155 766.83799 -403.95425 0 1781000 -403.95495 -403.95495 16.468284 8.667781 13.218209 27.518863 -403.95495 0 1781100 -403.95496 -403.95496 2.2789935 -7.3522683 6.0380568 8.1511922 -403.95496 0 1781200 -403.95496 -403.95496 -0.85395634 2.0979412 -4.8044725 0.14466222 -403.95496 0 1781300 -403.95496 -403.95496 -0.98033182 -0.74972361 -0.85225045 -1.3390214 -403.95496 0 1781400 -403.95496 -403.95496 0.055388996 0.088062116 0.14232044 -0.064215564 -403.95496 0 1781500 -403.95496 -403.95496 -0.028195434 0.066190561 -0.12579835 -0.024978515 -403.95496 0 1781600 -403.95496 -403.95496 0.00047370175 -0.002837558 0.00070797661 0.0035506866 -403.95496 0 1781700 -403.95496 -403.95496 -5.28627e-06 -0.00014865633 0.00016269706 -2.9899539e-05 -403.95496 0 1781800 -403.95496 -403.95496 -5.7583638e-09 1.2772438e-08 -9.4152945e-09 -2.0632235e-08 -403.95496 0 1781864 -403.95496 -403.95496 -1.9965675e-09 -4.7091175e-09 8.6751481e-09 -9.955733e-09 -403.95496 0 Loop time of 19.9711 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 = -403.954010365 -403.954960706 -403.954960706 Force two-norm initial, final = 0.578411 1.55573e-11 Force max component initial, final = 0.513034 8.51726e-12 Final line search alpha, max atom move = 1 8.51726e-12 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.554 | 17.554 | 17.554 | 0.0 | 87.90 Neigh | 0.58027 | 0.58027 | 0.58027 | 0.0 | 2.91 Comm | 0.33937 | 0.33937 | 0.33937 | 0.0 | 1.70 Output | 0.00047636 | 0.00047636 | 0.00047636 | 0.0 | 0.00 Modify | 0.0021758 | 0.0021758 | 0.0021758 | 0.0 | 0.01 Other | | 1.495 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43336 ave 43336 max 43336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43336 Ave neighs/atom = 373.586 Neighbor list builds = 78 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1781864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1781864 -404.03671 -404.03671 -149.13816 380.37164 -20.955056 -806.83108 -404.03671 0 1781900 -404.0384 -404.0384 -97.419635 -33.50138 -138.50971 -120.24782 -404.0384 0 1782000 -404.03848 -404.03848 -2.2415109 -3.1734823 3.9138469 -7.4648973 -404.03848 0 1782100 -404.03848 -404.03848 -2.4944762 -3.807347 -4.355644 0.67956244 -404.03848 0 1782200 -404.03849 -404.03849 -2.523756 3.3424791 1.6371969 -12.550944 -404.03849 0 1782300 -404.03849 -404.03849 0.60049553 0.1016657 1.3088511 0.39096979 -404.03849 0 1782400 -404.03849 -404.03849 -0.38325013 0.60126601 -1.5558633 -0.19515305 -404.03849 0 1782500 -404.03849 -404.03849 0.34687426 -0.18828057 0.14110624 1.0877971 -404.03849 0 1782600 -404.03849 -404.03849 -0.0066574854 0.026488471 0.056774357 -0.10323528 -404.03849 0 1782637 -404.03849 -404.03849 -0.013625487 0.027875878 -0.025006109 -0.043746228 -404.03849 0 Loop time of 16.3287 on 1 procs for 773 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.036708574 -404.038487284 -404.038487284 Force two-norm initial, final = 0.793498 5.72077e-05 Force max component initial, final = 0.690134 3.74218e-05 Final line search alpha, max atom move = 1 3.74218e-05 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.029 | 14.029 | 14.029 | 0.0 | 85.92 Neigh | 0.75046 | 0.75046 | 0.75046 | 0.0 | 4.60 Comm | 0.56287 | 0.56287 | 0.56287 | 0.0 | 3.45 Output | 0.00037932 | 0.00037932 | 0.00037932 | 0.0 | 0.00 Modify | 0.042523 | 0.042523 | 0.042523 | 0.0 | 0.26 Other | | 0.9434 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43336 ave 43336 max 43336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43336 Ave neighs/atom = 373.586 Neighbor list builds = 100 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1782637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1782637 -404.14062 -404.14062 -225.71796 408.52162 -33.225638 -1052.4499 -404.14062 0 1782700 -404.14338 -404.14338 11.923318 15.048448 46.235715 -25.51421 -404.14338 0 1782800 -404.14349 -404.14349 6.1742706 11.586338 15.889716 -8.9532424 -404.14349 0 1782900 -404.1435 -404.1435 1.0717318 2.262348 -0.85540494 1.8082525 -404.1435 0 1783000 -404.14351 -404.14351 -0.34086911 -0.18954262 -0.28692661 -0.54613809 -404.14351 0 1783100 -404.14351 -404.14351 0.20613194 0.34752614 0.74032791 -0.46945823 -404.14351 0 1783200 -404.14351 -404.14351 -1.39879 -0.80105284 -3.5366265 0.14130943 -404.14351 0 1783300 -404.14351 -404.14351 0.51954234 1.106996 0.39802427 0.053606748 -404.14351 0 1783400 -404.14351 -404.14351 0.1005827 -0.061140487 0.21066806 0.15222053 -404.14351 0 1783500 -404.14351 -404.14351 -0.080354753 -0.15308873 -0.066055282 -0.02192025 -404.14351 0 1783589 -404.14351 -404.14351 -0.0068828067 -0.012311526 -0.007506575 -0.00083031888 -404.14351 0 Loop time of 20.8921 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 = -404.140620234 -404.143506619 -404.143506619 Force two-norm initial, final = 1.00358 1.86382e-05 Force max component initial, final = 0.900084 1.05251e-05 Final line search alpha, max atom move = 1 1.05251e-05 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.329 | 17.329 | 17.329 | 0.0 | 82.95 Neigh | 1.7069 | 1.7069 | 1.7069 | 0.0 | 8.17 Comm | 0.71932 | 0.71932 | 0.71932 | 0.0 | 3.44 Output | 0.00047016 | 0.00047016 | 0.00047016 | 0.0 | 0.00 Modify | 0.0021663 | 0.0021663 | 0.0021663 | 0.0 | 0.01 Other | | 1.134 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43320 ave 43320 max 43320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43320 Ave neighs/atom = 373.448 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 : 1783589 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1783589 -404.26282 -404.26282 -239.88668 479.83829 -14.081437 -1185.4169 -404.26282 0 1783600 -404.26596 -404.26596 60.760313 77.446391 11.646781 93.187768 -404.26596 0 1783700 -404.26666 -404.26666 -13.157037 4.1856079 -60.361976 16.705257 -404.26666 0 1783800 -404.26669 -404.26669 7.3652872 3.5100295 1.5739339 17.011898 -404.26669 0 1783900 -404.26669 -404.26669 -0.2269251 0.55278637 -1.0195519 -0.21400976 -404.26669 0 1784000 -404.26669 -404.26669 -0.10328126 -0.25817402 0.063081705 -0.11475148 -404.26669 0 1784100 -404.26669 -404.26669 0.081678699 0.039702794 0.073859737 0.13147357 -404.26669 0 1784121 -404.26669 -404.26669 -0.0062331034 -0.065326801 -0.024558994 0.071186485 -404.26669 0 Loop time of 11.9091 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 = -404.262824247 -404.266689867 -404.266689867 Force two-norm initial, final = 1.13818 8.65128e-05 Force max component initial, final = 1.01358 6.08759e-05 Final line search alpha, max atom move = 1 6.08759e-05 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7437 | 9.7437 | 9.7437 | 0.0 | 81.82 Neigh | 1.1129 | 1.1129 | 1.1129 | 0.0 | 9.35 Comm | 0.40947 | 0.40947 | 0.40947 | 0.0 | 3.44 Output | 0.016598 | 0.016598 | 0.016598 | 0.0 | 0.14 Modify | 0.00123 | 0.00123 | 0.00123 | 0.0 | 0.01 Other | | 0.6252 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43344 ave 43344 max 43344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43344 Ave neighs/atom = 373.655 Neighbor list builds = 144 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1784121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1784121 -404.39882 -404.39882 -257.22737 528.72019 -17.657984 -1282.7443 -404.39882 0 1784200 -404.4034 -404.4034 119.15052 123.99714 108.34411 125.1103 -404.4034 0 1784300 -404.40352 -404.40352 -6.7417762 -13.02555 -4.217391 -2.9823871 -404.40352 0 1784400 -404.40352 -404.40352 2.4771172 4.9233897 2.8725762 -0.36461432 -404.40352 0 1784500 -404.40352 -404.40352 -0.91793034 -0.43389837 -0.51312586 -1.8067668 -404.40352 0 1784600 -404.40352 -404.40352 -0.21511471 -1.1405948 1.3150734 -0.81982268 -404.40352 0 1784700 -404.40352 -404.40352 -0.19982574 -0.011324158 -0.29469655 -0.29345652 -404.40352 0 1784800 -404.40352 -404.40352 0.039370176 0.044672381 0.088128509 -0.014690361 -404.40352 0 1784900 -404.40352 -404.40352 -0.076337272 -0.14335423 -0.17522351 0.089565925 -404.40352 0 1785000 -404.40352 -404.40352 -0.024226061 -0.021448479 -0.032838261 -0.018391443 -404.40352 0 1785100 -404.40352 -404.40352 0.0006442973 -0.00069467401 0.00076347698 0.0018640889 -404.40352 0 1785181 -404.40352 -404.40352 -4.8903217e-06 1.7083709e-05 4.4115839e-06 -3.6166257e-05 -404.40352 0 Loop time of 22.2925 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 = energy tolerance Energy initial, next-to-last, final = -404.398822391 -404.403520053 -404.403520053 Force two-norm initial, final = 1.23595 4.4513e-08 Force max component initial, final = 1.09653 3.09213e-08 Final line search alpha, max atom move = 1 3.09213e-08 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.141 | 19.141 | 19.141 | 0.0 | 85.86 Neigh | 1.0787 | 1.0787 | 1.0787 | 0.0 | 4.84 Comm | 0.6168 | 0.6168 | 0.6168 | 0.0 | 2.77 Output | 0.00049901 | 0.00049901 | 0.00049901 | 0.0 | 0.00 Modify | 0.0023863 | 0.0023863 | 0.0023863 | 0.0 | 0.01 Other | | 1.453 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7236 ave 7236 max 7236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43372 ave 43372 max 43372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43372 Ave neighs/atom = 373.897 Neighbor list builds = 131 Dangerous builds = 76 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1785181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1785181 -404.54267 -404.54267 -281.02878 510.37901 1.0858865 -1354.5512 -404.54267 0 1785200 -404.54697 -404.54697 -6.7235438 -8.3403335 121.00302 -132.83331 -404.54697 0 1785300 -404.54791 -404.54791 -30.240241 -59.710344 -14.886676 -16.123703 -404.54791 0 1785400 -404.54794 -404.54794 -11.087564 -12.302747 -10.6686 -10.291347 -404.54794 0 1785500 -404.54794 -404.54794 3.6699128 2.3835945 2.7907176 5.8354262 -404.54794 0 1785600 -404.54795 -404.54795 -0.92439156 -1.4885789 -1.8532226 0.56862677 -404.54795 0 1785700 -404.54795 -404.54795 0.78582444 -0.8625814 0.37109288 2.8489618 -404.54795 0 1785800 -404.54795 -404.54795 -0.17162198 0.19188377 0.24023698 -0.94698668 -404.54795 0 1785900 -404.54795 -404.54795 -0.018958326 0.13778503 -0.21499884 0.020338836 -404.54795 0 1786000 -404.54795 -404.54795 0.083202739 0.023240254 0.099760623 0.12660734 -404.54795 0 1786100 -404.54795 -404.54795 -0.012899836 0.022293521 0.023879366 -0.084872394 -404.54795 0 1786160 -404.54795 -404.54795 -0.0084233311 0.0059168707 0.0015393382 -0.032726202 -404.54795 0 Loop time of 21.2808 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 = -404.542669228 -404.547946452 -404.547946452 Force two-norm initial, final = 1.28978 3.97001e-05 Force max component initial, final = 1.15761 2.7973e-05 Final line search alpha, max atom move = 1 2.7973e-05 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.872 | 17.872 | 17.872 | 0.0 | 83.98 Neigh | 1.6716 | 1.6716 | 1.6716 | 0.0 | 7.85 Comm | 0.4141 | 0.4141 | 0.4141 | 0.0 | 1.95 Output | 0.00050664 | 0.00050664 | 0.00050664 | 0.0 | 0.00 Modify | 0.0022328 | 0.0022328 | 0.0022328 | 0.0 | 0.01 Other | | 1.32 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7236 ave 7236 max 7236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43416 ave 43416 max 43416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43416 Ave neighs/atom = 374.276 Neighbor list builds = 194 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 : 1786160 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1786160 -404.68743 -404.68743 -267.77199 489.93569 29.023544 -1322.2752 -404.68743 0 1786200 -404.69221 -404.69221 -51.607678 -30.22287 -36.711687 -87.888478 -404.69221 0 1786300 -404.69265 -404.69265 -26.372391 -50.307098 -5.7616633 -23.04841 -404.69265 0 1786400 -404.69266 -404.69266 1.9479046 1.8419131 7.3437107 -3.34191 -404.69266 0 1786500 -404.69266 -404.69266 0.22881953 1.5480175 0.18856412 -1.050123 -404.69266 0 1786600 -404.69266 -404.69266 -1.3638267 -2.140636 -0.2580114 -1.6928327 -404.69266 0 1786700 -404.69266 -404.69266 -0.084657238 -0.27428298 0.1818755 -0.16156423 -404.69266 0 1786800 -404.69266 -404.69266 -0.0041808399 0.017578908 -0.025189629 -0.0049317994 -404.69266 0 1786825 -404.69266 -404.69266 0.015485308 0.034110964 -0.0053027138 0.017647674 -404.69266 0 Loop time of 14.225 on 1 procs for 665 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.68742866 -404.692659497 -404.692659497 Force two-norm initial, final = 1.25852 4.70034e-05 Force max component initial, final = 1.12972 2.91288e-05 Final line search alpha, max atom move = 1 2.91288e-05 Iterations, force evaluations = 665 1330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.097 | 12.097 | 12.097 | 0.0 | 85.04 Neigh | 0.77251 | 0.77251 | 0.77251 | 0.0 | 5.43 Comm | 0.39482 | 0.39482 | 0.39482 | 0.0 | 2.78 Output | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.00 Modify | 0.0015016 | 0.0015016 | 0.0015016 | 0.0 | 0.01 Other | | 0.9586 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43408 ave 43408 max 43408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43408 Ave neighs/atom = 374.207 Neighbor list builds = 104 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1786825 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1786825 -404.82415 -404.82415 -263.42601 405.9902 51.682402 -1247.9506 -404.82415 0 1786900 -404.8287 -404.8287 99.863659 130.40268 117.24123 51.947072 -404.8287 0 1787000 -404.82885 -404.82885 1.1056654 1.5867335 -5.8509239 7.5811866 -404.82885 0 1787100 -404.82885 -404.82885 -1.59011 -2.0520518 -0.6926617 -2.0256166 -404.82885 0 1787200 -404.82886 -404.82886 -0.98333598 -2.8813211 -1.5239983 1.4553115 -404.82886 0 1787300 -404.82886 -404.82886 -0.020135063 -0.074181276 -0.14008334 0.15385943 -404.82886 0 1787400 -404.82886 -404.82886 0.058532329 0.79493155 0.3941096 -1.0134442 -404.82886 0 1787500 -404.82886 -404.82886 -0.010353426 -0.0078853887 0.054024682 -0.077199571 -404.82886 0 1787600 -404.82886 -404.82886 -0.0083924596 -0.0028819685 -0.011422822 -0.010872588 -404.82886 0 1787627 -404.82886 -404.82886 0.0035723135 0.0011052623 0.0085042117 0.0011074665 -404.82886 0 Loop time of 16.8636 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 = -404.824150287 -404.828855463 -404.828855463 Force two-norm initial, final = 1.1724 1.00268e-05 Force max component initial, final = 1.06597 7.26279e-06 Final line search alpha, max atom move = 1 7.26279e-06 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.866 | 14.866 | 14.866 | 0.0 | 88.15 Neigh | 0.75244 | 0.75244 | 0.75244 | 0.0 | 4.46 Comm | 0.42132 | 0.42132 | 0.42132 | 0.0 | 2.50 Output | 0.00037861 | 0.00037861 | 0.00037861 | 0.0 | 0.00 Modify | 0.022263 | 0.022263 | 0.022263 | 0.0 | 0.13 Other | | 0.8013 | | | 4.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43400 ave 43400 max 43400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43400 Ave neighs/atom = 374.138 Neighbor list builds = 92 Dangerous builds = 52 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1787627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1787627 -404.94303 -404.94303 -232.05919 273.37133 88.899832 -1058.4487 -404.94303 0 1787700 -404.94645 -404.94645 4.5028289 20.143953 11.777179 -18.412645 -404.94645 0 1787800 -404.94654 -404.94654 0.82113081 1.4374841 -3.8130928 4.8390011 -404.94654 0 1787900 -404.94654 -404.94654 0.72195551 -2.6426235 -0.7317356 5.5402257 -404.94654 0 1788000 -404.94654 -404.94654 -1.6762048 -2.6859964 -2.0716889 -0.27092907 -404.94654 0 1788100 -404.94654 -404.94654 0.073014731 0.46185284 0.30214671 -0.54495536 -404.94654 0 1788200 -404.94654 -404.94654 -0.21593994 -0.32212032 -0.42507113 0.099371616 -404.94654 0 1788300 -404.94654 -404.94654 -0.0041760401 0.0045411286 0.033690536 -0.050759785 -404.94654 0 1788400 -404.94654 -404.94654 -0.0018315517 0.013348221 0.022844839 -0.041687715 -404.94654 0 1788500 -404.94654 -404.94654 -0.0018904048 -0.00089139019 -5.8510582e-05 -0.0047213137 -404.94654 0 1788597 -404.94654 -404.94654 3.8930348e-08 -4.8006107e-08 2.0227712e-07 -3.7479971e-08 -404.94654 0 Loop time of 20.1427 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 = -404.943028765 -404.946544392 -404.946544392 Force two-norm initial, final = 0.981938 2.10892e-10 Force max component initial, final = 0.903888 1.72709e-10 Final line search alpha, max atom move = 1 1.72709e-10 Iterations, force evaluations = 970 1940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.602 | 17.602 | 17.602 | 0.0 | 87.39 Neigh | 0.71686 | 0.71686 | 0.71686 | 0.0 | 3.56 Comm | 0.47395 | 0.47395 | 0.47395 | 0.0 | 2.35 Output | 0.00043225 | 0.00043225 | 0.00043225 | 0.0 | 0.00 Modify | 0.002259 | 0.002259 | 0.002259 | 0.0 | 0.01 Other | | 1.347 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43698 ave 43698 max 43698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43698 Ave neighs/atom = 376.707 Neighbor list builds = 82 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 : 1788597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1788597 -405.03443 -405.03443 -156.94284 156.47524 166.63521 -793.93896 -405.03443 0 1788600 -405.03561 -405.03561 -527.60938 -707.87028 -451.27011 -423.68774 -405.03561 0 1788700 -405.03647 -405.03647 -4.7709053 1.7803441 -9.9586557 -6.1344042 -405.03647 0 1788800 -405.03648 -405.03648 0.84886539 1.3658973 1.085552 0.095146891 -405.03648 0 1788900 -405.03648 -405.03648 -0.11336738 -2.8437512 -0.20256788 2.7062169 -405.03648 0 1789000 -405.03648 -405.03648 -1.0664923 -0.76465446 -0.92562778 -1.5091946 -405.03648 0 1789100 -405.03648 -405.03648 -0.027129544 -0.090925927 -0.64450123 0.65403853 -405.03648 0 1789200 -405.03648 -405.03648 -0.06662505 -0.13637017 -0.06079035 -0.0027146291 -405.03648 0 1789300 -405.03648 -405.03648 0.0073413948 0.0094950587 0.0023534054 0.01017572 -405.03648 0 1789400 -405.03648 -405.03648 2.5268613e-06 2.4253844e-06 2.5246962e-06 2.6305033e-06 -405.03648 0 1789453 -405.03648 -405.03648 1.0046052e-07 3.9773636e-08 1.4483464e-07 1.1677329e-07 -405.03648 0 Loop time of 17.7985 on 1 procs for 856 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.034434807 -405.036478826 -405.036478826 Force two-norm initial, final = 0.740517 1.74064e-10 Force max component initial, final = 0.677869 1.23638e-10 Final line search alpha, max atom move = 1 1.23638e-10 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.68 | 15.68 | 15.68 | 0.0 | 88.10 Neigh | 0.59783 | 0.59783 | 0.59783 | 0.0 | 3.36 Comm | 0.54638 | 0.54638 | 0.54638 | 0.0 | 3.07 Output | 0.00045705 | 0.00045705 | 0.00045705 | 0.0 | 0.00 Modify | 0.0019426 | 0.0019426 | 0.0019426 | 0.0 | 0.01 Other | | 0.9718 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43424 ave 43424 max 43424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43424 Ave neighs/atom = 374.345 Neighbor list builds = 72 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1789453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1789453 -405.0909 -405.0909 -94.075057 -14.265734 215.54883 -483.50826 -405.0909 0 1789500 -405.0916 -405.0916 -39.392127 -14.060922 -42.741676 -61.373785 -405.0916 0 1789600 -405.09167 -405.09167 1.3133638 -3.5472625 9.4820507 -1.994697 -405.09167 0 1789700 -405.09167 -405.09167 -1.5930399 -5.6454084 -9.9161933 10.782482 -405.09167 0 1789800 -405.09168 -405.09168 -0.068627323 -1.1380421 0.26695859 0.66520153 -405.09168 0 1789900 -405.09168 -405.09168 0.039343399 0.16531364 -0.042927122 -0.0043563204 -405.09168 0 1790000 -405.09168 -405.09168 0.006933622 -0.019933276 -0.0073857242 0.048119867 -405.09168 0 1790100 -405.09168 -405.09168 0.015712096 0.017474654 0.017864359 0.011797274 -405.09168 0 1790183 -405.09168 -405.09168 0.022723356 0.037646603 0.01177909 0.018744375 -405.09168 0 Loop time of 15.34 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 = -405.090899307 -405.091675658 -405.091675658 Force two-norm initial, final = 0.473219 3.79898e-05 Force max component initial, final = 0.412761 3.21355e-05 Final line search alpha, max atom move = 1 3.21355e-05 Iterations, force evaluations = 730 1460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.266 | 13.266 | 13.266 | 0.0 | 86.48 Neigh | 0.74642 | 0.74642 | 0.74642 | 0.0 | 4.87 Comm | 0.48829 | 0.48829 | 0.48829 | 0.0 | 3.18 Output | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 0.00 Modify | 0.001652 | 0.001652 | 0.001652 | 0.0 | 0.01 Other | | 0.8373 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43420 ave 43420 max 43420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43420 Ave neighs/atom = 374.31 Neighbor list builds = 92 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1790183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1790183 -405.1086 -405.1086 -39.568166 -212.00707 252.86823 -159.56566 -405.1086 0 1790200 -405.10871 -405.10871 -6.2322746 3.1243962 -50.586452 28.765232 -405.10871 0 1790300 -405.10873 -405.10873 -4.8436756 4.4440226 -10.929262 -8.0457874 -405.10873 0 1790400 -405.10873 -405.10873 0.68937068 -1.6423538 2.6410072 1.0694587 -405.10873 0 1790500 -405.10873 -405.10873 -1.0509969 -2.6240933 -4.4518451 3.9229477 -405.10873 0 1790600 -405.10873 -405.10873 0.63261543 -0.48748652 0.55271658 1.8326162 -405.10873 0 1790700 -405.10873 -405.10873 -0.27477017 -0.5053887 -0.78817224 0.46925044 -405.10873 0 1790800 -405.10873 -405.10873 0.018931141 0.084596139 -0.078893995 0.051091278 -405.10873 0 1790900 -405.10873 -405.10873 0.030686837 0.082638639 0.11286498 -0.10344311 -405.10873 0 1791000 -405.10873 -405.10873 3.8891722e-05 -0.00031236709 0.00041084976 1.8192497e-05 -405.10873 0 1791100 -405.10873 -405.10873 2.2151405e-08 1.0726255e-07 -8.483163e-08 4.4023298e-08 -405.10873 0 1791183 -405.10873 -405.10873 -1.2462044e-08 1.011296e-08 -1.0599438e-08 -3.6899654e-08 -405.10873 0 Loop time of 20.2239 on 1 procs for 1000 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.10860201 -405.10872851 -405.10872851 Force two-norm initial, final = 0.316871 4.4103e-11 Force max component initial, final = 0.215853 3.14989e-11 Final line search alpha, max atom move = 1 3.14989e-11 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.544 | 18.544 | 18.544 | 0.0 | 91.70 Neigh | 0.20881 | 0.20881 | 0.20881 | 0.0 | 1.03 Comm | 0.45831 | 0.45831 | 0.45831 | 0.0 | 2.27 Output | 0.00048757 | 0.00048757 | 0.00048757 | 0.0 | 0.00 Modify | 0.0022037 | 0.0022037 | 0.0022037 | 0.0 | 0.01 Other | | 1.01 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 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 : 1791183 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1791183 -405.08864 -405.08864 29.179247 -376.21243 297.04949 166.70067 -405.08864 0 1791200 -405.0888 -405.0888 8.9321287 5.6140726 14.505847 6.6764664 -405.0888 0 1791300 -405.08882 -405.08882 5.8336135 4.2925306 11.336038 1.872272 -405.08882 0 1791400 -405.08883 -405.08883 2.627216 0.11570059 1.1955615 6.5703859 -405.08883 0 1791500 -405.08883 -405.08883 -1.259473 -2.0295614 -0.94044962 -0.80840798 -405.08883 0 1791600 -405.08883 -405.08883 0.18227621 -0.16500156 0.041914992 0.66991521 -405.08883 0 1791700 -405.08883 -405.08883 0.064745033 0.073946972 0.013006335 0.10728179 -405.08883 0 1791800 -405.08883 -405.08883 0.0060075032 0.012768353 0.0086599903 -0.0034058338 -405.08883 0 1791900 -405.08883 -405.08883 0.00021709396 0.00021225372 0.0002147007 0.00022432744 -405.08883 0 1792000 -405.08883 -405.08883 2.6253571e-06 5.5056343e-06 5.1421764e-07 1.8562195e-06 -405.08883 0 1792100 -405.08883 -405.08883 -7.2579669e-09 -4.1026699e-09 -6.7429678e-09 -1.0928263e-08 -405.08883 0 1792121 -405.08883 -405.08883 5.0560842e-09 -3.3129779e-09 1.490919e-08 3.5720405e-09 -405.08883 0 Loop time of 19.3302 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 = -405.088639969 -405.088826843 -405.088826843 Force two-norm initial, final = 0.437114 1.77359e-11 Force max component initial, final = 0.321132 1.27245e-11 Final line search alpha, max atom move = 1 1.27245e-11 Iterations, force evaluations = 938 1876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.262 | 17.262 | 17.262 | 0.0 | 89.30 Neigh | 0.59093 | 0.59093 | 0.59093 | 0.0 | 3.06 Comm | 0.41242 | 0.41242 | 0.41242 | 0.0 | 2.13 Output | 0.00047922 | 0.00047922 | 0.00047922 | 0.0 | 0.00 Modify | 0.0021212 | 0.0021212 | 0.0021212 | 0.0 | 0.01 Other | | 1.062 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43423 ave 43423 max 43423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43423 Ave neighs/atom = 374.336 Neighbor list builds = 70 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1792121 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1792121 -405.03659 -405.03659 92.221306 -492.53452 325.66392 443.53452 -405.03659 0 1792200 -405.03738 -405.03738 6.2394775 9.4909293 11.205408 -1.9779047 -405.03738 0 1792300 -405.03739 -405.03739 -0.13814856 2.6780968 -0.42544455 -2.667098 -405.03739 0 1792400 -405.03739 -405.03739 -0.67068338 -1.325936 -0.92923464 0.24312052 -405.03739 0 1792500 -405.03739 -405.03739 0.054661177 -0.092543239 -0.19447387 0.45100064 -405.03739 0 1792600 -405.03739 -405.03739 -0.0082811522 0.007566169 -0.0050593395 -0.027350286 -405.03739 0 1792700 -405.03739 -405.03739 -0.0095562013 -0.014941392 -0.0033095422 -0.01041767 -405.03739 0 1792800 -405.03739 -405.03739 2.0129833e-05 2.9251265e-05 -1.0241317e-05 4.1379552e-05 -405.03739 0 1792894 -405.03739 -405.03739 3.8173083e-09 5.1492199e-08 5.1435768e-08 -9.1476042e-08 -405.03739 0 Loop time of 15.697 on 1 procs for 773 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.036590024 -405.037386441 -405.037386441 Force two-norm initial, final = 0.645046 1.92662e-10 Force max component initial, final = 0.420434 7.80786e-11 Final line search alpha, max atom move = 1 7.80786e-11 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.953 | 13.953 | 13.953 | 0.0 | 88.89 Neigh | 0.26747 | 0.26747 | 0.26747 | 0.0 | 1.70 Comm | 0.41608 | 0.41608 | 0.41608 | 0.0 | 2.65 Output | 0.00036645 | 0.00036645 | 0.00036645 | 0.0 | 0.00 Modify | 0.0017686 | 0.0017686 | 0.0017686 | 0.0 | 0.01 Other | | 1.059 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43380 ave 43380 max 43380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43380 Ave neighs/atom = 373.966 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1792894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1792894 -404.96107 -404.96107 137.84499 -585.54076 322.4686 676.60712 -404.96107 0 1792900 -404.96208 -404.96208 37.593669 37.266705 23.986674 51.527627 -404.96208 0 1793000 -404.96262 -404.96262 -6.8729824 13.790111 -12.750151 -21.658907 -404.96262 0 1793100 -404.96264 -404.96264 -11.150449 -12.669449 -20.557641 -0.22425545 -404.96264 0 1793200 -404.96264 -404.96264 -0.59082219 -0.2618361 -3.7413456 2.2307152 -404.96264 0 1793300 -404.96264 -404.96264 0.41636836 -1.3023167 0.8134808 1.737941 -404.96264 0 1793400 -404.96264 -404.96264 -0.51237921 -0.30607119 -1.0741669 -0.15689953 -404.96264 0 1793500 -404.96264 -404.96264 -0.0020722294 -0.012905078 -0.016223187 0.022911577 -404.96264 0 1793594 -404.96264 -404.96264 -0.0071021518 -0.0018124575 -0.0013678112 -0.018126187 -404.96264 0 Loop time of 14.994 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 = linesearch alpha is zero Energy initial, next-to-last, final = -404.961074557 -404.962639282 -404.962639282 Force two-norm initial, final = 0.835483 1.82961e-05 Force max component initial, final = 0.577608 1.54721e-05 Final line search alpha, max atom move = 0.5 7.73606e-06 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.728 | 12.728 | 12.728 | 0.0 | 84.89 Neigh | 0.95204 | 0.95204 | 0.95204 | 0.0 | 6.35 Comm | 0.33773 | 0.33773 | 0.33773 | 0.0 | 2.25 Output | 0.00032997 | 0.00032997 | 0.00032997 | 0.0 | 0.00 Modify | 0.0015938 | 0.0015938 | 0.0015938 | 0.0 | 0.01 Other | | 0.9745 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43387 ave 43387 max 43387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43387 Ave neighs/atom = 374.026 Neighbor list builds = 115 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1793594 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1793594 -404.87193 -404.87193 172.08762 -633.80192 323.25141 826.81338 -404.87193 0 1793600 -404.87332 -404.87332 38.148305 -26.382707 45.133884 95.693739 -404.87332 0 1793700 -404.87407 -404.87407 13.164713 21.082351 25.448841 -7.0370526 -404.87407 0 1793800 -404.87409 -404.87409 5.5724264 8.0191632 5.0912075 3.6069084 -404.87409 0 1793900 -404.8741 -404.8741 0.40435434 1.8646069 0.62078731 -1.2723312 -404.8741 0 1794000 -404.8741 -404.8741 -0.57312648 -2.0753021 1.1476607 -0.79173806 -404.8741 0 1794100 -404.8741 -404.8741 0.086656863 0.10684535 0.20303746 -0.049912221 -404.8741 0 1794200 -404.8741 -404.8741 -0.038757382 -0.043975866 -0.090144385 0.017848106 -404.8741 0 1794300 -404.8741 -404.8741 0.00430237 0.0057259349 0.0072177768 -3.6601748e-05 -404.8741 0 1794400 -404.8741 -404.8741 0.038530922 0.053535155 0.047564181 0.014493431 -404.8741 0 1794500 -404.8741 -404.8741 0.03130426 0.040862013 0.045156116 0.0078946518 -404.8741 0 1794600 -404.8741 -404.8741 0.014199684 0.020669722 0.020293598 0.0016357313 -404.8741 0 1794700 -404.8741 -404.8741 -6.6225937e-06 -5.0239623e-06 -7.5551941e-06 -7.2886248e-06 -404.8741 0 1794725 -404.8741 -404.8741 4.4847308e-09 -3.4770735e-07 -2.0343287e-07 5.6459441e-07 -404.8741 0 Loop time of 23.3223 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 = -404.871929477 -404.874095948 -404.874095948 Force two-norm initial, final = 0.960284 6.18948e-10 Force max component initial, final = 0.705916 4.82036e-10 Final line search alpha, max atom move = 1 4.82036e-10 Iterations, force evaluations = 1131 2262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.372 | 20.372 | 20.372 | 0.0 | 87.35 Neigh | 0.8506 | 0.8506 | 0.8506 | 0.0 | 3.65 Comm | 0.62309 | 0.62309 | 0.62309 | 0.0 | 2.67 Output | 0.00055003 | 0.00055003 | 0.00055003 | 0.0 | 0.00 Modify | 0.0025599 | 0.0025599 | 0.0025599 | 0.0 | 0.01 Other | | 1.473 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7236 ave 7236 max 7236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43386 ave 43386 max 43386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43386 Ave neighs/atom = 374.017 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 : 1794725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1794725 -404.95233 -404.95233 -145.94925 13.112003 259.85862 -710.81838 -404.95233 0 1794800 -404.95385 -404.95385 29.588173 -0.3974691 45.955296 43.206692 -404.95385 0 1794900 -404.95391 -404.95391 -5.7229551 -7.4936841 -9.8994527 0.22427144 -404.95391 0 1795000 -404.95391 -404.95391 3.0732403 3.7467361 2.4093039 3.0636808 -404.95391 0 1795100 -404.95391 -404.95391 0.33244105 2.1839429 0.66463319 -1.8512529 -404.95391 0 1795200 -404.95391 -404.95391 -0.17622844 -0.44406708 0.14550279 -0.23012104 -404.95391 0 1795300 -404.95391 -404.95391 0.0082719862 0.088707148 -0.099466452 0.035575262 -404.95391 0 1795400 -404.95391 -404.95391 -0.012845315 0.010313695 0.012126993 -0.060976634 -404.95391 0 1795500 -404.95391 -404.95391 4.8904632e-05 3.4670222e-05 0.00011173901 3.0466502e-07 -404.95391 0 1795600 -404.95391 -404.95391 4.5459836e-06 3.9436e-06 4.7815801e-06 4.9127706e-06 -404.95391 0 1795700 -404.95391 -404.95391 -1.276037e-07 -1.6449093e-07 -2.1214878e-07 -6.1713983e-09 -404.95391 0 1795716 -404.95391 -404.95391 -2.8486688e-08 1.9006724e-08 -8.9194482e-08 -1.5272307e-08 -404.95391 0 Loop time of 20.736 on 1 procs for 991 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.952334956 -404.95390915 -404.95390915 Force two-norm initial, final = 0.676593 7.95357e-11 Force max component initial, final = 0.607038 7.61521e-11 Final line search alpha, max atom move = 1 7.61521e-11 Iterations, force evaluations = 991 1982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.76 | 17.76 | 17.76 | 0.0 | 85.65 Neigh | 0.98748 | 0.98748 | 0.98748 | 0.0 | 4.76 Comm | 0.54912 | 0.54912 | 0.54912 | 0.0 | 2.65 Output | 0.00052094 | 0.00052094 | 0.00052094 | 0.0 | 0.00 Modify | 0.0022635 | 0.0022635 | 0.0022635 | 0.0 | 0.01 Other | | 1.436 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7236 ave 7236 max 7236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43390 ave 43390 max 43390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43390 Ave neighs/atom = 374.052 Neighbor list builds = 112 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1795716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1795716 -404.86631 -404.86631 161.45362 -664.97235 354.69671 794.6365 -404.86631 0 1795800 -404.86828 -404.86828 -13.542128 -55.105579 -5.5292053 20.008401 -404.86828 0 1795900 -404.86829 -404.86829 4.1329932 7.8941801 5.6682152 -1.1634158 -404.86829 0 1796000 -404.8683 -404.8683 0.029784159 -1.3979525 -0.92693367 2.4142387 -404.8683 0 1796100 -404.8683 -404.8683 0.3456871 -0.03583645 1.4355186 -0.36262085 -404.8683 0 1796200 -404.8683 -404.8683 0.078280995 0.068376648 0.089771966 0.076694371 -404.8683 0 1796300 -404.8683 -404.8683 0.0037220879 0.019911403 0.089051864 -0.097797003 -404.8683 0 1796400 -404.8683 -404.8683 -0.0079042629 -0.013298282 -0.011624627 0.0012101205 -404.8683 0 1796500 -404.8683 -404.8683 -2.8052621e-07 -1.5123595e-07 -5.0008116e-07 -1.9026153e-07 -404.8683 0 1796563 -404.8683 -404.8683 -2.7997429e-09 -8.6817068e-09 -1.8717107e-08 1.8999585e-08 -404.8683 0 Loop time of 17.7377 on 1 procs for 847 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.866308735 -404.868296004 -404.868296004 Force two-norm initial, final = 0.96176 2.51436e-11 Force max component initial, final = 0.678535 1.62215e-11 Final line search alpha, max atom move = 1 1.62215e-11 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.38 | 15.38 | 15.38 | 0.0 | 86.71 Neigh | 0.75898 | 0.75898 | 0.75898 | 0.0 | 4.28 Comm | 0.50348 | 0.50348 | 0.50348 | 0.0 | 2.84 Output | 0.00038815 | 0.00038815 | 0.00038815 | 0.0 | 0.00 Modify | 0.0019691 | 0.0019691 | 0.0019691 | 0.0 | 0.01 Other | | 1.093 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43382 ave 43382 max 43382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43382 Ave neighs/atom = 373.983 Neighbor list builds = 100 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1796563 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1796563 -404.78235 -404.78235 165.83175 -614.05662 312.41483 799.13705 -404.78235 0 1796600 -404.78415 -404.78415 62.915476 21.514438 82.928561 84.303429 -404.78415 0 1796700 -404.78424 -404.78424 0.87309537 1.0746437 -2.1364807 3.6811231 -404.78424 0 1796800 -404.78425 -404.78425 -0.24844665 0.53392016 5.1988927 -6.4781528 -404.78425 0 1796900 -404.78425 -404.78425 1.2331202 1.5899238 1.0059234 1.1035133 -404.78425 0 1797000 -404.78425 -404.78425 -0.35648653 -0.72566159 -0.56994333 0.22614534 -404.78425 0 1797100 -404.78425 -404.78425 0.49831728 0.36835117 0.6088324 0.51776826 -404.78425 0 1797200 -404.78425 -404.78425 0.077563271 0.016647443 0.066067546 0.14997482 -404.78425 0 1797300 -404.78425 -404.78425 0.12798189 0.099146797 -0.024914338 0.30971322 -404.78425 0 1797400 -404.78425 -404.78425 -0.010127568 0.030518206 0.0021302878 -0.063031198 -404.78425 0 1797500 -404.78425 -404.78425 -0.0048355293 -0.0074870961 -0.010755095 0.0037356036 -404.78425 0 1797569 -404.78425 -404.78425 0.00028928926 -0.00017248003 0.00018182481 0.00085852302 -404.78425 0 Loop time of 20.5582 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 = -404.782346534 -404.784249361 -404.784249361 Force two-norm initial, final = 0.92774 9.29528e-07 Force max component initial, final = 0.682469 7.33093e-07 Final line search alpha, max atom move = 1 7.33093e-07 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.154 | 18.154 | 18.154 | 0.0 | 88.31 Neigh | 0.54532 | 0.54532 | 0.54532 | 0.0 | 2.65 Comm | 0.53289 | 0.53289 | 0.53289 | 0.0 | 2.59 Output | 0.00047374 | 0.00047374 | 0.00047374 | 0.0 | 0.00 Modify | 0.022636 | 0.022636 | 0.022636 | 0.0 | 0.11 Other | | 1.303 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43406 ave 43406 max 43406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43406 Ave neighs/atom = 374.19 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1797569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1797569 -404.70709 -404.70709 150.52943 -531.56404 260.60217 722.55016 -404.70709 0 1797600 -404.70848 -404.70848 -1.7006679 49.993617 -24.746188 -30.349433 -404.70848 0 1797700 -404.7086 -404.7086 7.7609642 5.3182327 5.5476051 12.417055 -404.7086 0 1797800 -404.70861 -404.70861 -2.0378319 3.7375359 -4.7751018 -5.0759297 -404.70861 0 1797900 -404.70861 -404.70861 0.27885631 -0.55826848 -1.2496879 2.6445254 -404.70861 0 1798000 -404.70861 -404.70861 0.6522975 0.74079317 -0.58383909 1.7999384 -404.70861 0 1798100 -404.70861 -404.70861 -0.14658754 -0.20986101 0.11466909 -0.34457068 -404.70861 0 1798200 -404.70861 -404.70861 -0.025715028 -0.07592362 0.065267594 -0.066489058 -404.70861 0 1798300 -404.70861 -404.70861 -0.00021393245 0.0010498965 0.0010832589 -0.0027749528 -404.70861 0 1798400 -404.70861 -404.70861 -1.5072236e-07 1.4315562e-06 -1.2787114e-06 -6.0501183e-07 -404.70861 0 1798500 -404.70861 -404.70861 -2.6127897e-08 -6.9031637e-12 -5.0400929e-08 -2.797586e-08 -404.70861 0 1798503 -404.70861 -404.70861 2.825295e-08 8.3511841e-09 3.8652747e-08 3.775492e-08 -404.70861 0 Loop time of 19.6848 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 = -404.707090859 -404.708613354 -404.708613354 Force two-norm initial, final = 0.822125 4.75054e-11 Force max component initial, final = 0.617149 3.3014e-11 Final line search alpha, max atom move = 1 3.3014e-11 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.949 | 16.949 | 16.949 | 0.0 | 86.10 Neigh | 1.0562 | 1.0562 | 1.0562 | 0.0 | 5.37 Comm | 0.48386 | 0.48386 | 0.48386 | 0.0 | 2.46 Output | 0.016802 | 0.016802 | 0.016802 | 0.0 | 0.09 Modify | 0.022521 | 0.022521 | 0.022521 | 0.0 | 0.11 Other | | 1.156 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 Neighbor list builds = 126 Dangerous builds = 69 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1798503 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1798503 -404.6457 -404.6457 121.40081 -422.83252 204.27834 582.75662 -404.6457 0 1798600 -404.64668 -404.64668 12.802505 7.7422204 4.1544564 26.510837 -404.64668 0 1798700 -404.6467 -404.6467 3.3542478 4.2998277 3.0454584 2.7174572 -404.6467 0 1798800 -404.6467 -404.6467 -1.8726863 -4.1589749 -2.0207964 0.56171249 -404.6467 0 1798900 -404.6467 -404.6467 0.0040307591 -1.4767292 0.30787439 1.1809471 -404.6467 0 1799000 -404.6467 -404.6467 -0.44154515 -0.18000017 -0.19581875 -0.94881652 -404.6467 0 1799100 -404.6467 -404.6467 0.068129093 -0.12118066 0.21324521 0.11232272 -404.6467 0 1799200 -404.6467 -404.6467 -0.0064735329 -0.0049557473 -0.0072034528 -0.0072613988 -404.6467 0 1799300 -404.6467 -404.6467 5.9981491e-08 7.9502635e-08 -1.0756441e-09 1.0151748e-07 -404.6467 0 1799400 -404.6467 -404.6467 -3.7865309e-09 8.3970904e-09 -1.8120213e-08 -1.6364701e-09 -404.6467 0 1799500 -404.6467 -404.6467 -1.5137172e-09 -2.5850153e-09 -1.7332692e-09 -2.2286723e-10 -404.6467 0 1799560 -404.6467 -404.6467 7.8876595e-10 1.4819586e-09 -5.0420502e-10 1.3885443e-09 -404.6467 0 Loop time of 21.7881 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 = energy tolerance Energy initial, next-to-last, final = -404.645697403 -404.646697041 -404.646697041 Force two-norm initial, final = 0.659446 2.68675e-12 Force max component initial, final = 0.497809 1.2663e-12 Final line search alpha, max atom move = 1 1.2663e-12 Iterations, force evaluations = 1057 2114 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.034 | 19.034 | 19.034 | 0.0 | 87.36 Neigh | 0.75464 | 0.75464 | 0.75464 | 0.0 | 3.46 Comm | 0.6616 | 0.6616 | 0.6616 | 0.0 | 3.04 Output | 0.00049543 | 0.00049543 | 0.00049543 | 0.0 | 0.00 Modify | 0.018669 | 0.018669 | 0.018669 | 0.0 | 0.09 Other | | 1.318 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43370 ave 43370 max 43370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43370 Ave neighs/atom = 373.879 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 : 1799560 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1799560 -404.60166 -404.60166 97.458654 -294.48406 153.5114 433.34862 -404.60166 0 1799600 -404.60216 -404.60216 8.4757844 -20.601588 57.473693 -11.444751 -404.60216 0 1799700 -404.60219 -404.60219 3.3624411 -2.1896384 0.90930895 11.367653 -404.60219 0 1799800 -404.60219 -404.60219 -0.034446626 1.9792321 0.87499269 -2.9575647 -404.60219 0 1799900 -404.60219 -404.60219 0.31879872 0.11542191 0.33094386 0.51003039 -404.60219 0 1800000 -404.60219 -404.60219 0.081023217 0.033297189 0.044570303 0.16520216 -404.60219 0 1800100 -404.60219 -404.60219 0.005285946 0.011646104 0.010358923 -0.006147189 -404.60219 0 1800200 -404.60219 -404.60219 0.0069560254 0.0074409121 0.0077420611 0.0056851031 -404.60219 0 1800300 -404.60219 -404.60219 4.3708806e-08 -2.5593165e-06 -2.3751818e-06 5.0656247e-06 -404.60219 0 1800400 -404.60219 -404.60219 -8.1405689e-09 -6.7036548e-09 -1.2095047e-08 -5.6230047e-09 -404.60219 0 1800500 -404.60219 -404.60219 -4.8403352e-09 -3.6192434e-09 3.9424152e-09 -1.4844177e-08 -404.60219 0 1800501 -404.60219 -404.60219 6.351999e-10 -6.6900036e-10 3.3212605e-09 -7.4666045e-10 -404.60219 0 Loop time of 19.314 on 1 procs for 941 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.601663277 -404.602188171 -404.602188171 Force two-norm initial, final = 0.480636 4.18436e-12 Force max component initial, final = 0.370218 2.83744e-12 Final line search alpha, max atom move = 1 2.83744e-12 Iterations, force evaluations = 941 1882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.071 | 17.071 | 17.071 | 0.0 | 88.39 Neigh | 0.4836 | 0.4836 | 0.4836 | 0.0 | 2.50 Comm | 0.45416 | 0.45416 | 0.45416 | 0.0 | 2.35 Output | 0.02097 | 0.02097 | 0.02097 | 0.0 | 0.11 Modify | 0.0021865 | 0.0021865 | 0.0021865 | 0.0 | 0.01 Other | | 1.282 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43358 ave 43358 max 43358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43358 Ave neighs/atom = 373.776 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1800501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1800501 -404.57754 -404.57754 46.402847 -156.52873 53.41262 242.32465 -404.57754 0 1800600 -404.5777 -404.5777 -1.5981163 2.4249933 -12.813233 5.5938904 -404.5777 0 1800700 -404.5777 -404.5777 0.081468043 -0.11915178 0.66088683 -0.29733092 -404.5777 0 1800800 -404.5777 -404.5777 0.00033901135 0.16957051 0.38652181 -0.55507529 -404.5777 0 1800900 -404.5777 -404.5777 -0.080618782 0.010419286 -0.0016713833 -0.25060425 -404.5777 0 1801000 -404.5777 -404.5777 -0.01095137 -0.051405158 0.050662848 -0.0321118 -404.5777 0 1801100 -404.5777 -404.5777 -0.00011978814 0.0035503276 0.0028097806 -0.0067194726 -404.5777 0 1801185 -404.5777 -404.5777 4.3567705e-06 2.1335775e-05 -1.357182e-05 5.306357e-06 -404.5777 0 Loop time of 13.959 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 = -404.577536986 -404.577701362 -404.577701362 Force two-norm initial, final = 0.258594 2.47612e-08 Force max component initial, final = 0.207039 1.8231e-08 Final line search alpha, max atom move = 1 1.8231e-08 Iterations, force evaluations = 684 1368 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.561 | 12.561 | 12.561 | 0.0 | 89.99 Neigh | 0.26387 | 0.26387 | 0.26387 | 0.0 | 1.89 Comm | 0.34022 | 0.34022 | 0.34022 | 0.0 | 2.44 Output | 0.00033188 | 0.00033188 | 0.00033188 | 0.0 | 0.00 Modify | 0.0016174 | 0.0016174 | 0.0016174 | 0.0 | 0.01 Other | | 0.7916 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 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 : 1801185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1801185 -404.57457 -404.57457 11.076477 -9.0027946 11.014546 31.217679 -404.57457 0 1801200 -404.57458 -404.57458 -5.5822991 -13.534138 -13.19163 9.9788708 -404.57458 0 1801300 -404.57458 -404.57458 1.5174552 1.9940049 1.508264 1.0500965 -404.57458 0 1801400 -404.57458 -404.57458 0.30025301 1.1283951 -0.60453213 0.37689604 -404.57458 0 1801500 -404.57458 -404.57458 0.0055284086 0.25982779 0.23211058 -0.47535315 -404.57458 0 1801600 -404.57458 -404.57458 -0.056215396 -0.014856118 -0.025664812 -0.12812526 -404.57458 0 1801700 -404.57458 -404.57458 0.0013538699 -0.01806697 -0.0067027641 0.028831344 -404.57458 0 1801800 -404.57458 -404.57458 0.0026924945 0.0021133509 0.0033944733 0.0025696592 -404.57458 0 1801900 -404.57458 -404.57458 -0.00032113126 -0.00030892612 -0.00033758401 -0.00031688366 -404.57458 0 1802000 -404.57458 -404.57458 -3.2397238e-08 -6.7977408e-08 5.2702604e-10 -2.9741333e-08 -404.57458 0 1802100 -404.57458 -404.57458 -1.1972662e-09 -6.1359462e-09 1.2375287e-09 1.306619e-09 -404.57458 0 1802114 -404.57458 -404.57458 -4.7893041e-10 -4.2749827e-09 1.8742101e-09 9.6398136e-10 -404.57458 0 Loop time of 18.647 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 = -404.574569887 -404.574580258 -404.574580258 Force two-norm initial, final = 0.0337176 5.37796e-12 Force max component initial, final = 0.0266732 3.65271e-12 Final line search alpha, max atom move = 1 3.65271e-12 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.839 | 16.839 | 16.839 | 0.0 | 90.31 Neigh | 0.11977 | 0.11977 | 0.11977 | 0.0 | 0.64 Comm | 0.4397 | 0.4397 | 0.4397 | 0.0 | 2.36 Output | 0.00049496 | 0.00049496 | 0.00049496 | 0.0 | 0.00 Modify | 0.0020494 | 0.0020494 | 0.0020494 | 0.0 | 0.01 Other | | 1.246 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43414 ave 43414 max 43414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43414 Ave neighs/atom = 374.259 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 : 1802114 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1802114 -404.59301 -404.59301 -21.71454 148.56534 -52.712154 -160.9968 -404.59301 0 1802200 -404.5931 -404.5931 -1.7114653 -4.228088 3.000245 -3.906553 -404.5931 0 1802300 -404.5931 -404.5931 -0.53696248 0.67942232 -0.98362694 -1.3066828 -404.5931 0 1802400 -404.5931 -404.5931 0.36366071 -0.080555056 0.3002378 0.87129939 -404.5931 0 1802500 -404.5931 -404.5931 -0.5333794 0.035398279 -1.0661531 -0.56938335 -404.5931 0 1802600 -404.5931 -404.5931 0.052066112 0.19340267 -0.12878436 0.091580033 -404.5931 0 1802700 -404.5931 -404.5931 -0.046312583 -0.067882314 -0.0731122 0.0020567659 -404.5931 0 1802800 -404.5931 -404.5931 0.0023063968 0.0024796647 0.002286396 0.0021531298 -404.5931 0 1802900 -404.5931 -404.5931 -1.5959592e-08 -8.5732779e-09 -1.38096e-08 -2.5495898e-08 -404.5931 0 1803000 -404.5931 -404.5931 -3.1749136e-08 -2.1946429e-08 -9.8548862e-08 2.5247883e-08 -404.5931 0 1803100 -404.5931 -404.5931 -3.5511e-10 -1.1241115e-08 -2.9071485e-09 1.3082934e-08 -404.5931 0 1803158 -404.5931 -404.5931 -1.1222231e-08 -5.8563801e-08 -1.563126e-08 4.0528366e-08 -404.5931 0 Loop time of 21.015 on 1 procs for 1044 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.59300541 -404.593103925 -404.593103925 Force two-norm initial, final = 0.199069 6.96274e-11 Force max component initial, final = 0.137561 5.00348e-11 Final line search alpha, max atom move = 1 5.00348e-11 Iterations, force evaluations = 1044 2088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.965 | 18.965 | 18.965 | 0.0 | 90.25 Neigh | 0.16246 | 0.16246 | 0.16246 | 0.0 | 0.77 Comm | 0.51936 | 0.51936 | 0.51936 | 0.0 | 2.47 Output | 0.00050855 | 0.00050855 | 0.00050855 | 0.0 | 0.00 Modify | 0.0023658 | 0.0023658 | 0.0023658 | 0.0 | 0.01 Other | | 1.365 | | | 6.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43422 ave 43422 max 43422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43422 Ave neighs/atom = 374.328 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 : 1803158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1803158 -404.6317 -404.6317 -82.129114 240.44532 -116.12953 -370.70312 -404.6317 0 1803200 -404.63209 -404.63209 0.40161 6.4162158 -8.1527401 2.9413543 -404.63209 0 1803300 -404.63211 -404.63211 -2.2322408 0.82759426 -5.0657627 -2.458554 -404.63211 0 1803400 -404.63211 -404.63211 0.365235 1.5765979 -0.36854319 -0.11234976 -404.63211 0 1803500 -404.63211 -404.63211 0.020245114 -0.093419873 -0.03922633 0.19338155 -404.63211 0 1803600 -404.63211 -404.63211 -0.0018237006 0.014497556 0.0018501352 -0.021818793 -404.63211 0 1803700 -404.63211 -404.63211 -0.0020947539 -0.001798482 -0.0079656437 0.0034798641 -404.63211 0 1803800 -404.63211 -404.63211 0.00026427357 0.00040127892 0.00017937051 0.00021217128 -404.63211 0 1803900 -404.63211 -404.63211 4.2351988e-06 -1.3864229e-05 4.6419409e-06 2.1927884e-05 -404.63211 0 1804000 -404.63211 -404.63211 5.9176106e-09 8.1379109e-09 5.4245356e-09 4.1903853e-09 -404.63211 0 1804014 -404.63211 -404.63211 5.4136619e-09 4.4895811e-09 3.6806904e-09 8.0707143e-09 -404.63211 0 Loop time of 17.3484 on 1 procs for 856 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.631700528 -404.632110519 -404.632110519 Force two-norm initial, final = 0.403508 1.55129e-11 Force max component initial, final = 0.316735 6.89607e-12 Final line search alpha, max atom move = 1 6.89607e-12 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.66 | 15.66 | 15.66 | 0.0 | 90.27 Neigh | 0.26625 | 0.26625 | 0.26625 | 0.0 | 1.53 Comm | 0.43564 | 0.43564 | 0.43564 | 0.0 | 2.51 Output | 0.00043321 | 0.00043321 | 0.00043321 | 0.0 | 0.00 Modify | 0.0018842 | 0.0018842 | 0.0018842 | 0.0 | 0.01 Other | | 0.9837 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43440 ave 43440 max 43440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43440 Ave neighs/atom = 374.483 Neighbor list builds = 36 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1804014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1804014 -404.68851 -404.68851 -112.99678 386.22217 -193.66684 -531.54566 -404.68851 0 1804100 -404.68936 -404.68936 -9.4889291 3.3046425 -10.404401 -21.367028 -404.68936 0 1804200 -404.68938 -404.68938 1.016662 -2.9524537 0.15822855 5.8442111 -404.68938 0 1804300 -404.68938 -404.68938 2.0196936 1.1274482 3.1028163 1.8288163 -404.68938 0 1804400 -404.68938 -404.68938 0.062722159 -0.054633201 0.60179872 -0.35899904 -404.68938 0 1804500 -404.68938 -404.68938 0.23874479 0.30079702 0.15516287 0.26027449 -404.68938 0 1804600 -404.68938 -404.68938 0.073497639 0.071162417 0.13380768 0.015522819 -404.68938 0 1804700 -404.68938 -404.68938 -0.01602343 0.019682439 -0.02804837 -0.03970436 -404.68938 0 1804800 -404.68938 -404.68938 -1.4024134e-05 8.8809884e-05 -0.00011353769 -1.7344595e-05 -404.68938 0 1804900 -404.68938 -404.68938 1.0596284e-08 5.5522585e-08 3.2063196e-08 -5.5796929e-08 -404.68938 0 1804917 -404.68938 -404.68938 -1.2123665e-07 1.1259282e-07 -7.4498982e-08 -4.0180377e-07 -404.68938 0 Loop time of 19.0244 on 1 procs for 903 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.68851028 -404.689379656 -404.689379656 Force two-norm initial, final = 0.603535 3.63821e-10 Force max component initial, final = 0.454129 3.43308e-10 Final line search alpha, max atom move = 1 3.43308e-10 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.234 | 16.234 | 16.234 | 0.0 | 85.33 Neigh | 0.91959 | 0.91959 | 0.91959 | 0.0 | 4.83 Comm | 0.7051 | 0.7051 | 0.7051 | 0.0 | 3.71 Output | 0.00043344 | 0.00043344 | 0.00043344 | 0.0 | 0.00 Modify | 0.022491 | 0.022491 | 0.022491 | 0.0 | 0.12 Other | | 1.143 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43448 ave 43448 max 43448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43448 Ave neighs/atom = 374.552 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 : 1804917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1804917 -404.76037 -404.76037 -147.21139 480.90188 -259.21694 -663.3191 -404.76037 0 1805000 -404.76171 -404.76171 11.529337 26.355744 2.7854182 5.446848 -404.76171 0 1805100 -404.76173 -404.76173 -0.8873288 -5.4920121 5.7247424 -2.8947166 -404.76173 0 1805200 -404.76173 -404.76173 -0.60232426 0.33180341 -0.90979994 -1.2289762 -404.76173 0 1805300 -404.76173 -404.76173 0.12693373 0.068003109 0.063576827 0.24922125 -404.76173 0 1805400 -404.76173 -404.76173 0.11431953 0.046691643 0.062030897 0.23423606 -404.76173 0 1805500 -404.76173 -404.76173 -0.031581814 0.03008861 0.024670959 -0.14950501 -404.76173 0 1805600 -404.76173 -404.76173 -0.052079803 -0.073941762 -0.06633895 -0.015958697 -404.76173 0 1805700 -404.76173 -404.76173 0.045424746 0.047964421 0.011754512 0.076555306 -404.76173 0 1805800 -404.76173 -404.76173 0.001019893 0.0031463449 0.0065657751 -0.0066524411 -404.76173 0 1805900 -404.76173 -404.76173 -0.00017792355 -0.00019826892 -0.00017467213 -0.00016082961 -404.76173 0 1806000 -404.76173 -404.76173 -4.0284663e-06 -0.00010079807 -9.5336556e-05 0.00018404923 -404.76173 0 1806100 -404.76173 -404.76173 6.4128745e-11 6.7075242e-08 -9.5195409e-09 -5.7363315e-08 -404.76173 0 1806107 -404.76173 -404.76173 1.3160234e-08 2.0068648e-08 5.4928411e-09 1.3919212e-08 -404.76173 0 Loop time of 24.403 on 1 procs for 1190 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.76036835 -404.76173437 -404.76173437 Force two-norm initial, final = 0.756864 2.5627e-11 Force max component initial, final = 0.566653 1.7138e-11 Final line search alpha, max atom move = 1 1.7138e-11 Iterations, force evaluations = 1190 2380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.86 | 21.86 | 21.86 | 0.0 | 89.58 Neigh | 0.5614 | 0.5614 | 0.5614 | 0.0 | 2.30 Comm | 0.49523 | 0.49523 | 0.49523 | 0.0 | 2.03 Output | 0.00056362 | 0.00056362 | 0.00056362 | 0.0 | 0.00 Modify | 0.0026228 | 0.0026228 | 0.0026228 | 0.0 | 0.01 Other | | 1.483 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43484 ave 43484 max 43484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43484 Ave neighs/atom = 374.862 Neighbor list builds = 68 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1806107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1806107 -404.84214 -404.84214 -170.52642 555.44358 -298.06802 -768.95484 -404.84214 0 1806200 -404.84391 -404.84391 -12.170162 -26.815865 29.010366 -38.704986 -404.84391 0 1806300 -404.84395 -404.84395 -2.6632445 -6.7973869 -5.7489624 4.5566158 -404.84395 0 1806400 -404.84395 -404.84395 -3.594845 -1.6613299 -3.8647036 -5.2585016 -404.84395 0 1806500 -404.84395 -404.84395 1.2264626 3.7443496 0.57564579 -0.64060764 -404.84395 0 1806600 -404.84395 -404.84395 0.10914421 0.061491874 0.065591514 0.20034925 -404.84395 0 1806700 -404.84395 -404.84395 0.012260371 -0.11651699 0.2090971 -0.055798999 -404.84395 0 1806800 -404.84395 -404.84395 -0.016893859 -0.10702575 0.0086177568 0.047726418 -404.84395 0 1806862 -404.84395 -404.84395 0.01202896 0.0095993412 0.031432513 -0.0049449755 -404.84395 0 Loop time of 16.5217 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 = -404.842138882 -404.843947986 -404.843947986 Force two-norm initial, final = 0.874646 3.7423e-05 Force max component initial, final = 0.656812 2.68488e-05 Final line search alpha, max atom move = 1 2.68488e-05 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.51 | 13.51 | 13.51 | 0.0 | 81.77 Neigh | 1.329 | 1.329 | 1.329 | 0.0 | 8.04 Comm | 0.48525 | 0.48525 | 0.48525 | 0.0 | 2.94 Output | 0.00033307 | 0.00033307 | 0.00033307 | 0.0 | 0.00 Modify | 0.0016849 | 0.0016849 | 0.0016849 | 0.0 | 0.01 Other | | 1.196 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43492 ave 43492 max 43492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43492 Ave neighs/atom = 374.931 Neighbor list builds = 156 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1806862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1806862 -404.9278 -404.9278 -155.17529 641.8938 -340.7087 -766.71097 -404.9278 0 1806900 -404.92952 -404.92952 -3.8759351 -42.232998 -32.820413 63.425606 -404.92952 0 1807000 -404.92971 -404.92971 3.6046179 2.7202139 4.4706978 3.6229421 -404.92971 0 1807100 -404.92972 -404.92972 1.786351 0.74143353 0.62886696 3.9887525 -404.92972 0 1807200 -404.92972 -404.92972 0.23556735 0.35149112 2.0951622 -1.7399513 -404.92972 0 1807300 -404.92972 -404.92972 0.10404807 0.17034552 0.23097347 -0.089174772 -404.92972 0 1807400 -404.92972 -404.92972 0.037337812 0.024013849 0.075180187 0.012819402 -404.92972 0 1807500 -404.92972 -404.92972 -0.00740268 0.0073141966 -0.018940119 -0.010582117 -404.92972 0 1807532 -404.92972 -404.92972 0.005563697 0.0043576884 0.0037457516 0.008587651 -404.92972 0 Loop time of 14.4189 on 1 procs for 670 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.927797604 -404.929722067 -404.929722067 Force two-norm initial, final = 0.927574 1.09322e-05 Force max component initial, final = 0.6548 7.33515e-06 Final line search alpha, max atom move = 1 7.33515e-06 Iterations, force evaluations = 670 1340 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.285 | 12.285 | 12.285 | 0.0 | 85.20 Neigh | 1.0118 | 1.0118 | 1.0118 | 0.0 | 7.02 Comm | 0.26968 | 0.26968 | 0.26968 | 0.0 | 1.87 Output | 0.00033712 | 0.00033712 | 0.00033712 | 0.0 | 0.00 Modify | 0.0015292 | 0.0015292 | 0.0015292 | 0.0 | 0.01 Other | | 0.8506 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43492 ave 43492 max 43492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43492 Ave neighs/atom = 374.931 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 : 1807532 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1807532 -405.00902 -405.00902 -145.80316 640.81845 -357.63764 -720.59028 -405.00902 0 1807600 -405.01073 -405.01073 -35.268621 26.304787 -25.341042 -106.76961 -405.01073 0 1807700 -405.01079 -405.01079 -0.035869592 -8.3677042 7.4736367 0.78645864 -405.01079 0 1807800 -405.01079 -405.01079 -0.39095128 6.1365614 -3.7657336 -3.5436817 -405.01079 0 1807900 -405.01079 -405.01079 0.36194558 1.2989775 0.80926098 -1.0224017 -405.01079 0 1808000 -405.01079 -405.01079 0.1922623 0.094789647 -0.47915081 0.96114806 -405.01079 0 1808100 -405.01079 -405.01079 -0.024047722 -0.039921899 -0.011628615 -0.020592652 -405.01079 0 1808200 -405.01079 -405.01079 0.0069989947 -0.00011400355 -0.0012265153 0.022337503 -405.01079 0 1808300 -405.01079 -405.01079 -0.0033747531 -0.0054645687 -0.0046271318 -3.2558876e-05 -405.01079 0 1808400 -405.01079 -405.01079 -3.8738585e-08 -1.3662896e-07 -1.4210527e-07 1.6251847e-07 -405.01079 0 1808486 -405.01079 -405.01079 3.2079179e-08 1.4527395e-08 5.1413357e-08 3.0296784e-08 -405.01079 0 Loop time of 20.2094 on 1 procs for 954 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.009016212 -405.010793663 -405.010793663 Force two-norm initial, final = 0.901536 6.49587e-11 Force max component initial, final = 0.61533 4.39066e-11 Final line search alpha, max atom move = 1 4.39066e-11 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.188 | 17.188 | 17.188 | 0.0 | 85.05 Neigh | 1.0835 | 1.0835 | 1.0835 | 0.0 | 5.36 Comm | 0.61185 | 0.61185 | 0.61185 | 0.0 | 3.03 Output | 0.016761 | 0.016761 | 0.016761 | 0.0 | 0.08 Modify | 0.0021677 | 0.0021677 | 0.0021677 | 0.0 | 0.01 Other | | 1.307 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43496 ave 43496 max 43496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43496 Ave neighs/atom = 374.966 Neighbor list builds = 131 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 : 1808486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1808486 -405.07677 -405.07677 -120.31069 598.01371 -373.20323 -585.74256 -405.07677 0 1808500 -405.07781 -405.07781 -41.79486 -8.1991101 -87.2395 -29.945971 -405.07781 0 1808600 -405.07804 -405.07804 0.068836452 9.7804036 0.36757407 -9.9414683 -405.07804 0 1808700 -405.07806 -405.07806 -1.0225025 0.01602392 0.22412504 -3.3076565 -405.07806 0 1808800 -405.07806 -405.07806 -0.74482639 -4.0733722 -2.9023809 4.7412738 -405.07806 0 1808900 -405.07806 -405.07806 -1.4421072 -1.8707866 -2.5335589 0.078023785 -405.07806 0 1809000 -405.07806 -405.07806 -0.13268687 -0.25982199 -0.61634052 0.47810191 -405.07806 0 1809100 -405.07806 -405.07806 -0.015813843 -0.058819811 -0.045058914 0.056437196 -405.07806 0 1809200 -405.07806 -405.07806 -0.0036984182 0.0058882455 -0.0054171504 -0.01156635 -405.07806 0 1809271 -405.07806 -405.07806 0.00011784651 -0.0011924116 0.010761334 -0.0092153827 -405.07806 0 Loop time of 16.8203 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 = -405.076765416 -405.078056806 -405.078056806 Force two-norm initial, final = 0.800652 2.49488e-05 Force max component initial, final = 0.51059 9.18968e-06 Final line search alpha, max atom move = 1 9.18968e-06 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.439 | 14.439 | 14.439 | 0.0 | 85.84 Neigh | 1.0119 | 1.0119 | 1.0119 | 0.0 | 6.02 Comm | 0.36158 | 0.36158 | 0.36158 | 0.0 | 2.15 Output | 0.00038481 | 0.00038481 | 0.00038481 | 0.0 | 0.00 Modify | 0.0017829 | 0.0017829 | 0.0017829 | 0.0 | 0.01 Other | | 1.006 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43488 ave 43488 max 43488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43488 Ave neighs/atom = 374.897 Neighbor list builds = 120 Dangerous builds = 73 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1809271 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1809271 -405.12115 -405.12115 -82.972291 518.23096 -384.55199 -382.59584 -405.12115 0 1809300 -405.12169 -405.12169 -47.244602 -26.588253 -85.304598 -29.840956 -405.12169 0 1809400 -405.12175 -405.12175 6.0005975 13.440561 2.6341222 1.9271091 -405.12175 0 1809500 -405.12176 -405.12176 -1.6598106 -3.8055116 -0.73464656 -0.43927349 -405.12176 0 1809600 -405.12176 -405.12176 -0.020711303 -0.78227995 -0.22208877 0.94223481 -405.12176 0 1809700 -405.12176 -405.12176 -0.39143224 -0.37821188 -0.32935161 -0.46673323 -405.12176 0 1809800 -405.12176 -405.12176 0.028246011 0.01556117 0.016520924 0.052655939 -405.12176 0 1809900 -405.12176 -405.12176 0.065064137 0.027427028 0.016991875 0.15077351 -405.12176 0 1810000 -405.12176 -405.12176 -0.0052457048 -0.0039026327 -0.0063242454 -0.0055102361 -405.12176 0 1810100 -405.12176 -405.12176 -5.0594026e-06 -6.5469745e-06 -3.3497141e-06 -5.2815191e-06 -405.12176 0 1810158 -405.12176 -405.12176 3.1008549e-09 1.6625677e-08 -9.5800744e-09 2.2569618e-09 -405.12176 0 Loop time of 18.5197 on 1 procs for 887 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.121150246 -405.121756537 -405.121756537 Force two-norm initial, final = 0.650216 1.7182e-11 Force max component initial, final = 0.442378 1.41869e-11 Final line search alpha, max atom move = 1 1.41869e-11 Iterations, force evaluations = 887 1774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.177 | 16.177 | 16.177 | 0.0 | 87.35 Neigh | 0.67969 | 0.67969 | 0.67969 | 0.0 | 3.67 Comm | 0.44619 | 0.44619 | 0.44619 | 0.0 | 2.41 Output | 0.00045276 | 0.00045276 | 0.00045276 | 0.0 | 0.00 Modify | 0.0019662 | 0.0019662 | 0.0019662 | 0.0 | 0.01 Other | | 1.214 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43466 ave 43466 max 43466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43466 Ave neighs/atom = 374.707 Neighbor list builds = 74 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1810158 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1810158 -405.13375 -405.13375 -22.084121 394.98107 -359.12775 -102.10569 -405.13375 0 1810200 -405.13388 -405.13388 16.450631 13.030507 11.83259 24.488795 -405.13388 0 1810300 -405.13388 -405.13388 1.455183 1.6119837 3.4260956 -0.67253033 -405.13388 0 1810400 -405.13388 -405.13388 -1.5308798 -0.71261553 -0.3724903 -3.5075336 -405.13388 0 1810500 -405.13388 -405.13388 -0.11660048 -0.3478114 0.029036907 -0.03102695 -405.13388 0 1810600 -405.13388 -405.13388 0.097862975 0.025848767 -0.025196446 0.29293661 -405.13388 0 1810700 -405.13388 -405.13388 0.063088337 0.054938693 -0.013308396 0.14763471 -405.13388 0 1810738 -405.13388 -405.13388 -0.036120937 -0.050089506 -0.049584491 -0.0086888153 -405.13388 0 Loop time of 11.958 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 = -405.133752754 -405.133882741 -405.133882741 Force two-norm initial, final = 0.465659 8.22465e-05 Force max component initial, final = 0.337143 4.27445e-05 Final line search alpha, max atom move = 1 4.27445e-05 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.709 | 10.709 | 10.709 | 0.0 | 89.55 Neigh | 0.22623 | 0.22623 | 0.22623 | 0.0 | 1.89 Comm | 0.24128 | 0.24128 | 0.24128 | 0.0 | 2.02 Output | 0.00029159 | 0.00029159 | 0.00029159 | 0.0 | 0.00 Modify | 0.001302 | 0.001302 | 0.001302 | 0.0 | 0.01 Other | | 0.7802 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43438 ave 43438 max 43438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43438 Ave neighs/atom = 374.466 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 : 1810738 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1810738 -405.10879 -405.10879 46.653906 263.21594 -326.26928 203.01506 -405.10879 0 1810800 -405.109 -405.109 3.9680981 13.31739 -0.064497247 -1.3485983 -405.109 0 1810900 -405.10901 -405.10901 -0.13288116 -5.478401 1.3657451 3.7140124 -405.10901 0 1811000 -405.10901 -405.10901 -0.20069808 -0.581896 -2.0727707 2.0525724 -405.10901 0 1811100 -405.10901 -405.10901 -0.13845676 -0.024221547 0.25374845 -0.64489718 -405.10901 0 1811200 -405.10901 -405.10901 -0.096671335 -0.27214145 -0.65863881 0.64076626 -405.10901 0 1811300 -405.10901 -405.10901 0.076050748 0.32385279 -0.098457602 0.0027570515 -405.10901 0 1811400 -405.10901 -405.10901 -0.032982784 -0.045360966 0.078419427 -0.13200681 -405.10901 0 1811500 -405.10901 -405.10901 -0.010723601 0.00025124644 0.01623193 -0.04865398 -405.10901 0 1811600 -405.10901 -405.10901 -0.006960403 -0.023629341 0.010613034 -0.007864902 -405.10901 0 1811700 -405.10901 -405.10901 -0.0011372499 -0.0012769765 -0.0047974239 0.0026626508 -405.10901 0 1811735 -405.10901 -405.10901 0.0038885715 0.015054305 0.0064471354 -0.0098357265 -405.10901 0 Loop time of 20.5687 on 1 procs for 997 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.10878872 -405.109009982 -405.109009982 Force two-norm initial, final = 0.403476 1.73531e-05 Force max component initial, final = 0.278488 1.28484e-05 Final line search alpha, max atom move = 1 1.28484e-05 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.633 | 18.633 | 18.633 | 0.0 | 90.59 Neigh | 0.41334 | 0.41334 | 0.41334 | 0.0 | 2.01 Comm | 0.30586 | 0.30586 | 0.30586 | 0.0 | 1.49 Output | 0.02091 | 0.02091 | 0.02091 | 0.0 | 0.10 Modify | 0.022653 | 0.022653 | 0.022653 | 0.0 | 0.11 Other | | 1.172 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1811735 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1811735 -405.04492 -405.04492 112.93701 72.721277 -273.4245 539.51425 -405.04492 0 1811800 -405.04593 -405.04593 -25.866091 -14.764475 -4.4690576 -58.36474 -405.04593 0 1811900 -405.04596 -405.04596 -7.2229513 -14.45791 -5.362243 -1.8487012 -405.04596 0 1812000 -405.04596 -405.04596 -0.61159942 0.2488684 0.26335937 -2.347026 -405.04596 0 1812100 -405.04596 -405.04596 -1.9700135 -6.2779816 -0.36516112 0.73310219 -405.04596 0 1812200 -405.04597 -405.04597 -0.097701098 -0.031198045 -0.16018305 -0.1017222 -405.04597 0 1812300 -405.04597 -405.04597 0.088065093 0.13533023 0.11159258 0.017272463 -405.04597 0 1812400 -405.04597 -405.04597 -0.0014394914 -0.048237943 -0.0057429214 0.049662391 -405.04597 0 1812500 -405.04597 -405.04597 -0.00022362045 -0.0055907664 -0.00097878637 0.0058986914 -405.04597 0 1812564 -405.04597 -405.04597 -7.3583724e-06 -9.3916383e-05 -0.00013529563 0.00020713689 -405.04597 0 Loop time of 17.3799 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 = -405.044921559 -405.045965401 -405.045965401 Force two-norm initial, final = 0.545604 2.52047e-07 Force max component initial, final = 0.460522 1.76791e-07 Final line search alpha, max atom move = 1 1.76791e-07 Iterations, force evaluations = 829 1658 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.98 | 14.98 | 14.98 | 0.0 | 86.19 Neigh | 0.54175 | 0.54175 | 0.54175 | 0.0 | 3.12 Comm | 0.54746 | 0.54746 | 0.54746 | 0.0 | 3.15 Output | 0.00041294 | 0.00041294 | 0.00041294 | 0.0 | 0.00 Modify | 0.00193 | 0.00193 | 0.00193 | 0.0 | 0.01 Other | | 1.308 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43442 ave 43442 max 43442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43442 Ave neighs/atom = 374.5 Neighbor list builds = 78 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1812564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1812564 -404.94573 -404.94573 192.76809 -89.092591 -209.51959 876.91646 -404.94573 0 1812600 -404.94802 -404.94802 -77.011307 -170.1012 2.1705912 -63.103307 -404.94802 0 1812700 -404.94823 -404.94823 4.5285803 -3.8050732 11.174372 6.2164417 -404.94823 0 1812800 -404.94824 -404.94824 1.2141481 0.51353747 -1.7676299 4.8965368 -404.94824 0 1812900 -404.94824 -404.94824 0.67441966 0.89561082 0.5571551 0.57049305 -404.94824 0 1813000 -404.94824 -404.94824 0.37370698 1.252577 0.27598598 -0.40744201 -404.94824 0 1813100 -404.94824 -404.94824 0.17042408 0.0036734022 0.034791158 0.47280767 -404.94824 0 1813200 -404.94824 -404.94824 -0.041090116 -0.041511605 0.015899702 -0.097658445 -404.94824 0 1813280 -404.94824 -404.94824 -0.0035550479 0.0049583094 0.0056582601 -0.021281713 -404.94824 0 Loop time of 15.3932 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 = -404.945733085 -404.948239981 -404.948239981 Force two-norm initial, final = 0.815261 3.3012e-05 Force max component initial, final = 0.748596 1.81649e-05 Final line search alpha, max atom move = 1 1.81649e-05 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.071 | 13.071 | 13.071 | 0.0 | 84.91 Neigh | 0.9104 | 0.9104 | 0.9104 | 0.0 | 5.91 Comm | 0.3422 | 0.3422 | 0.3422 | 0.0 | 2.22 Output | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.00 Modify | 0.018016 | 0.018016 | 0.018016 | 0.0 | 0.12 Other | | 1.052 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43458 ave 43458 max 43458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43458 Ave neighs/atom = 374.638 Neighbor list builds = 104 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1813280 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1813280 -404.81905 -404.81905 253.46758 -253.35511 -171.18342 1184.9413 -404.81905 0 1813300 -404.82268 -404.82268 35.997739 7.6540409 63.687119 36.652057 -404.82268 0 1813400 -404.82315 -404.82315 6.5165099 0.86707665 -0.7242967 19.40675 -404.82315 0 1813500 -404.82316 -404.82316 3.0988987 -1.0778583 3.0710932 7.3034612 -404.82316 0 1813600 -404.82317 -404.82317 -1.776907 -2.2513113 -2.0704253 -1.0089845 -404.82317 0 1813700 -404.82317 -404.82317 0.4557963 2.6523216 -0.12927486 -1.1556578 -404.82317 0 1813800 -404.82317 -404.82317 0.4101794 0.38832621 0.34121313 0.50099886 -404.82317 0 1813900 -404.82317 -404.82317 0.11152979 0.31410609 0.028536376 -0.0080530839 -404.82317 0 1814000 -404.82317 -404.82317 -0.044064142 -0.030193146 -0.050847394 -0.051151886 -404.82317 0 1814017 -404.82317 -404.82317 -0.00071784421 0.0022784636 0.0110532 -0.015485197 -404.82317 0 Loop time of 16.0032 on 1 procs for 737 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.819052832 -404.823165771 -404.823165771 Force two-norm initial, final = 1.09684 2.26296e-05 Force max component initial, final = 1.01171 1.32189e-05 Final line search alpha, max atom move = 1 1.32189e-05 Iterations, force evaluations = 737 1474 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.605 | 13.605 | 13.605 | 0.0 | 85.02 Neigh | 1.0787 | 1.0787 | 1.0787 | 0.0 | 6.74 Comm | 0.42764 | 0.42764 | 0.42764 | 0.0 | 2.67 Output | 0.00037169 | 0.00037169 | 0.00037169 | 0.0 | 0.00 Modify | 0.022135 | 0.022135 | 0.022135 | 0.0 | 0.14 Other | | 0.8689 | | | 5.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43442 ave 43442 max 43442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43442 Ave neighs/atom = 374.5 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 : 1814017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1814017 -404.6745 -404.6745 279.05575 -411.89603 -127.00201 1376.0653 -404.6745 0 1814100 -404.67985 -404.67985 -38.09272 -50.613372 -85.728731 22.063945 -404.67985 0 1814200 -404.67991 -404.67991 -9.0416385 1.3633809 -14.068126 -14.42017 -404.67991 0 1814300 -404.67992 -404.67992 0.53041829 -2.2460459 3.266153 0.57114783 -404.67992 0 1814400 -404.67993 -404.67993 -1.6107891 -4.5732937 -0.26018581 0.0011123038 -404.67993 0 1814500 -404.67993 -404.67993 -1.1588664 -0.096005491 -0.19196919 -3.1886246 -404.67993 0 1814600 -404.67993 -404.67993 0.052882258 0.052017295 0.11133084 -0.0047013659 -404.67993 0 1814700 -404.67993 -404.67993 -0.19684643 -0.20038911 -0.20327875 -0.18687143 -404.67993 0 1814800 -404.67993 -404.67993 -0.0010278492 -0.001234113 -0.0013373778 -0.00051205678 -404.67993 0 1814900 -404.67993 -404.67993 -4.2773496e-06 -3.6254906e-06 -5.5528362e-06 -3.653722e-06 -404.67993 0 1814940 -404.67993 -404.67993 2.7427935e-08 -4.7147394e-07 -8.6879153e-09 5.6244566e-07 -404.67993 0 Loop time of 20.2978 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 = -404.674498024 -404.679926708 -404.679926708 Force two-norm initial, final = 1.29025 6.75887e-10 Force max component initial, final = 1.17514 4.80221e-10 Final line search alpha, max atom move = 1 4.80221e-10 Iterations, force evaluations = 923 1846 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.614 | 16.614 | 16.614 | 0.0 | 81.85 Neigh | 1.5044 | 1.5044 | 1.5044 | 0.0 | 7.41 Comm | 0.70637 | 0.70637 | 0.70637 | 0.0 | 3.48 Output | 0.00043583 | 0.00043583 | 0.00043583 | 0.0 | 0.00 Modify | 0.0021691 | 0.0021691 | 0.0021691 | 0.0 | 0.01 Other | | 1.471 | | | 7.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43411 ave 43411 max 43411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43411 Ave neighs/atom = 374.233 Neighbor list builds = 190 Dangerous builds = 130 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1814940 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1814940 -404.5222 -404.5222 282.51962 -524.98575 -92.293139 1464.8378 -404.5222 0 1815000 -404.5281 -404.5281 14.351046 28.193436 81.588813 -66.729112 -404.5281 0 1815100 -404.52822 -404.52822 2.3120267 -1.084247 10.162852 -2.142525 -404.52822 0 1815200 -404.52823 -404.52823 1.9628258 3.6177545 2.9680955 -0.69737274 -404.52823 0 1815300 -404.52823 -404.52823 0.70354313 0.30387077 0.75420183 1.0525568 -404.52823 0 1815400 -404.52823 -404.52823 -0.45654807 0.59747567 -0.24837916 -1.7187407 -404.52823 0 1815500 -404.52823 -404.52823 -0.080426277 -0.47826936 -0.43548936 0.67247989 -404.52823 0 1815600 -404.52823 -404.52823 -0.119032 -0.032612773 -0.013911 -0.31057224 -404.52823 0 1815674 -404.52823 -404.52823 -0.015422699 -0.014462346 0.0031396153 -0.034945367 -404.52823 0 Loop time of 15.7415 on 1 procs for 734 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.522195102 -404.528230185 -404.528230185 Force two-norm initial, final = 1.39328 3.87965e-05 Force max component initial, final = 1.25124 2.98436e-05 Final line search alpha, max atom move = 1 2.98436e-05 Iterations, force evaluations = 734 1468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.516 | 13.516 | 13.516 | 0.0 | 85.86 Neigh | 0.85927 | 0.85927 | 0.85927 | 0.0 | 5.46 Comm | 0.49126 | 0.49126 | 0.49126 | 0.0 | 3.12 Output | 0.020776 | 0.020776 | 0.020776 | 0.0 | 0.13 Modify | 0.0016973 | 0.0016973 | 0.0016973 | 0.0 | 0.01 Other | | 0.8523 | | | 5.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43387 ave 43387 max 43387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43387 Ave neighs/atom = 374.026 Neighbor list builds = 109 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 : 1815674 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1815674 -404.37089 -404.37089 317.81018 -537.31545 -27.398 1518.144 -404.37089 0 1815700 -404.3766 -404.3766 -48.432178 51.796863 -81.759797 -115.3336 -404.3766 0 1815800 -404.37701 -404.37701 0.0092801108 1.21905 1.7105199 -2.9017296 -404.37701 0 1815900 -404.37702 -404.37702 -0.26042964 2.6742472 0.79689284 -4.2524289 -404.37702 0 1816000 -404.37702 -404.37702 -1.972893 -0.086137067 -0.55646479 -5.2760771 -404.37702 0 1816100 -404.37702 -404.37702 -1.8082376 -2.157292 -2.0613261 -1.2060947 -404.37702 0 1816200 -404.37702 -404.37702 1.1976338 2.2302631 0.98627446 0.37636379 -404.37702 0 1816300 -404.37702 -404.37702 0.76928893 1.7001212 1.7466592 -1.1389136 -404.37702 0 1816400 -404.37702 -404.37702 0.095562284 0.083879978 0.3817738 -0.17896693 -404.37702 0 1816500 -404.37702 -404.37702 -0.2923551 -0.21847619 -0.27665895 -0.38193015 -404.37702 0 1816600 -404.37702 -404.37702 -0.0038392799 0.14661333 0.0084434527 -0.16657463 -404.37702 0 1816700 -404.37702 -404.37702 -0.0027057473 -0.0058126618 -0.014943705 0.012639125 -404.37702 0 1816800 -404.37702 -404.37702 0.0035783504 0.0027034089 0.0021804276 0.0058512147 -404.37702 0 1816858 -404.37702 -404.37702 -0.00089598118 -0.00091212843 -0.00090741133 -0.00086840378 -404.37702 0 Loop time of 24.9658 on 1 procs for 1184 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.370889135 -404.377020808 -404.377020808 Force two-norm initial, final = 1.43694 1.52052e-06 Force max component initial, final = 1.29709 7.79745e-07 Final line search alpha, max atom move = 1 7.79745e-07 Iterations, force evaluations = 1184 2367 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.898 | 21.898 | 21.898 | 0.0 | 87.71 Neigh | 1.1276 | 1.1276 | 1.1276 | 0.0 | 4.52 Comm | 0.68037 | 0.68037 | 0.68037 | 0.0 | 2.73 Output | 0.00055599 | 0.00055599 | 0.00055599 | 0.0 | 0.00 Modify | 0.019578 | 0.019578 | 0.019578 | 0.0 | 0.08 Other | | 1.24 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43310 ave 43310 max 43310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43310 Ave neighs/atom = 373.362 Neighbor list builds = 138 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1816858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1816858 -404.22814 -404.22814 279.66034 -564.31443 -21.643499 1424.9389 -404.22814 0 1816900 -404.23332 -404.23332 7.4942258 -28.263236 -7.5267734 58.272687 -404.23332 0 1817000 -404.23355 -404.23355 4.0299887 -1.704631 4.9938062 8.800791 -404.23355 0 1817100 -404.23356 -404.23356 -3.0894766 -4.3902722 -3.00975 -1.8684076 -404.23356 0 1817200 -404.23356 -404.23356 -0.10201892 0.61788169 -0.83446189 -0.089476577 -404.23356 0 1817300 -404.23356 -404.23356 -0.84293104 -1.0504023 -1.131043 -0.34734787 -404.23356 0 1817400 -404.23356 -404.23356 -0.44093389 -0.61773647 -0.62673716 -0.078328021 -404.23356 0 1817500 -404.23356 -404.23356 -0.46058339 -0.65402031 -0.65822653 -0.069503333 -404.23356 0 1817600 -404.23356 -404.23356 -0.34623761 -0.19980834 -0.94102977 0.10212527 -404.23356 0 1817700 -404.23356 -404.23356 -0.046808767 -0.043874494 -0.041025779 -0.055526027 -404.23356 0 1817800 -404.23356 -404.23356 0.010624788 0.021190072 0.015170832 -0.0044865409 -404.23356 0 1817900 -404.23356 -404.23356 0.0013703158 0.002003628 0.0023146781 -0.00020735883 -404.23356 0 1818000 -404.23356 -404.23356 -1.5006925e-06 5.7830951e-07 -2.4721792e-06 -2.6082077e-06 -404.23356 0 1818036 -404.23356 -404.23356 2.2131593e-08 2.3831679e-07 -1.8523136e-07 1.3309349e-08 -404.23356 0 Loop time of 24.5975 on 1 procs for 1178 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.228139855 -404.233561699 -404.233561699 Force two-norm initial, final = 1.36736 3.14295e-10 Force max component initial, final = 1.21781 2.03784e-10 Final line search alpha, max atom move = 1 2.03784e-10 Iterations, force evaluations = 1178 2356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.326 | 21.326 | 21.326 | 0.0 | 86.70 Neigh | 0.91072 | 0.91072 | 0.91072 | 0.0 | 3.70 Comm | 0.67739 | 0.67739 | 0.67739 | 0.0 | 2.75 Output | 0.0005765 | 0.0005765 | 0.0005765 | 0.0 | 0.00 Modify | 0.018931 | 0.018931 | 0.018931 | 0.0 | 0.08 Other | | 1.664 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 Neighbor list builds = 110 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1818036 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1818036 -404.09925 -404.09925 257.23119 -529.19947 -9.0929306 1309.986 -404.09925 0 1818100 -404.10355 -404.10355 1.249881 -31.03313 22.933899 11.848874 -404.10355 0 1818200 -404.10369 -404.10369 -14.712638 -0.63220728 -43.528948 0.023242543 -404.10369 0 1818300 -404.1037 -404.1037 1.0565576 0.27526035 1.026287 1.8681254 -404.1037 0 1818400 -404.1037 -404.1037 -0.050126285 0.42121919 2.1127187 -2.6843168 -404.1037 0 1818500 -404.1037 -404.1037 -0.68914931 0.90748955 -3.5357704 0.5608329 -404.1037 0 1818600 -404.1037 -404.1037 0.090918952 0.08829677 -0.89263255 1.0770926 -404.1037 0 1818700 -404.1037 -404.1037 0.29387168 0.41940224 0.70369946 -0.24148666 -404.1037 0 1818800 -404.1037 -404.1037 0.0022250353 0.055347274 -0.040790888 -0.0078812794 -404.1037 0 1818900 -404.1037 -404.1037 -0.00092369621 0.000134277 0.0012618072 -0.0041671728 -404.1037 0 1818955 -404.1037 -404.1037 -0.0013071106 -0.00080633834 0.00010026041 -0.0032152538 -404.1037 0 Loop time of 19.3938 on 1 procs for 919 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.099245225 -404.103698057 -404.103698057 Force two-norm initial, final = 1.25902 3.39672e-06 Force max component initial, final = 1.11988 2.74826e-06 Final line search alpha, max atom move = 1 2.74826e-06 Iterations, force evaluations = 919 1838 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.873 | 16.873 | 16.873 | 0.0 | 87.00 Neigh | 0.85768 | 0.85768 | 0.85768 | 0.0 | 4.42 Comm | 0.35926 | 0.35926 | 0.35926 | 0.0 | 1.85 Output | 0.00043201 | 0.00043201 | 0.00043201 | 0.0 | 0.00 Modify | 0.0021057 | 0.0021057 | 0.0021057 | 0.0 | 0.01 Other | | 1.301 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 Neighbor list builds = 108 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 : 1818955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1818955 -403.98862 -403.98862 231.18088 -458.34288 7.6607673 1144.2248 -403.98862 0 1819000 -403.99181 -403.99181 11.26983 12.92718 25.377187 -4.4948782 -403.99181 0 1819100 -403.99193 -403.99193 2.50855 0.9504022 17.057128 -10.48188 -403.99193 0 1819200 -403.99194 -403.99194 -0.63768451 3.2320828 -7.7472552 2.6021188 -403.99194 0 1819300 -403.99194 -403.99194 0.4911471 -0.24291339 2.2982013 -0.58184656 -403.99194 0 1819400 -403.99194 -403.99194 -0.37089429 -1.8789511 -0.91130801 1.6775762 -403.99194 0 1819500 -403.99194 -403.99194 -0.02935728 0.2800701 -0.39456763 0.026425696 -403.99194 0 1819600 -403.99194 -403.99194 -0.023707378 -0.057030204 -0.019939927 0.0058479974 -403.99194 0 1819700 -403.99194 -403.99194 0.01761574 0.021543646 0.012462151 0.018841421 -403.99194 0 1819717 -403.99194 -403.99194 -0.0044331425 -0.0051641029 -0.0015257053 -0.0066096192 -403.99194 0 Loop time of 16.1101 on 1 procs for 762 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.988620457 -403.991938455 -403.991938455 Force two-norm initial, final = 1.09749 7.39976e-06 Force max component initial, final = 0.978417 5.65123e-06 Final line search alpha, max atom move = 1 5.65123e-06 Iterations, force evaluations = 762 1524 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.82 | 13.82 | 13.82 | 0.0 | 85.79 Neigh | 0.92576 | 0.92576 | 0.92576 | 0.0 | 5.75 Comm | 0.43003 | 0.43003 | 0.43003 | 0.0 | 2.67 Output | 0.00041771 | 0.00041771 | 0.00041771 | 0.0 | 0.00 Modify | 0.0017064 | 0.0017064 | 0.0017064 | 0.0 | 0.01 Other | | 0.9321 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43234 ave 43234 max 43234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43234 Ave neighs/atom = 372.707 Neighbor list builds = 94 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1819717 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1819717 -403.89946 -403.89946 185.21965 -387.99385 9.8549081 933.79789 -403.89946 0 1819800 -403.90159 -403.90159 2.1682393 -6.2795942 -37.166711 49.951023 -403.90159 0 1819900 -403.90163 -403.90163 -5.9122521 -3.9218763 -2.3290341 -11.485846 -403.90163 0 1820000 -403.90164 -403.90164 2.520638 2.3900509 -5.1615279 10.333391 -403.90164 0 1820100 -403.90164 -403.90164 -0.89047993 -0.69097866 -0.5659647 -1.4144964 -403.90164 0 1820200 -403.90164 -403.90164 -0.22839884 -0.29292001 -0.23686106 -0.15541544 -403.90164 0 1820300 -403.90164 -403.90164 0.013911228 0.039056118 -0.0020176366 0.0046952032 -403.90164 0 1820346 -403.90164 -403.90164 0.053886498 0.024113196 0.10263832 0.034907973 -403.90164 0 Loop time of 13.7801 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 = -403.89946058 -403.901639318 -403.901639318 Force two-norm initial, final = 0.89935 0.00010381 Force max component initial, final = 0.798655 8.77944e-05 Final line search alpha, max atom move = 1 8.77944e-05 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.613 | 11.613 | 11.613 | 0.0 | 84.27 Neigh | 1.079 | 1.079 | 1.079 | 0.0 | 7.83 Comm | 0.39929 | 0.39929 | 0.39929 | 0.0 | 2.90 Output | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.00 Modify | 0.0014255 | 0.0014255 | 0.0014255 | 0.0 | 0.01 Other | | 0.6875 | | | 4.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 130 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1820346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1820346 -403.83387 -403.83387 134.32079 -286.53471 6.211327 683.28576 -403.83387 0 1820400 -403.83501 -403.83501 -4.1979046 -1.3384675 11.508058 -22.763304 -403.83501 0 1820500 -403.83504 -403.83504 7.9082676 13.541346 -0.25915869 10.442616 -403.83504 0 1820600 -403.83505 -403.83505 -1.1046103 -2.004515 -1.1680772 -0.14123886 -403.83505 0 1820700 -403.83505 -403.83505 0.89033052 0.8476705 0.66761473 1.1557063 -403.83505 0 1820800 -403.83505 -403.83505 0.048783297 -0.075174679 0.01948475 0.20203982 -403.83505 0 1820900 -403.83505 -403.83505 -0.041248396 0.015438555 -0.026990475 -0.11219327 -403.83505 0 1821000 -403.83505 -403.83505 0.05369232 0.067534343 0.092106075 0.0014365431 -403.83505 0 1821100 -403.83505 -403.83505 -4.0512608e-05 -0.00097616634 0.00058063671 0.0002739918 -403.83505 0 1821200 -403.83505 -403.83505 1.0276408e-08 3.5736922e-09 4.2791789e-08 -1.5536257e-08 -403.83505 0 1821300 -403.83505 -403.83505 1.0473764e-08 2.2109637e-08 -3.1389637e-08 4.0701291e-08 -403.83505 0 1821361 -403.83505 -403.83505 9.0715616e-09 6.8557115e-09 9.2193879e-09 1.1139585e-08 -403.83505 0 Loop time of 20.8369 on 1 procs for 1015 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.833867518 -403.83504625 -403.83504625 Force two-norm initial, final = 0.659359 1.80369e-11 Force max component initial, final = 0.584504 9.52868e-12 Final line search alpha, max atom move = 1 9.52868e-12 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.385 | 18.385 | 18.385 | 0.0 | 88.23 Neigh | 0.57384 | 0.57384 | 0.57384 | 0.0 | 2.75 Comm | 0.56597 | 0.56597 | 0.56597 | 0.0 | 2.72 Output | 0.00048828 | 0.00048828 | 0.00048828 | 0.0 | 0.00 Modify | 0.02266 | 0.02266 | 0.02266 | 0.0 | 0.11 Other | | 1.289 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1821361 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1821361 -403.79297 -403.79297 96.314957 -171.97534 13.170912 447.7493 -403.79297 0 1821400 -403.79343 -403.79343 -8.5299589 -12.37666 -16.536328 3.3231111 -403.79343 0 1821500 -403.79346 -403.79346 0.16516943 0.81534343 -0.20120746 -0.11862769 -403.79346 0 1821600 -403.79346 -403.79346 -1.0378833 1.5133179 -3.8339677 -0.79300008 -403.79346 0 1821700 -403.79346 -403.79346 0.0050870444 0.21894502 0.10896507 -0.31264895 -403.79346 0 1821800 -403.79346 -403.79346 0.16126006 0.010530297 0.33861539 0.13463451 -403.79346 0 1821900 -403.79346 -403.79346 0.13411785 0.10399485 0.12122382 0.17713488 -403.79346 0 1822000 -403.79346 -403.79346 -0.0011264269 -0.013623271 -0.026185551 0.036429542 -403.79346 0 1822100 -403.79346 -403.79346 -0.0089946936 -0.010498894 -0.023117776 0.0066325891 -403.79346 0 1822200 -403.79346 -403.79346 -0.0069240235 0.0010885648 0.0012975162 -0.023158151 -403.79346 0 1822300 -403.79346 -403.79346 -0.0018676949 -0.0063444744 -0.0022958757 0.0030372654 -403.79346 0 1822370 -403.79346 -403.79346 -0.0017106728 0.00095673324 0.00084159109 -0.0069303428 -403.79346 0 Loop time of 20.4999 on 1 procs for 1009 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.792974715 -403.793460108 -403.793460108 Force two-norm initial, final = 0.426136 1.05306e-05 Force max component initial, final = 0.383072 5.92907e-06 Final line search alpha, max atom move = 1 5.92907e-06 Iterations, force evaluations = 1009 2018 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.506 | 18.506 | 18.506 | 0.0 | 90.27 Neigh | 0.21047 | 0.21047 | 0.21047 | 0.0 | 1.03 Comm | 0.51809 | 0.51809 | 0.51809 | 0.0 | 2.53 Output | 0.00046563 | 0.00046563 | 0.00046563 | 0.0 | 0.00 Modify | 0.0023041 | 0.0023041 | 0.0023041 | 0.0 | 0.01 Other | | 1.263 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 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 : 1822370 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1822370 -403.7777 -403.7777 37.978075 -58.231543 1.79362 170.37215 -403.7777 0 1822400 -403.77778 -403.77778 -3.9314869 9.2589389 -2.7886874 -18.264712 -403.77778 0 1822500 -403.77778 -403.77778 0.15967365 -1.4785375 1.3314214 0.62613709 -403.77778 0 1822600 -403.77778 -403.77778 0.14881033 0.3392658 0.38912956 -0.28196439 -403.77778 0 1822700 -403.77778 -403.77778 -0.042042846 -0.14227106 0.039887357 -0.023744832 -403.77778 0 1822761 -403.77778 -403.77778 -0.0001810823 -0.030451637 0.01595546 0.01395293 -403.77778 0 Loop time of 8.10407 on 1 procs for 391 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.777702956 -403.777782238 -403.777782238 Force two-norm initial, final = 0.160928 4.00378e-05 Force max component initial, final = 0.145775 2.60568e-05 Final line search alpha, max atom move = 1 2.60568e-05 Iterations, force evaluations = 391 782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2253 | 7.2253 | 7.2253 | 0.0 | 89.16 Neigh | 0.20205 | 0.20205 | 0.20205 | 0.0 | 2.49 Comm | 0.19765 | 0.19765 | 0.19765 | 0.0 | 2.44 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.00 Modify | 0.041746 | 0.041746 | 0.041746 | 0.0 | 0.52 Other | | 0.4371 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1822761 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1822761 -403.78813 -403.78813 -10.724552 59.392983 -1.3395922 -90.227047 -403.78813 0 1822800 -403.78816 -403.78816 4.4925372 2.1887839 5.3003184 5.9885094 -403.78816 0 1822900 -403.78817 -403.78817 0.24289146 1.7353378 0.21421649 -1.2208799 -403.78817 0 1823000 -403.78817 -403.78817 0.068364017 -0.2659564 1.0145461 -0.54349762 -403.78817 0 1823100 -403.78817 -403.78817 0.25205278 -1.2250084 -1.9960043 3.9771711 -403.78817 0 1823200 -403.78817 -403.78817 -0.071662505 0.16779033 0.042309382 -0.42508722 -403.78817 0 1823300 -403.78817 -403.78817 0.0019905218 0.021644457 0.039244036 -0.054916928 -403.78817 0 1823305 -403.78817 -403.78817 0.0060488878 -0.017501546 -0.0094565799 0.045104789 -403.78817 0 Loop time of 10.99 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 = -403.788125406 -403.788168146 -403.788168146 Force two-norm initial, final = 0.0986153 4.74107e-05 Force max component initial, final = 0.0772036 3.85948e-05 Final line search alpha, max atom move = 1 3.85948e-05 Iterations, force evaluations = 544 1088 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.005 | 10.005 | 10.005 | 0.0 | 91.04 Neigh | 0.11616 | 0.11616 | 0.11616 | 0.0 | 1.06 Comm | 0.26524 | 0.26524 | 0.26524 | 0.0 | 2.41 Output | 0.00028801 | 0.00028801 | 0.00028801 | 0.0 | 0.00 Modify | 0.0012321 | 0.0012321 | 0.0012321 | 0.0 | 0.01 Other | | 0.6016 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43320 ave 43320 max 43320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43320 Ave neighs/atom = 373.448 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1823305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1823305 -403.82432 -403.82432 -68.629332 156.61885 -5.3361112 -357.17073 -403.82432 0 1823400 -403.82466 -403.82466 13.613603 9.6979143 11.764959 19.377936 -403.82466 0 1823500 -403.82467 -403.82467 1.3473774 0.85206522 4.7359073 -1.5458405 -403.82467 0 1823600 -403.82467 -403.82467 0.74322377 -0.26375045 1.0727416 1.4206801 -403.82467 0 1823700 -403.82467 -403.82467 0.79765742 0.84140006 1.038905 0.51266723 -403.82467 0 1823800 -403.82467 -403.82467 -0.026887134 -0.097930422 -0.37326709 0.3905361 -403.82467 0 1823900 -403.82467 -403.82467 0.10735322 0.35190719 -0.034220082 0.0043725366 -403.82467 0 1824000 -403.82467 -403.82467 -0.024578918 -0.0081778519 -0.016543469 -0.049015434 -403.82467 0 1824100 -403.82467 -403.82467 -0.00044772727 0.018103698 -0.017782437 -0.0016644428 -403.82467 0 1824200 -403.82467 -403.82467 -2.1675674e-07 -2.3484457e-06 1.8245585e-06 -1.2638297e-07 -403.82467 0 1824300 -403.82467 -403.82467 -1.0281528e-08 -1.6786848e-08 -1.8728903e-08 4.6711675e-09 -403.82467 0 1824321 -403.82467 -403.82467 -5.1269136e-10 -1.0520097e-08 1.1333466e-08 -2.3514428e-09 -403.82467 0 Loop time of 20.7451 on 1 procs for 1016 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.824317836 -403.824670424 -403.824670424 Force two-norm initial, final = 0.348005 1.77864e-11 Force max component initial, final = 0.305612 9.69704e-12 Final line search alpha, max atom move = 1 9.69704e-12 Iterations, force evaluations = 1016 2032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.349 | 18.349 | 18.349 | 0.0 | 88.45 Neigh | 0.42463 | 0.42463 | 0.42463 | 0.0 | 2.05 Comm | 0.65496 | 0.65496 | 0.65496 | 0.0 | 3.16 Output | 0.00046659 | 0.00046659 | 0.00046659 | 0.0 | 0.00 Modify | 0.0023184 | 0.0023184 | 0.0023184 | 0.0 | 0.01 Other | | 1.314 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43340 ave 43340 max 43340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43340 Ave neighs/atom = 373.621 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1824321 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1824321 -403.88546 -403.88546 -132.96446 248.0174 -14.243313 -632.66747 -403.88546 0 1824400 -403.88646 -403.88646 8.6844604 16.082913 5.5637911 4.4066773 -403.88646 0 1824500 -403.88648 -403.88648 -0.8748779 6.8644462 -1.5054959 -7.9835841 -403.88648 0 1824600 -403.88649 -403.88649 -1.5221308 -0.73967853 -0.11571411 -3.7109999 -403.88649 0 1824700 -403.88649 -403.88649 -0.23900836 -0.27069945 0.24998527 -0.69631091 -403.88649 0 1824800 -403.88649 -403.88649 0.26746111 0.62140832 0.41053829 -0.22956328 -403.88649 0 1824900 -403.88649 -403.88649 -0.056875425 -0.035395646 -0.027854914 -0.10737571 -403.88649 0 1824965 -403.88649 -403.88649 0.022011953 0.038537208 -0.0136584 0.041157053 -403.88649 0 Loop time of 13.4642 on 1 procs for 644 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.885462375 -403.886485734 -403.886485734 Force two-norm initial, final = 0.604347 6.97169e-05 Force max component initial, final = 0.541303 3.52149e-05 Final line search alpha, max atom move = 1 3.52149e-05 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.685 | 11.685 | 11.685 | 0.0 | 86.79 Neigh | 0.46643 | 0.46643 | 0.46643 | 0.0 | 3.46 Comm | 0.39347 | 0.39347 | 0.39347 | 0.0 | 2.92 Output | 0.00027537 | 0.00027537 | 0.00027537 | 0.0 | 0.00 Modify | 0.0218 | 0.0218 | 0.0218 | 0.0 | 0.16 Other | | 0.8968 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43336 ave 43336 max 43336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43336 Ave neighs/atom = 373.586 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 : 1824965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1824965 -403.97048 -403.97048 -148.09511 378.58787 6.8464287 -829.71964 -403.97048 0 1825000 -403.97224 -403.97224 -17.033005 -48.340347 -46.132721 43.374052 -403.97224 0 1825100 -403.97235 -403.97235 14.773177 17.090688 15.743287 11.485557 -403.97235 0 1825200 -403.97236 -403.97236 -0.14899118 0.076996889 -0.26637276 -0.25759768 -403.97236 0 1825300 -403.97236 -403.97236 0.078782707 -0.85635054 0.20864521 0.88405345 -403.97236 0 1825400 -403.97236 -403.97236 -0.29505759 0.14856125 0.22373848 -1.2574725 -403.97236 0 1825500 -403.97236 -403.97236 -0.27812188 0.017332909 0.044214956 -0.89591351 -403.97236 0 1825600 -403.97236 -403.97236 -0.21759342 0.01447643 -0.025137054 -0.64211964 -403.97236 0 1825700 -403.97236 -403.97236 -0.17500299 -0.13006113 -0.37353939 -0.021408451 -403.97236 0 1825800 -403.97236 -403.97236 -0.00042292614 0.0013454623 0.029899224 -0.032513464 -403.97236 0 1825900 -403.97236 -403.97236 -0.0079780192 -0.010814453 0.00052998775 -0.013649593 -403.97236 0 1826000 -403.97236 -403.97236 -0.004280284 -0.0056086453 -0.0046307438 -0.0026014628 -403.97236 0 1826100 -403.97236 -403.97236 -2.1288704e-05 -2.213646e-05 -2.1247645e-05 -2.0482007e-05 -403.97236 0 1826200 -403.97236 -403.97236 -2.3748266e-08 -3.0010687e-08 -1.6487613e-08 -2.4746497e-08 -403.97236 0 1826300 -403.97236 -403.97236 -3.965869e-08 -1.1311008e-08 -5.0385451e-08 -5.7279613e-08 -403.97236 0 1826358 -403.97236 -403.97236 1.5667168e-09 2.026812e-09 1.4260851e-10 2.5307298e-09 -403.97236 0 Loop time of 28.6097 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 = -403.970479902 -403.972361412 -403.972361412 Force two-norm initial, final = 0.81154 5.53245e-12 Force max component initial, final = 0.7098 2.16514e-12 Final line search alpha, max atom move = 1 2.16514e-12 Iterations, force evaluations = 1393 2786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.409 | 25.409 | 25.409 | 0.0 | 88.81 Neigh | 0.81973 | 0.81973 | 0.81973 | 0.0 | 2.87 Comm | 0.75551 | 0.75551 | 0.75551 | 0.0 | 2.64 Output | 0.00068688 | 0.00068688 | 0.00068688 | 0.0 | 0.00 Modify | 0.0032802 | 0.0032802 | 0.0032802 | 0.0 | 0.01 Other | | 1.621 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43332 ave 43332 max 43332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43332 Ave neighs/atom = 373.552 Neighbor list builds = 97 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1826358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1826358 -404.07743 -404.07743 -220.16117 409.89367 1.3339806 -1071.7112 -404.07743 0 1826400 -404.08031 -404.08031 -76.483783 -59.283288 -196.6068 26.438735 -404.08031 0 1826500 -404.08044 -404.08044 -0.23071834 -2.8764754 3.7789669 -1.5946465 -404.08044 0 1826600 -404.08044 -404.08044 1.7098989 -2.0704307 5.9679507 1.2321767 -404.08044 0 1826700 -404.08044 -404.08044 0.24053286 0.56216736 0.33120853 -0.17177732 -404.08044 0 1826800 -404.08044 -404.08044 -0.064148323 0.76050101 0.53103024 -1.4839762 -404.08044 0 1826900 -404.08044 -404.08044 -0.25910015 -0.48840628 -0.46116628 0.17227212 -404.08044 0 1827000 -404.08044 -404.08044 -0.15456777 -0.058633581 -0.40496017 -0.00010955358 -404.08044 0 1827012 -404.08044 -404.08044 0.0034320761 0.0055883759 -0.0040407947 0.0087486471 -404.08044 0 Loop time of 13.854 on 1 procs for 654 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.077426237 -404.080440836 -404.080440836 Force two-norm initial, final = 1.02049 2.23747e-05 Force max component initial, final = 0.916668 7.48375e-06 Final line search alpha, max atom move = 1 7.48375e-06 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.011 | 12.011 | 12.011 | 0.0 | 86.70 Neigh | 0.61846 | 0.61846 | 0.61846 | 0.0 | 4.46 Comm | 0.42095 | 0.42095 | 0.42095 | 0.0 | 3.04 Output | 0.00032377 | 0.00032377 | 0.00032377 | 0.0 | 0.00 Modify | 0.017806 | 0.017806 | 0.017806 | 0.0 | 0.13 Other | | 0.7856 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43308 ave 43308 max 43308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43308 Ave neighs/atom = 373.345 Neighbor list builds = 87 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1827012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1827012 -404.2034 -404.2034 -248.00682 471.93877 11.745869 -1227.7051 -404.2034 0 1827100 -404.2075 -404.2075 0.51316571 2.8400763 0.65129591 -1.9518751 -404.2075 0 1827200 -404.2075 -404.2075 -1.488562 -4.538563 1.6677426 -1.5948656 -404.2075 0 1827300 -404.2075 -404.2075 -0.5571082 -0.21974271 -1.7685457 0.31696383 -404.2075 0 1827400 -404.2075 -404.2075 1.2129579 0.91543255 1.808066 0.91537505 -404.2075 0 1827500 -404.2075 -404.2075 0.51956599 0.12573999 -0.13192423 1.5648822 -404.2075 0 1827600 -404.2075 -404.2075 -0.048977906 -0.40415417 -0.1120841 0.36930455 -404.2075 0 1827700 -404.2075 -404.2075 -0.019514147 0.0050723269 -0.0038535091 -0.059761259 -404.2075 0 1827800 -404.2075 -404.2075 0.0051170782 0.065828191 -0.038907917 -0.01156904 -404.2075 0 1827869 -404.2075 -404.2075 0.030945012 0.037136525 0.036230347 0.019468163 -404.2075 0 Loop time of 17.7269 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 = -404.203398879 -404.207504282 -404.207504282 Force two-norm initial, final = 1.17104 4.86256e-05 Force max component initial, final = 1.04987 3.17426e-05 Final line search alpha, max atom move = 1 3.17426e-05 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.83 | 15.83 | 15.83 | 0.0 | 89.30 Neigh | 0.53478 | 0.53478 | 0.53478 | 0.0 | 3.02 Comm | 0.32993 | 0.32993 | 0.32993 | 0.0 | 1.86 Output | 0.00040197 | 0.00040197 | 0.00040197 | 0.0 | 0.00 Modify | 0.001895 | 0.001895 | 0.001895 | 0.0 | 0.01 Other | | 1.03 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43316 ave 43316 max 43316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43316 Ave neighs/atom = 373.414 Neighbor list builds = 68 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1827869 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1827869 -404.34426 -404.34426 -267.12946 518.87557 18.123821 -1338.3878 -404.34426 0 1827900 -404.34875 -404.34875 -40.657522 23.734477 -153.23555 7.5285016 -404.34875 0 1828000 -404.34929 -404.34929 -18.304225 -18.929043 -16.272671 -19.710959 -404.34929 0 1828100 -404.3493 -404.3493 4.0315899 0.4556541 3.736894 7.9022215 -404.3493 0 1828200 -404.3493 -404.3493 -0.080937933 1.395715 -0.3720251 -1.2665037 -404.3493 0 1828300 -404.3493 -404.3493 -0.246438 0.59423436 -0.50075752 -0.83279083 -404.3493 0 1828400 -404.3493 -404.3493 -0.24919928 -0.31221211 -0.33770478 -0.097680935 -404.3493 0 1828500 -404.3493 -404.3493 -0.29154167 -0.3967349 -0.38186072 -0.096029384 -404.3493 0 1828600 -404.3493 -404.3493 -0.8182049 -0.59269212 -1.4368621 -0.42506046 -404.3493 0 1828700 -404.3493 -404.3493 0.13106883 0.24710256 0.22040527 -0.074301339 -404.3493 0 1828800 -404.3493 -404.3493 0.23043 0.38152823 0.3336232 -0.023861411 -404.3493 0 1828900 -404.3493 -404.3493 0.099248261 0.15473428 0.13099356 0.012016936 -404.3493 0 1829000 -404.3493 -404.3493 0.028019317 -0.027438462 -0.030774495 0.14227091 -404.3493 0 1829100 -404.3493 -404.3493 -0.0400411 -0.043581568 -0.04380282 -0.032738913 -404.3493 0 1829200 -404.3493 -404.3493 0.0089319064 0.082746088 0.045545395 -0.10149576 -404.3493 0 1829218 -404.3493 -404.3493 0.0037535402 0.0060709054 0.0067304512 -0.0015407359 -404.3493 0 Loop time of 27.8061 on 1 procs for 1349 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 = -404.34425582 -404.349303083 -404.349303083 Force two-norm initial, final = 1.27906 9.5965e-06 Force max component initial, final = 1.14423 5.75292e-06 Final line search alpha, max atom move = 0.5 2.87646e-06 Iterations, force evaluations = 1349 2698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.827 | 24.827 | 24.827 | 0.0 | 89.29 Neigh | 0.86952 | 0.86952 | 0.86952 | 0.0 | 3.13 Comm | 0.64503 | 0.64503 | 0.64503 | 0.0 | 2.32 Output | 0.00069404 | 0.00069404 | 0.00069404 | 0.0 | 0.00 Modify | 0.0031066 | 0.0031066 | 0.0031066 | 0.0 | 0.01 Other | | 1.461 | | | 5.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7236 ave 7236 max 7236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43320 ave 43320 max 43320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43320 Ave neighs/atom = 373.448 Neighbor list builds = 100 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1829218 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1829218 -404.49437 -404.49437 -290.28975 507.00714 25.63581 -1403.5122 -404.49437 0 1829300 -404.4999 -404.4999 -39.554229 -107.59662 -43.239726 32.173661 -404.4999 0 1829400 -404.50009 -404.50009 -3.0873061 -3.664633 3.9496974 -9.5469828 -404.50009 0 1829500 -404.50009 -404.50009 -0.23119521 -3.1223196 4.9287272 -2.4999932 -404.50009 0 1829600 -404.50009 -404.50009 -1.276314 -1.0625313 -2.1528712 -0.61353955 -404.50009 0 1829700 -404.50009 -404.50009 -0.94516588 -0.4641878 -0.98476402 -1.3865458 -404.50009 0 1829800 -404.50009 -404.50009 0.0040329359 0.012761833 0.033033412 -0.033696437 -404.50009 0 1829884 -404.50009 -404.50009 0.041922552 0.044108493 0.042980017 0.038679147 -404.50009 0 Loop time of 14.4 on 1 procs for 666 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.494373157 -404.50009409 -404.50009409 Force two-norm initial, final = 1.33131 6.24433e-05 Force max component initial, final = 1.19957 3.76787e-05 Final line search alpha, max atom move = 1 3.76787e-05 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.083 | 12.083 | 12.083 | 0.0 | 83.91 Neigh | 0.92866 | 0.92866 | 0.92866 | 0.0 | 6.45 Comm | 0.44655 | 0.44655 | 0.44655 | 0.0 | 3.10 Output | 0.020705 | 0.020705 | 0.020705 | 0.0 | 0.14 Modify | 0.0015285 | 0.0015285 | 0.0015285 | 0.0 | 0.01 Other | | 0.9197 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7236 ave 7236 max 7236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43368 ave 43368 max 43368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43368 Ave neighs/atom = 373.862 Neighbor list builds = 123 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 : 1829884 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1829884 -404.6472 -404.6472 -289.48223 479.70846 62.024412 -1410.1795 -404.6472 0 1829900 -404.65188 -404.65188 -57.622696 34.969398 -88.74884 -119.08865 -404.65188 0 1830000 -404.65304 -404.65304 3.8454539 33.981041 -2.0892742 -20.355405 -404.65304 0 1830100 -404.65307 -404.65307 -1.0073368 0.41187717 0.24732745 -3.6812151 -404.65307 0 1830200 -404.65308 -404.65308 3.9590698 2.3645189 4.343047 5.1696434 -404.65308 0 1830300 -404.65308 -404.65308 -0.48021695 -0.29465749 0.72782463 -1.873818 -404.65308 0 1830400 -404.65308 -404.65308 0.12428234 -0.054142626 -0.029162124 0.45615177 -404.65308 0 1830500 -404.65308 -404.65308 -0.059432326 0.021232885 0.020512445 -0.22004231 -404.65308 0 1830600 -404.65308 -404.65308 0.013654395 -0.0033246957 0.025417229 0.018870651 -404.65308 0 1830700 -404.65308 -404.65308 0.00052123282 -0.01083576 0.0044608792 0.0079385794 -404.65308 0 1830800 -404.65308 -404.65308 -0.0014332877 -0.0023652654 -0.0014959493 -0.00043864857 -404.65308 0 1830861 -404.65308 -404.65308 0.0002190562 -0.00061713242 0.0015773431 -0.00030304202 -404.65308 0 Loop time of 20.3251 on 1 procs for 977 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.647198128 -404.653076106 -404.653076106 Force two-norm initial, final = 1.33036 1.50036e-06 Force max component initial, final = 1.20493 1.34748e-06 Final line search alpha, max atom move = 1 1.34748e-06 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.867 | 17.867 | 17.867 | 0.0 | 87.90 Neigh | 0.67553 | 0.67553 | 0.67553 | 0.0 | 3.32 Comm | 0.52439 | 0.52439 | 0.52439 | 0.0 | 2.58 Output | 0.0004859 | 0.0004859 | 0.0004859 | 0.0 | 0.00 Modify | 0.0022802 | 0.0022802 | 0.0022802 | 0.0 | 0.01 Other | | 1.256 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43384 ave 43384 max 43384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43384 Ave neighs/atom = 374 Neighbor list builds = 90 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1830861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1830861 -404.79401 -404.79401 -275.84032 413.22614 100.81536 -1341.5625 -404.79401 0 1830900 -404.79898 -404.79898 -83.585032 -217.79776 91.130094 -124.08743 -404.79898 0 1831000 -404.7994 -404.7994 -13.437407 3.8611815 -33.059365 -11.114039 -404.7994 0 1831100 -404.79941 -404.79941 -3.3233629 -0.93073452 -3.3979109 -5.6414433 -404.79941 0 1831200 -404.79941 -404.79941 4.3294402 5.1677784 2.868101 4.952441 -404.79941 0 1831300 -404.79941 -404.79941 0.21407706 0.1086842 0.33270285 0.20084413 -404.79941 0 1831400 -404.79941 -404.79941 -0.099846622 -0.049630817 -0.013024905 -0.23688414 -404.79941 0 1831500 -404.79941 -404.79941 0.014970244 0.0011801801 0.043399188 0.00033136462 -404.79941 0 1831600 -404.79941 -404.79941 -0.0025141605 -0.0028420375 -0.002075227 -0.002625217 -404.79941 0 1831700 -404.79941 -404.79941 1.8050113e-06 -8.0476997e-07 -6.3239109e-06 1.2543715e-05 -404.79941 0 1831800 -404.79941 -404.79941 2.6886449e-08 -2.9537186e-09 4.7268702e-08 3.6344363e-08 -404.79941 0 1831810 -404.79941 -404.79941 1.7380198e-08 1.3454641e-08 3.3827507e-08 4.8584449e-09 -404.79941 0 Loop time of 19.9559 on 1 procs for 949 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.794005639 -404.799407299 -404.799407299 Force two-norm initial, final = 1.2565 3.37827e-11 Force max component initial, final = 1.14599 2.88902e-11 Final line search alpha, max atom move = 1 2.88902e-11 Iterations, force evaluations = 949 1898 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.465 | 17.465 | 17.465 | 0.0 | 87.52 Neigh | 0.97096 | 0.97096 | 0.97096 | 0.0 | 4.87 Comm | 0.49193 | 0.49193 | 0.49193 | 0.0 | 2.47 Output | 0.020951 | 0.020951 | 0.020951 | 0.0 | 0.10 Modify | 0.0021591 | 0.0021591 | 0.0021591 | 0.0 | 0.01 Other | | 1.004 | | | 5.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43424 ave 43424 max 43424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43424 Ave neighs/atom = 374.345 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 : 1831810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1831810 -404.92498 -404.92498 -244.73988 274.5905 152.4581 -1161.2682 -404.92498 0 1831900 -404.92907 -404.92907 56.711868 37.722724 4.3340947 128.07879 -404.92907 0 1832000 -404.92918 -404.92918 -2.1926198 -1.9044674 0.86745564 -5.5408476 -404.92918 0 1832100 -404.92918 -404.92918 -0.86516635 -2.4018396 -2.738646 2.5449866 -404.92918 0 1832200 -404.92918 -404.92918 -0.037473464 0.23828254 -0.16382516 -0.18687777 -404.92918 0 1832300 -404.92918 -404.92918 -0.10611595 -0.95272306 -0.0046703481 0.63904557 -404.92918 0 1832400 -404.92918 -404.92918 0.014471028 0.053738283 -0.075355604 0.065030406 -404.92918 0 1832500 -404.92918 -404.92918 -0.0037067936 0.019145456 0.014253969 -0.044519806 -404.92918 0 1832600 -404.92918 -404.92918 -0.037055927 -0.074558418 -0.031974131 -0.0046352328 -404.92918 0 1832700 -404.92918 -404.92918 -0.0049723073 0.0029926167 -0.015106872 -0.0028026662 -404.92918 0 1832800 -404.92918 -404.92918 0.0026829717 -0.0011707554 0.018566302 -0.0093466316 -404.92918 0 1832900 -404.92918 -404.92918 -0.00056636114 -0.00049647562 -0.00063974428 -0.00056286352 -404.92918 0 1833000 -404.92918 -404.92918 -6.0495475e-08 -1.1540697e-07 -2.5461889e-08 -4.0617569e-08 -404.92918 0 1833100 -404.92918 -404.92918 -5.7029803e-09 -1.1032282e-08 -1.4652446e-09 -4.6114146e-09 -404.92918 0 1833107 -404.92918 -404.92918 1.1648265e-08 2.1482252e-08 2.3773194e-08 -1.0310651e-08 -404.92918 0 Loop time of 27.1254 on 1 procs for 1297 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 = -404.92497769 -404.929184592 -404.929184592 Force two-norm initial, final = 1.07721 2.90266e-11 Force max component initial, final = 0.991731 2.02981e-11 Final line search alpha, max atom move = 1 2.02981e-11 Iterations, force evaluations = 1297 2594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.574 | 23.574 | 23.574 | 0.0 | 86.91 Neigh | 1.0091 | 1.0091 | 1.0091 | 0.0 | 3.72 Comm | 0.78184 | 0.78184 | 0.78184 | 0.0 | 2.88 Output | 0.021011 | 0.021011 | 0.021011 | 0.0 | 0.08 Modify | 0.0029221 | 0.0029221 | 0.0029221 | 0.0 | 0.01 Other | | 1.736 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43420 ave 43420 max 43420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43420 Ave neighs/atom = 374.31 Neighbor list builds = 126 Dangerous builds = 78 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1833107 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1833107 -405.03038 -405.03038 -200.75922 135.81181 195.36726 -933.45674 -405.03038 0 1833200 -405.03302 -405.03302 8.852454 1.7198775 -9.2188082 34.056293 -405.03302 0 1833300 -405.03309 -405.03309 3.4831263 -0.34983649 7.2081784 3.5910371 -405.03309 0 1833400 -405.0331 -405.0331 1.6397463 0.99599451 -2.9675499 6.8907942 -405.0331 0 1833500 -405.0331 -405.0331 -0.960561 1.3834879 0.38384458 -4.6490155 -405.0331 0 1833600 -405.0331 -405.0331 0.15242106 0.38560935 0.96638451 -0.89473069 -405.0331 0 1833700 -405.0331 -405.0331 -0.10641561 0.022094158 -0.34462254 0.0032815651 -405.0331 0 1833800 -405.0331 -405.0331 0.0027234571 -0.0060395129 -0.050711988 0.064921872 -405.0331 0 1833871 -405.0331 -405.0331 -5.9583124e-06 -1.2195058e-05 1.4267527e-05 -1.9947407e-05 -405.0331 0 Loop time of 16.8361 on 1 procs for 764 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.030381183 -405.03309855 -405.03309855 Force two-norm initial, final = 0.862637 7.07848e-07 Force max component initial, final = 0.797011 1.73934e-07 Final line search alpha, max atom move = 1 1.73934e-07 Iterations, force evaluations = 764 1528 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.057 | 14.057 | 14.057 | 0.0 | 83.49 Neigh | 1.3103 | 1.3103 | 1.3103 | 0.0 | 7.78 Comm | 0.52013 | 0.52013 | 0.52013 | 0.0 | 3.09 Output | 0.00033283 | 0.00033283 | 0.00033283 | 0.0 | 0.00 Modify | 0.0018606 | 0.0018606 | 0.0018606 | 0.0 | 0.01 Other | | 0.9464 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43432 ave 43432 max 43432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43432 Ave neighs/atom = 374.414 Neighbor list builds = 168 Dangerous builds = 101 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1833871 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1833871 -405.10219 -405.10219 -124.6694 -21.738361 263.99483 -616.26467 -405.10219 0 1833900 -405.10326 -405.10326 -6.1106377 -6.6784048 -67.227655 55.574147 -405.10326 0 1834000 -405.10343 -405.10343 3.5901269 3.2072096 8.8917541 -1.3285831 -405.10343 0 1834100 -405.10343 -405.10343 -1.712645 0.48596172 -1.5048995 -4.1189973 -405.10343 0 1834200 -405.10343 -405.10343 -0.0030025148 -1.8813346 0.68472834 1.1875987 -405.10343 0 1834300 -405.10343 -405.10343 0.089020523 0.072173534 0.23948588 -0.044597843 -405.10343 0 1834399 -405.10343 -405.10343 -0.058435529 -0.033210389 -0.080884825 -0.061211372 -405.10343 0 Loop time of 11.1899 on 1 procs for 528 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.102189127 -405.103432119 -405.103432119 Force two-norm initial, final = 0.599286 9.53018e-05 Force max component initial, final = 0.526096 6.90359e-05 Final line search alpha, max atom move = 1 6.90359e-05 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5316 | 9.5316 | 9.5316 | 0.0 | 85.18 Neigh | 0.62149 | 0.62149 | 0.62149 | 0.0 | 5.55 Comm | 0.2295 | 0.2295 | 0.2295 | 0.0 | 2.05 Output | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.00 Modify | 0.0012739 | 0.0012739 | 0.0012739 | 0.0 | 0.01 Other | | 0.8057 | | | 7.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43424 ave 43424 max 43424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43424 Ave neighs/atom = 374.345 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 : 1834399 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1834399 -405.13573 -405.13573 -77.700627 -240.99777 309.86163 -301.96574 -405.13573 0 1834400 -405.13578 -405.13578 84.419474 32.95135 81.35271 138.95436 -405.13578 0 1834500 -405.13606 -405.13606 -12.645609 -2.4502785 -11.402853 -24.083694 -405.13606 0 1834600 -405.13606 -405.13606 -1.9586813 -3.2206396 -0.65450683 -2.0008974 -405.13606 0 1834700 -405.13606 -405.13606 -0.011853539 1.5911651 -1.5214879 -0.10523786 -405.13606 0 1834800 -405.13606 -405.13606 0.097652145 0.084161004 0.014324093 0.19447134 -405.13606 0 1834900 -405.13606 -405.13606 0.018305036 -0.031752861 0.0033571862 0.083310782 -405.13606 0 1835000 -405.13606 -405.13606 0.0061197001 -0.00053894511 -0.025057141 0.043955187 -405.13606 0 1835100 -405.13606 -405.13606 0.0032603453 -0.0079227748 4.6045861e-05 0.017657765 -405.13606 0 1835200 -405.13606 -405.13606 6.7067659e-07 -3.804362e-07 1.1570974e-06 1.2353686e-06 -405.13606 0 1835300 -405.13606 -405.13606 6.3663284e-09 -1.8173815e-09 -1.7280001e-08 3.8196368e-08 -405.13606 0 1835314 -405.13606 -405.13606 -3.4311884e-09 -2.6281943e-08 1.6158027e-08 -1.6964963e-10 -405.13606 0 Loop time of 19.0062 on 1 procs for 915 steps with 116 atoms 99.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.13573079 -405.136064338 -405.136064338 Force two-norm initial, final = 0.431399 2.79045e-11 Force max component initial, final = 0.264498 2.24356e-11 Final line search alpha, max atom move = 1 2.24356e-11 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.663 | 16.663 | 16.663 | 0.0 | 87.67 Neigh | 0.58386 | 0.58386 | 0.58386 | 0.0 | 3.07 Comm | 0.56084 | 0.56084 | 0.56084 | 0.0 | 2.95 Output | 0.00049877 | 0.00049877 | 0.00049877 | 0.0 | 0.00 Modify | 0.0021174 | 0.0021174 | 0.0021174 | 0.0 | 0.01 Other | | 1.196 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43406 ave 43406 max 43406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43406 Ave neighs/atom = 374.19 Neighbor list builds = 62 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1835314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1835314 -405.13092 -405.13092 1.4597284 -386.69805 358.56345 32.513782 -405.13092 0 1835400 -405.13101 -405.13101 1.7099601 -1.9840282 3.9877841 3.1261246 -405.13101 0 1835500 -405.13101 -405.13101 -0.38020137 -0.24552682 -2.5191368 1.6240595 -405.13101 0 1835600 -405.13101 -405.13101 -1.2575386 -1.3856384 -1.3894621 -0.9975152 -405.13101 0 1835700 -405.13101 -405.13101 -0.082049564 -0.0073024797 0.028808133 -0.26765434 -405.13101 0 1835800 -405.13101 -405.13101 -0.19026165 0.015200496 -0.40891569 -0.17706977 -405.13101 0 1835900 -405.13101 -405.13101 0.013127884 0.041650166 0.016475201 -0.018741714 -405.13101 0 1836000 -405.13101 -405.13101 0.0068125565 0.029257089 -0.0053805278 -0.0034388923 -405.13101 0 1836100 -405.13101 -405.13101 -1.4560656e-08 -3.8002223e-07 1.266502e-07 2.0969007e-07 -405.13101 0 1836139 -405.13101 -405.13101 1.837077e-07 -4.1713303e-07 -2.0062733e-07 1.1688835e-06 -405.13101 0 Loop time of 16.7062 on 1 procs for 825 steps with 116 atoms 99.2% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.130917402 -405.131014372 -405.131014372 Force two-norm initial, final = 0.451929 1.11855e-09 Force max component initial, final = 0.330066 9.97689e-10 Final line search alpha, max atom move = 1 9.97689e-10 Iterations, force evaluations = 825 1650 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.043 | 15.043 | 15.043 | 0.0 | 90.05 Neigh | 0.24076 | 0.24076 | 0.24076 | 0.0 | 1.44 Comm | 0.33805 | 0.33805 | 0.33805 | 0.0 | 2.02 Output | 0.00039053 | 0.00039053 | 0.00039053 | 0.0 | 0.00 Modify | 0.0018666 | 0.0018666 | 0.0018666 | 0.0 | 0.01 Other | | 1.082 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43403 ave 43403 max 43403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43403 Ave neighs/atom = 374.164 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1836139 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1836139 -405.0925 -405.0925 82.050975 -495.49583 403.52255 338.1262 -405.0925 0 1836200 -405.09299 -405.09299 -20.970112 -11.214144 -33.723727 -17.972463 -405.09299 0 1836300 -405.093 -405.093 3.4520633 3.8969413 1.5746361 4.8846126 -405.093 0 1836400 -405.093 -405.093 3.1021781 5.9582462 1.9922658 1.3560223 -405.093 0 1836500 -405.093 -405.093 -0.026529987 -0.026443942 -0.029111851 -0.024034168 -405.093 0 1836547 -405.093 -405.093 -0.008153465 0.030607655 -0.024549074 -0.030518976 -405.093 0 Loop time of 8.70825 on 1 procs for 408 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 = -405.092501162 -405.093004416 -405.093004416 Force two-norm initial, final = 0.625695 4.36101e-05 Force max component initial, final = 0.422931 2.61343e-05 Final line search alpha, max atom move = 1 2.61343e-05 Iterations, force evaluations = 408 816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4026 | 7.4026 | 7.4026 | 0.0 | 85.01 Neigh | 0.56733 | 0.56733 | 0.56733 | 0.0 | 6.51 Comm | 0.202 | 0.202 | 0.202 | 0.0 | 2.32 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.00 Modify | 0.00091267 | 0.00091267 | 0.00091267 | 0.0 | 0.01 Other | | 0.5352 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43392 ave 43392 max 43392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43392 Ave neighs/atom = 374.069 Neighbor list builds = 56 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 : 1836547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1836547 -405.02864 -405.02864 121.51408 -599.12103 394.2538 569.40947 -405.02864 0 1836600 -405.02977 -405.02977 35.390334 15.823484 43.327539 47.01998 -405.02977 0 1836700 -405.02982 -405.02982 -0.88662614 -7.8984669 4.3397727 0.8988158 -405.02982 0 1836800 -405.02982 -405.02982 -2.2055362 -1.804484 -3.619304 -1.1928205 -405.02982 0 1836900 -405.02982 -405.02982 0.41484972 -0.46808673 1.6940067 0.018629187 -405.02982 0 1837000 -405.02982 -405.02982 0.38338199 0.71648163 0.28218741 0.15147692 -405.02982 0 1837100 -405.02982 -405.02982 -0.019946589 0.19578916 0.24347224 -0.49910116 -405.02982 0 1837200 -405.02982 -405.02982 -0.007545276 -0.026333673 0.020236008 -0.016538163 -405.02982 0 1837300 -405.02982 -405.02982 -0.030920173 -0.026936141 -0.026570446 -0.039253932 -405.02982 0 1837355 -405.02982 -405.02982 0.0072662673 0.0091638286 0.0095044527 0.0031305206 -405.02982 0 Loop time of 16.5241 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 = -405.028635385 -405.029822018 -405.029822018 Force two-norm initial, final = 0.799348 1.29407e-05 Force max component initial, final = 0.511415 8.11176e-06 Final line search alpha, max atom move = 1 8.11176e-06 Iterations, force evaluations = 808 1616 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.496 | 14.496 | 14.496 | 0.0 | 87.73 Neigh | 0.48766 | 0.48766 | 0.48766 | 0.0 | 2.95 Comm | 0.42627 | 0.42627 | 0.42627 | 0.0 | 2.58 Output | 0.00037074 | 0.00037074 | 0.00037074 | 0.0 | 0.00 Modify | 0.022221 | 0.022221 | 0.022221 | 0.0 | 0.13 Other | | 1.091 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1837355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1837355 -404.94904 -404.94904 150.22038 -652.77023 387.24695 716.18442 -404.94904 0 1837400 -404.95069 -404.95069 -5.2153239 0.071847555 -11.056858 -4.6609613 -404.95069 0 1837500 -404.95078 -404.95078 -4.0612676 2.6243694 -16.253591 1.4454182 -404.95078 0 1837600 -404.95078 -404.95078 -0.44570007 -0.16863337 -1.5449496 0.37648273 -404.95078 0 1837700 -404.95078 -404.95078 -1.0260033 -0.50092611 -0.74005442 -1.8370294 -404.95078 0 1837800 -404.95078 -404.95078 0.013731185 0.0018227531 0.037289415 0.0020813875 -404.95078 0 1837900 -404.95078 -404.95078 0.0014248536 0.00034269161 0.0023275592 0.0016043099 -404.95078 0 1837920 -404.95078 -404.95078 0.0011840914 0.00092189778 0.0015991154 0.0010312611 -404.95078 0 Loop time of 12.0873 on 1 procs for 565 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.94903758 -404.950782504 -404.950782504 Force two-norm initial, final = 0.914791 1.9427e-06 Force max component initial, final = 0.611474 1.36519e-06 Final line search alpha, max atom move = 1 1.36519e-06 Iterations, force evaluations = 565 1130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.291 | 10.291 | 10.291 | 0.0 | 85.14 Neigh | 0.72441 | 0.72441 | 0.72441 | 0.0 | 5.99 Comm | 0.23537 | 0.23537 | 0.23537 | 0.0 | 1.95 Output | 0.00030422 | 0.00030422 | 0.00030422 | 0.0 | 0.00 Modify | 0.0013027 | 0.0013027 | 0.0013027 | 0.0 | 0.01 Other | | 0.835 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43390 ave 43390 max 43390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43390 Ave neighs/atom = 374.052 Neighbor list builds = 96 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1837920 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1837920 -405.02596 -405.02596 -148.75165 11.841846 224.75498 -682.85178 -405.02596 0 1838000 -405.02738 -405.02738 1.7667401 -0.30178046 21.862332 -16.260332 -405.02738 0 1838100 -405.02743 -405.02743 7.2031782 3.5148806 3.9893396 14.105314 -405.02743 0 1838200 -405.02743 -405.02743 0.22326382 -0.020420953 2.510547 -1.8203346 -405.02743 0 1838300 -405.02743 -405.02743 -0.20265002 -3.2451755 -0.2051111 2.8423365 -405.02743 0 1838400 -405.02743 -405.02743 0.27335267 0.48804884 0.089666153 0.24234302 -405.02743 0 1838500 -405.02743 -405.02743 0.011009507 -0.046861275 -0.016620819 0.096510616 -405.02743 0 1838509 -405.02743 -405.02743 0.012784224 -0.01065243 -0.034231813 0.083236916 -405.02743 0 Loop time of 12.758 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 = -405.025963029 -405.027427181 -405.027427181 Force two-norm initial, final = 0.643251 9.58016e-05 Force max component initial, final = 0.583086 7.10841e-05 Final line search alpha, max atom move = 1 7.10841e-05 Iterations, force evaluations = 589 1178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.882 | 10.882 | 10.882 | 0.0 | 85.29 Neigh | 0.92991 | 0.92991 | 0.92991 | 0.0 | 7.29 Comm | 0.32502 | 0.32502 | 0.32502 | 0.0 | 2.55 Output | 0.00029802 | 0.00029802 | 0.00029802 | 0.0 | 0.00 Modify | 0.0012894 | 0.0012894 | 0.0012894 | 0.0 | 0.01 Other | | 0.6196 | | | 4.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43398 ave 43398 max 43398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43398 Ave neighs/atom = 374.121 Neighbor list builds = 118 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1838509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1838509 -404.9476 -404.9476 152.90645 -666.59186 420.52714 704.78408 -404.9476 0 1838600 -404.94927 -404.94927 11.014588 57.225453 -13.027944 -11.153744 -404.94927 0 1838700 -404.94929 -404.94929 0.76746426 -1.8456523 4.0056012 0.14244391 -404.94929 0 1838800 -404.94929 -404.94929 -0.14525526 -0.38104972 1.3097062 -1.3644223 -404.94929 0 1838900 -404.94929 -404.94929 0.87620731 1.4468722 2.4917268 -1.3099771 -404.94929 0 1839000 -404.94929 -404.94929 0.21473186 0.14960118 0.18436998 0.31022442 -404.94929 0 1839100 -404.94929 -404.94929 0.038605138 -0.075734119 0.27201568 -0.080466143 -404.94929 0 1839200 -404.94929 -404.94929 -0.055076789 0.02020086 -0.074857328 -0.1105739 -404.94929 0 1839300 -404.94929 -404.94929 6.8289282e-06 -9.6734972e-05 5.637456e-05 6.0847197e-05 -404.94929 0 1839369 -404.94929 -404.94929 -9.3123392e-08 -3.4681777e-07 -1.9613107e-07 2.6357866e-07 -404.94929 0 Loop time of 17.9201 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 = -404.947596286 -404.949287156 -404.949287156 Force two-norm initial, final = 0.925408 6.51591e-10 Force max component initial, final = 0.601741 2.96248e-10 Final line search alpha, max atom move = 1 2.96248e-10 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.577 | 15.577 | 15.577 | 0.0 | 86.93 Neigh | 0.73071 | 0.73071 | 0.73071 | 0.0 | 4.08 Comm | 0.3609 | 0.3609 | 0.3609 | 0.0 | 2.01 Output | 0.00039268 | 0.00039268 | 0.00039268 | 0.0 | 0.00 Modify | 0.0019276 | 0.0019276 | 0.0019276 | 0.0 | 0.01 Other | | 1.249 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43390 ave 43390 max 43390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43390 Ave neighs/atom = 374.052 Neighbor list builds = 88 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1839369 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1839369 -404.86935 -404.86935 154.43478 -627.23795 353.81686 736.72543 -404.86935 0 1839400 -404.87088 -404.87088 29.158647 59.21679 38.054656 -9.7955065 -404.87088 0 1839500 -404.87101 -404.87101 1.3841269 -0.36370738 2.2371511 2.2789369 -404.87101 0 1839600 -404.87101 -404.87101 0.014987875 -0.33387435 -2.046359 2.425197 -404.87101 0 1839700 -404.87101 -404.87101 -0.31858697 -0.63740484 -2.1130529 1.7946968 -404.87101 0 1839800 -404.87101 -404.87101 0.13614896 0.12007023 0.10739272 0.18098394 -404.87101 0 1839900 -404.87101 -404.87101 0.0022754629 0.0099459426 -0.00048269756 -0.0026368564 -404.87101 0 1840000 -404.87101 -404.87101 -0.0010652508 -0.001292085 -0.001313308 -0.00059035953 -404.87101 0 1840100 -404.87101 -404.87101 -8.9152029e-08 1.9032436e-07 -3.2487906e-07 -1.3290139e-07 -404.87101 0 1840200 -404.87101 -404.87101 3.7553819e-08 1.1101389e-07 -4.1934152e-08 4.3581716e-08 -404.87101 0 1840297 -404.87101 -404.87101 -6.7573677e-09 -1.1194721e-08 -8.9280154e-09 -1.4936703e-10 -404.87101 0 Loop time of 19.0946 on 1 procs for 928 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.869348109 -404.871010627 -404.871010627 Force two-norm initial, final = 0.903083 1.34406e-11 Force max component initial, final = 0.629091 9.56323e-12 Final line search alpha, max atom move = 1 9.56323e-12 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.943 | 16.943 | 16.943 | 0.0 | 88.73 Neigh | 0.46666 | 0.46666 | 0.46666 | 0.0 | 2.44 Comm | 0.37587 | 0.37587 | 0.37587 | 0.0 | 1.97 Output | 0.00042343 | 0.00042343 | 0.00042343 | 0.0 | 0.00 Modify | 0.0020714 | 0.0020714 | 0.0020714 | 0.0 | 0.01 Other | | 1.307 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 62 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1840297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1840297 -404.79845 -404.79845 132.41445 -551.19306 290.96758 657.46884 -404.79845 0 1840300 -404.79879 -404.79879 -240.64369 317.11318 -488.32372 -550.72053 -404.79879 0 1840400 -404.79977 -404.79977 -26.38989 -37.684594 -1.9737049 -39.51137 -404.79977 0 1840500 -404.79979 -404.79979 0.65407822 -0.78155646 2.1932244 0.55056672 -404.79979 0 1840600 -404.79979 -404.79979 1.8046166 0.95620937 2.5049599 1.9526804 -404.79979 0 1840700 -404.79979 -404.79979 -0.1623664 -0.19032123 -0.26080404 -0.035973937 -404.79979 0 1840800 -404.79979 -404.79979 0.049625431 -0.0016964663 0.032228116 0.11834464 -404.79979 0 1840900 -404.79979 -404.79979 0.050619308 0.16807004 0.12701409 -0.1432262 -404.79979 0 1841000 -404.79979 -404.79979 0.0012561022 0.012319906 -0.0032046322 -0.0053469671 -404.79979 0 1841100 -404.79979 -404.79979 3.6060086e-07 1.8004077e-07 -4.9469136e-07 1.3964532e-06 -404.79979 0 1841156 -404.79979 -404.79979 -3.8582602e-08 -3.8194451e-08 -4.5006387e-08 -3.2546967e-08 -404.79979 0 Loop time of 17.7676 on 1 procs for 859 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.798453226 -404.799786071 -404.799786071 Force two-norm initial, final = 0.795462 7.63264e-11 Force max component initial, final = 0.561482 3.84344e-11 Final line search alpha, max atom move = 1 3.84344e-11 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.474 | 15.474 | 15.474 | 0.0 | 87.09 Neigh | 0.64845 | 0.64845 | 0.64845 | 0.0 | 3.65 Comm | 0.49769 | 0.49769 | 0.49769 | 0.0 | 2.80 Output | 0.00039887 | 0.00039887 | 0.00039887 | 0.0 | 0.00 Modify | 0.00193 | 0.00193 | 0.00193 | 0.0 | 0.01 Other | | 1.145 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43390 ave 43390 max 43390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43390 Ave neighs/atom = 374.052 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 : 1841156 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1841156 -404.74028 -404.74028 123.94881 -421.85672 232.99883 560.70432 -404.74028 0 1841200 -404.74114 -404.74114 -3.1731734 -23.677346 9.9843146 4.1735115 -404.74114 0 1841300 -404.74119 -404.74119 -4.3790533 -1.5560816 -4.9820165 -6.5990617 -404.74119 0 1841400 -404.7412 -404.7412 -0.47861757 1.2890984 -2.2480666 -0.47688448 -404.7412 0 1841500 -404.7412 -404.7412 0.24928926 -0.27971136 -0.38904793 1.4166271 -404.7412 0 1841600 -404.7412 -404.7412 -0.026203495 -0.023320566 0.00025805535 -0.055547974 -404.7412 0 1841637 -404.7412 -404.7412 -0.017454361 0.057408428 -0.03446224 -0.07530927 -404.7412 0 Loop time of 10.2198 on 1 procs for 481 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.740280713 -404.741197632 -404.741197632 Force two-norm initial, final = 0.649635 9.81371e-05 Force max component initial, final = 0.478898 6.43167e-05 Final line search alpha, max atom move = 1 6.43167e-05 Iterations, force evaluations = 481 962 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8247 | 8.8247 | 8.8247 | 0.0 | 86.35 Neigh | 0.52319 | 0.52319 | 0.52319 | 0.0 | 5.12 Comm | 0.32019 | 0.32019 | 0.32019 | 0.0 | 3.13 Output | 0.00024033 | 0.00024033 | 0.00024033 | 0.0 | 0.00 Modify | 0.0010672 | 0.0010672 | 0.0010672 | 0.0 | 0.01 Other | | 0.5504 | | | 5.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43374 ave 43374 max 43374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43374 Ave neighs/atom = 373.914 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 : 1841637 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1841637 -404.69868 -404.69868 76.996992 -303.88263 145.92344 388.95017 -404.69868 0 1841700 -404.69912 -404.69912 -5.6350047 -6.05259 4.8714422 -15.723866 -404.69912 0 1841800 -404.69913 -404.69913 0.19358861 0.27194334 3.3487227 -3.0399002 -404.69913 0 1841900 -404.69914 -404.69914 0.17651425 -0.69099144 -0.19785052 1.4183847 -404.69914 0 1842000 -404.69914 -404.69914 0.097008959 0.51373678 -0.38894397 0.16623407 -404.69914 0 1842100 -404.69914 -404.69914 -0.36389594 -0.33536483 -0.16624718 -0.59007582 -404.69914 0 1842200 -404.69914 -404.69914 -0.00027016644 0.028976496 -0.064672367 0.034885371 -404.69914 0 1842300 -404.69914 -404.69914 0.00058454163 -0.00053787175 0.00034888253 0.0019426141 -404.69914 0 1842400 -404.69914 -404.69914 9.0931808e-08 1.8996259e-05 1.7152002e-05 -3.5875466e-05 -404.69914 0 1842475 -404.69914 -404.69914 -1.2913124e-08 4.9827836e-08 -1.6368886e-08 -7.2198322e-08 -404.69914 0 Loop time of 17.0371 on 1 procs for 838 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.698680577 -404.699135431 -404.699135431 Force two-norm initial, final = 0.452768 7.89917e-11 Force max component initial, final = 0.332236 6.16672e-11 Final line search alpha, max atom move = 1 6.16672e-11 Iterations, force evaluations = 838 1676 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.196 | 15.196 | 15.196 | 0.0 | 89.20 Neigh | 0.40602 | 0.40602 | 0.40602 | 0.0 | 2.38 Comm | 0.43105 | 0.43105 | 0.43105 | 0.0 | 2.53 Output | 0.00041318 | 0.00041318 | 0.00041318 | 0.0 | 0.00 Modify | 0.0018892 | 0.0018892 | 0.0018892 | 0.0 | 0.01 Other | | 1.001 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43386 ave 43386 max 43386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43386 Ave neighs/atom = 374.017 Neighbor list builds = 40 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1842475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1842475 -404.6761 -404.6761 52.496017 -150.4566 82.346272 225.59838 -404.6761 0 1842500 -404.67623 -404.67623 -3.6677421 -6.5222867 1.8221156 -6.3030554 -404.67623 0 1842600 -404.67624 -404.67624 3.2161845 7.4745404 1.1458567 1.0281564 -404.67624 0 1842700 -404.67624 -404.67624 -2.9528381 -3.8392648 -3.4808117 -1.5384378 -404.67624 0 1842800 -404.67624 -404.67624 -1.0361688 0.4287005 -0.98885618 -2.5483506 -404.67624 0 1842900 -404.67624 -404.67624 0.0790216 0.40239819 -0.39310032 0.22776693 -404.67624 0 1843000 -404.67624 -404.67624 -0.097543075 0.031970727 -0.070875766 -0.25372419 -404.67624 0 1843100 -404.67624 -404.67624 -0.01958715 0.015461206 -0.024473799 -0.049748856 -404.67624 0 1843200 -404.67624 -404.67624 -0.00050306947 0.0052890921 0.0028919159 -0.0096902164 -404.67624 0 1843300 -404.67624 -404.67624 -1.2313882e-05 -1.9096553e-05 -5.5089694e-06 -1.2336124e-05 -404.67624 0 1843400 -404.67624 -404.67624 7.281287e-09 9.2871939e-09 -3.1932288e-09 1.5749896e-08 -404.67624 0 1843437 -404.67624 -404.67624 -3.6016853e-09 4.722765e-10 -1.5936462e-08 4.6591299e-09 -404.67624 0 Loop time of 19.2927 on 1 procs for 962 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.676098356 -404.676240597 -404.676240597 Force two-norm initial, final = 0.249304 1.6802e-11 Force max component initial, final = 0.192716 1.36137e-11 Final line search alpha, max atom move = 1 1.36137e-11 Iterations, force evaluations = 962 1924 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.511 | 17.511 | 17.511 | 0.0 | 90.77 Neigh | 0.12167 | 0.12167 | 0.12167 | 0.0 | 0.63 Comm | 0.2952 | 0.2952 | 0.2952 | 0.0 | 1.53 Output | 0.020891 | 0.020891 | 0.020891 | 0.0 | 0.11 Modify | 0.0021536 | 0.0021536 | 0.0021536 | 0.0 | 0.01 Other | | 1.342 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 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 : 1843437 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1843437 -404.67383 -404.67383 13.092316 2.2093311 12.697994 24.369621 -404.67383 0 1843500 -404.67384 -404.67384 -2.2227654 0.45544489 -1.9000256 -5.2237156 -404.67384 0 1843600 -404.67384 -404.67384 -0.73915342 -0.63449796 -1.3983846 -0.18457776 -404.67384 0 1843700 -404.67384 -404.67384 0.10101103 1.3219116 -0.55703955 -0.46183899 -404.67384 0 1843800 -404.67384 -404.67384 -0.0046638571 0.0095336825 -0.068920527 0.045395274 -404.67384 0 1843809 -404.67384 -404.67384 -0.018746582 -0.051537308 -0.024341201 0.019638763 -404.67384 0 Loop time of 7.49925 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 = energy tolerance Energy initial, next-to-last, final = -404.673834697 -404.673843932 -404.673843932 Force two-norm initial, final = 0.0280202 6.22507e-05 Force max component initial, final = 0.0208185 4.40278e-05 Final line search alpha, max atom move = 1 4.40278e-05 Iterations, force evaluations = 372 744 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8655 | 6.8655 | 6.8655 | 0.0 | 91.55 Neigh | 0.050678 | 0.050678 | 0.050678 | 0.0 | 0.68 Comm | 0.11257 | 0.11257 | 0.11257 | 0.0 | 1.50 Output | 0.00019002 | 0.00019002 | 0.00019002 | 0.0 | 0.00 Modify | 0.021161 | 0.021161 | 0.021161 | 0.0 | 0.28 Other | | 0.4492 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 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 : 1843809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1843809 -404.69222 -404.69222 -36.561601 135.15212 -74.754767 -170.08216 -404.69222 0 1843900 -404.69232 -404.69232 1.2209898 6.7930046 -1.755788 -1.3742472 -404.69232 0 1844000 -404.69232 -404.69232 0.034378072 0.93283825 -1.4881946 0.65849052 -404.69232 0 1844100 -404.69232 -404.69232 0.6229509 2.101216 0.34056321 -0.57292647 -404.69232 0 1844200 -404.69232 -404.69232 0.0069731868 0.38460104 -0.28548998 -0.078191505 -404.69232 0 1844300 -404.69232 -404.69232 -0.046711469 -0.083803864 -0.02449964 -0.031830902 -404.69232 0 1844400 -404.69232 -404.69232 -6.4381072e-05 0.0045925666 -0.0054378846 0.00065217479 -404.69232 0 1844500 -404.69232 -404.69232 -5.1347495e-07 -1.9124046e-05 1.2110122e-05 5.4734995e-06 -404.69232 0 1844600 -404.69232 -404.69232 1.2027158e-07 -1.5379218e-07 3.7980637e-07 1.3480055e-07 -404.69232 0 1844665 -404.69232 -404.69232 -1.8752209e-08 2.7418135e-08 -7.2964419e-08 -1.0710342e-08 -404.69232 0 Loop time of 17.3534 on 1 procs for 856 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.692215344 -404.692319231 -404.692319231 Force two-norm initial, final = 0.202826 6.8232e-11 Force max component initial, final = 0.1453 6.23331e-11 Final line search alpha, max atom move = 1 6.23331e-11 Iterations, force evaluations = 856 1712 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.833 | 15.833 | 15.833 | 0.0 | 91.24 Neigh | 0.20768 | 0.20768 | 0.20768 | 0.0 | 1.20 Comm | 0.36233 | 0.36233 | 0.36233 | 0.0 | 2.09 Output | 0.00040054 | 0.00040054 | 0.00040054 | 0.0 | 0.00 Modify | 0.0019875 | 0.0019875 | 0.0019875 | 0.0 | 0.01 Other | | 0.9484 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43446 ave 43446 max 43446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43446 Ave neighs/atom = 374.534 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 : 1844665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1844665 -404.73004 -404.73004 -67.703376 265.64912 -120.79861 -347.96064 -404.73004 0 1844700 -404.73039 -404.73039 -3.6197618 -19.470804 2.4240362 6.1874828 -404.73039 0 1844800 -404.73043 -404.73043 -1.1111375 -0.35491855 -1.9977384 -0.98075567 -404.73043 0 1844900 -404.73043 -404.73043 0.30670585 0.56479925 0.11498667 0.24033164 -404.73043 0 1845000 -404.73043 -404.73043 0.1165728 0.40215032 -0.071939917 0.01950801 -404.73043 0 1845100 -404.73043 -404.73043 0.11175315 0.094222179 0.14235619 0.09868109 -404.73043 0 1845200 -404.73043 -404.73043 -4.326639e-05 0.00048146552 0.00040298788 -0.0010142526 -404.73043 0 1845300 -404.73043 -404.73043 -1.8664255e-07 -1.9800755e-06 -3.4805804e-06 4.9007283e-06 -404.73043 0 1845322 -404.73043 -404.73043 -1.163282e-07 -1.0331306e-06 7.8024701e-07 -9.610103e-08 -404.73043 0 Loop time of 13.6432 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 = -404.730039999 -404.730430427 -404.730430427 Force two-norm initial, final = 0.400389 1.13027e-09 Force max component initial, final = 0.29725 8.82407e-10 Final line search alpha, max atom move = 1 8.82407e-10 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.688 | 11.688 | 11.688 | 0.0 | 85.67 Neigh | 0.64167 | 0.64167 | 0.64167 | 0.0 | 4.70 Comm | 0.36964 | 0.36964 | 0.36964 | 0.0 | 2.71 Output | 0.00033665 | 0.00033665 | 0.00033665 | 0.0 | 0.00 Modify | 0.021881 | 0.021881 | 0.021881 | 0.0 | 0.16 Other | | 0.9218 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43440 ave 43440 max 43440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43440 Ave neighs/atom = 374.483 Neighbor list builds = 56 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1845322 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1845322 -404.78501 -404.78501 -115.38894 373.95829 -207.40671 -512.71839 -404.78501 0 1845400 -404.78581 -404.78581 13.354679 8.4587504 3.2737474 28.331539 -404.78581 0 1845500 -404.78583 -404.78583 0.96169421 0.31512774 5.7051245 -3.1351696 -404.78583 0 1845600 -404.78583 -404.78583 0.082630854 -0.15344925 -1.2196726 1.6210144 -404.78583 0 1845700 -404.78583 -404.78583 -0.2691734 -0.74910925 0.062261408 -0.12067237 -404.78583 0 1845800 -404.78583 -404.78583 -0.22644491 -0.16854536 -0.4576916 -0.053097779 -404.78583 0 1845900 -404.78583 -404.78583 -0.029799161 -0.024895021 -0.0094840674 -0.055018395 -404.78583 0 1846000 -404.78583 -404.78583 -0.0008176985 0.0032389863 -0.0003200434 -0.0053720384 -404.78583 0 1846100 -404.78583 -404.78583 -5.2947436e-07 -5.242703e-07 -4.8539167e-07 -5.7876111e-07 -404.78583 0 1846200 -404.78583 -404.78583 -4.5529014e-09 -6.7252013e-10 -1.5180137e-08 2.1939531e-09 -404.78583 0 1846238 -404.78583 -404.78583 -9.9388824e-09 -1.8056835e-08 -5.3282541e-09 -6.431558e-09 -404.78583 0 Loop time of 18.9753 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 = -404.785008341 -404.785830367 -404.785830367 Force two-norm initial, final = 0.587757 3.0763e-11 Force max component initial, final = 0.437968 1.54201e-11 Final line search alpha, max atom move = 1 1.54201e-11 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.926 | 16.926 | 16.926 | 0.0 | 89.20 Neigh | 0.53408 | 0.53408 | 0.53408 | 0.0 | 2.81 Comm | 0.36724 | 0.36724 | 0.36724 | 0.0 | 1.94 Output | 0.0004499 | 0.0004499 | 0.0004499 | 0.0 | 0.00 Modify | 0.022495 | 0.022495 | 0.022495 | 0.0 | 0.12 Other | | 1.125 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43460 ave 43460 max 43460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43460 Ave neighs/atom = 374.655 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 : 1846238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1846238 -404.85359 -404.85359 -122.0798 518.89931 -284.74903 -600.38969 -404.85359 0 1846300 -404.85476 -404.85476 8.3233212 -26.843577 1.2108894 50.602652 -404.85476 0 1846400 -404.85481 -404.85481 -10.519843 -10.991993 -6.3429612 -14.224575 -404.85481 0 1846500 -404.85481 -404.85481 -0.20255371 0.14780737 0.0037648289 -0.75923334 -404.85481 0 1846600 -404.85481 -404.85481 -0.34643046 0.006283047 -0.023620066 -1.0219543 -404.85481 0 1846700 -404.85481 -404.85481 0.35727721 0.62861845 -0.13569657 0.57890974 -404.85481 0 1846800 -404.85481 -404.85481 0.059857904 0.13968936 0.07259257 -0.032708222 -404.85481 0 1846900 -404.85481 -404.85481 0.021244689 0.035327637 -0.05608479 0.084491221 -404.85481 0 1847000 -404.85481 -404.85481 0.00025713895 0.00072661663 0.0012516512 -0.001206851 -404.85481 0 1847038 -404.85481 -404.85481 -1.3602329e-05 -0.0001041078 -7.7338964e-05 0.00014063978 -404.85481 0 Loop time of 17.4802 on 1 procs for 800 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.853590266 -404.854806268 -404.854806268 Force two-norm initial, final = 0.740861 1.64876e-07 Force max component initial, final = 0.512805 1.20135e-07 Final line search alpha, max atom move = 1 1.20135e-07 Iterations, force evaluations = 800 1600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.565 | 14.565 | 14.565 | 0.0 | 83.32 Neigh | 1.2395 | 1.2395 | 1.2395 | 0.0 | 7.09 Comm | 0.37229 | 0.37229 | 0.37229 | 0.0 | 2.13 Output | 0.00038338 | 0.00038338 | 0.00038338 | 0.0 | 0.00 Modify | 0.022201 | 0.022201 | 0.022201 | 0.0 | 0.13 Other | | 1.281 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43496 ave 43496 max 43496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43496 Ave neighs/atom = 374.966 Neighbor list builds = 162 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1847038 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1847038 -404.93033 -404.93033 -160.85767 573.30439 -339.71417 -716.16324 -404.93033 0 1847100 -404.93186 -404.93186 -41.240116 -18.233449 -54.917007 -50.569893 -404.93186 0 1847200 -404.93193 -404.93193 -1.8341407 3.9443163 -15.160586 5.7138473 -404.93193 0 1847300 -404.93193 -404.93193 -1.7284309 -1.5989937 -2.3008168 -1.2854822 -404.93193 0 1847400 -404.93193 -404.93193 1.4285289 -0.51510695 5.2022945 -0.40160093 -404.93193 0 1847500 -404.93193 -404.93193 0.044790383 0.26655278 -0.088682677 -0.043498952 -404.93193 0 1847600 -404.93193 -404.93193 0.020040856 0.023506679 0.0047020514 0.031913839 -404.93193 0 1847700 -404.93193 -404.93193 0.010561902 0.0061058139 0.012502582 0.013077312 -404.93193 0 1847721 -404.93193 -404.93193 -0.0090969289 -0.00040446929 -0.015826116 -0.011060201 -404.93193 0 Loop time of 14.691 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 = -404.930332702 -404.931933092 -404.931933092 Force two-norm initial, final = 0.857877 2.24959e-05 Force max component initial, final = 0.611624 1.35165e-05 Final line search alpha, max atom move = 1 1.35165e-05 Iterations, force evaluations = 683 1366 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.565 | 12.565 | 12.565 | 0.0 | 85.53 Neigh | 0.85547 | 0.85547 | 0.85547 | 0.0 | 5.82 Comm | 0.50795 | 0.50795 | 0.50795 | 0.0 | 3.46 Output | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.00 Modify | 0.022045 | 0.022045 | 0.022045 | 0.0 | 0.15 Other | | 0.7397 | | | 5.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43500 ave 43500 max 43500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43500 Ave neighs/atom = 375 Neighbor list builds = 112 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1847721 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1847721 -405.00871 -405.00871 -131.99964 659.70053 -381.25077 -674.44868 -405.00871 0 1847800 -405.01031 -405.01031 -3.1837845 6.3530373 -7.6485826 -8.2558082 -405.01031 0 1847900 -405.01034 -405.01034 -0.93736103 -4.570601 -1.1144858 2.8730038 -405.01034 0 1848000 -405.01034 -405.01034 -0.14733529 -0.14708828 -0.78434618 0.48942858 -405.01034 0 1848100 -405.01034 -405.01034 0.88084247 0.61415181 1.0900873 0.93828834 -405.01034 0 1848200 -405.01034 -405.01034 -0.00017199018 0.051714954 -0.02079443 -0.031436494 -405.01034 0 1848300 -405.01034 -405.01034 -0.050402512 -0.028790439 -0.054661934 -0.067755164 -405.01034 0 1848400 -405.01034 -405.01034 -0.015061146 0.0013632092 -0.0082254529 -0.038321195 -405.01034 0 1848500 -405.01034 -405.01034 0.012894459 0.046535173 0.020460246 -0.028312043 -405.01034 0 1848600 -405.01034 -405.01034 -0.0022359573 -0.0013480105 -0.00055794802 -0.0048019132 -405.01034 0 1848700 -405.01034 -405.01034 -0.00031723034 -0.002233238 -0.00054435745 0.0018259044 -405.01034 0 1848800 -405.01034 -405.01034 9.353576e-07 0.00011224358 -0.00017606544 6.6627939e-05 -405.01034 0 1848900 -405.01034 -405.01034 -1.6431815e-08 1.4692085e-07 -7.0232173e-08 -1.2598412e-07 -405.01034 0 1848998 -405.01034 -405.01034 -5.5103676e-09 -2.9100429e-08 -4.7495395e-09 1.7318866e-08 -405.01034 0 Loop time of 26.1773 on 1 procs for 1277 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.008713917 -405.010338133 -405.010338133 Force two-norm initial, final = 0.890791 2.99868e-11 Force max component initial, final = 0.57592 2.48378e-11 Final line search alpha, max atom move = 1 2.48378e-11 Iterations, force evaluations = 1277 2554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.575 | 23.575 | 23.575 | 0.0 | 90.06 Neigh | 0.53855 | 0.53855 | 0.53855 | 0.0 | 2.06 Comm | 0.50168 | 0.50168 | 0.50168 | 0.0 | 1.92 Output | 0.00058961 | 0.00058961 | 0.00058961 | 0.0 | 0.00 Modify | 0.0028503 | 0.0028503 | 0.0028503 | 0.0 | 0.01 Other | | 1.559 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43520 ave 43520 max 43520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43520 Ave neighs/atom = 375.172 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1848998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1848998 -405.08028 -405.08028 -127.99621 656.68852 -411.57216 -629.105 -405.08028 0 1849000 -405.08052 -405.08052 -111.15586 -213.82529 -71.78051 -47.861784 -405.08052 0 1849100 -405.08169 -405.08169 10.174769 9.9309867 -4.6152741 25.208594 -405.08169 0 1849200 -405.0817 -405.0817 0.24735299 2.4334981 -1.1107289 -0.58071023 -405.0817 0 1849300 -405.0817 -405.0817 -0.1701007 -1.6301125 1.4168593 -0.29704888 -405.0817 0 1849400 -405.0817 -405.0817 1.4780981 0.48090642 1.1866858 2.766702 -405.0817 0 1849435 -405.0817 -405.0817 0.13831606 -0.11476923 0.60515116 -0.075433758 -405.0817 0 Loop time of 9.27622 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 = -405.0802845 -405.081698379 -405.081698379 Force two-norm initial, final = 0.870807 0.000537781 Force max component initial, final = 0.560688 0.000516752 Final line search alpha, max atom move = 1 0.000516752 Iterations, force evaluations = 437 874 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9179 | 7.9179 | 7.9179 | 0.0 | 85.36 Neigh | 0.54969 | 0.54969 | 0.54969 | 0.0 | 5.93 Comm | 0.30253 | 0.30253 | 0.30253 | 0.0 | 3.26 Output | 0.00025082 | 0.00025082 | 0.00025082 | 0.0 | 0.00 Modify | 0.017401 | 0.017401 | 0.017401 | 0.0 | 0.19 Other | | 0.4885 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43528 ave 43528 max 43528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43528 Ave neighs/atom = 375.241 Neighbor list builds = 60 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1849435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1849435 -405.13546 -405.13546 -96.728553 607.96317 -426.57782 -471.57101 -405.13546 0 1849500 -405.13635 -405.13635 -8.5900593 -6.4360923 -40.802369 21.468283 -405.13635 0 1849600 -405.13638 -405.13638 2.8680458 -3.7008778 1.2798712 11.025144 -405.13638 0 1849700 -405.13638 -405.13638 -1.0252075 1.6892062 -4.3272794 -0.4375492 -405.13638 0 1849800 -405.13638 -405.13638 -1.5910928 -1.3294001 -2.8762932 -0.56758499 -405.13638 0 1849900 -405.13638 -405.13638 -0.046128072 -0.13747571 -0.0066409705 0.0057324659 -405.13638 0 1850000 -405.13638 -405.13638 -0.052106053 -0.030641014 -0.080015614 -0.04566153 -405.13638 0 1850100 -405.13638 -405.13638 -0.00096580835 -8.2910636e-06 -0.0072194909 0.0043303569 -405.13638 0 1850200 -405.13638 -405.13638 0.0090990641 0.0078990248 0.010237603 0.0091605642 -405.13638 0 1850300 -405.13638 -405.13638 4.230379e-10 -3.9888014e-08 -3.9935285e-08 8.1092413e-08 -405.13638 0 1850389 -405.13638 -405.13638 -6.1510085e-08 -3.3631007e-08 -8.6514728e-08 -6.4384519e-08 -405.13638 0 Loop time of 19.7514 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 = -405.135457341 -405.136382539 -405.136382539 Force two-norm initial, final = 0.763693 1.03903e-10 Force max component initial, final = 0.519029 7.38735e-11 Final line search alpha, max atom move = 1 7.38735e-11 Iterations, force evaluations = 954 1908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.465 | 17.465 | 17.465 | 0.0 | 88.43 Neigh | 0.54246 | 0.54246 | 0.54246 | 0.0 | 2.75 Comm | 0.4786 | 0.4786 | 0.4786 | 0.0 | 2.42 Output | 0.00048375 | 0.00048375 | 0.00048375 | 0.0 | 0.00 Modify | 0.059312 | 0.059312 | 0.059312 | 0.0 | 0.30 Other | | 1.205 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43516 ave 43516 max 43516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43516 Ave neighs/atom = 375.138 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 : 1850389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1850389 -405.16491 -405.16491 -34.071012 519.50491 -423.45639 -198.26156 -405.16491 0 1850400 -405.16518 -405.16518 19.419737 -13.483336 21.839415 49.903132 -405.16518 0 1850500 -405.16522 -405.16522 0.90254887 -6.842186 3.5497175 6.0001151 -405.16522 0 1850600 -405.16522 -405.16522 1.2970248 1.8438968 2.490581 -0.44340345 -405.16522 0 1850700 -405.16522 -405.16522 -0.18534926 -1.0832198 -0.12342594 0.65059798 -405.16522 0 1850800 -405.16522 -405.16522 -0.099879329 -0.10790758 -0.077898036 -0.11383237 -405.16522 0 1850900 -405.16522 -405.16522 -0.057537204 0.0072264807 -0.096382134 -0.083455957 -405.16522 0 1851000 -405.16522 -405.16522 0.001725565 -0.055921611 -0.023354967 0.084453274 -405.16522 0 1851078 -405.16522 -405.16522 0.020275264 0.0025334077 -0.00272237 0.061014755 -405.16522 0 Loop time of 14.246 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 = -405.164906211 -405.165217644 -405.165217644 Force two-norm initial, final = 0.601306 7.37273e-05 Force max component initial, final = 0.443416 5.20808e-05 Final line search alpha, max atom move = 1 5.20808e-05 Iterations, force evaluations = 689 1378 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.639 | 12.639 | 12.639 | 0.0 | 88.72 Neigh | 0.38695 | 0.38695 | 0.38695 | 0.0 | 2.72 Comm | 0.27571 | 0.27571 | 0.27571 | 0.0 | 1.94 Output | 0.00033212 | 0.00033212 | 0.00033212 | 0.0 | 0.00 Modify | 0.0015574 | 0.0015574 | 0.0015574 | 0.0 | 0.01 Other | | 0.9422 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43502 ave 43502 max 43502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43502 Ave neighs/atom = 375.017 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 : 1851078 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1851078 -405.16053 -405.16053 24.519095 416.28835 -412.93915 70.208089 -405.16053 0 1851100 -405.16063 -405.16063 -4.6014627 -21.183798 -9.0656169 16.445026 -405.16063 0 1851200 -405.16064 -405.16064 1.6940974 2.5471901 3.4023795 -0.86727722 -405.16064 0 1851300 -405.16064 -405.16064 -0.16951054 -1.3084785 1.4160444 -0.61609747 -405.16064 0 1851400 -405.16064 -405.16064 0.65083062 1.4378265 1.0144974 -0.49983208 -405.16064 0 1851500 -405.16064 -405.16064 -0.024484155 -0.069486779 0.035096779 -0.039062466 -405.16064 0 1851600 -405.16064 -405.16064 -0.048404829 0.032852669 -0.10305038 -0.075016781 -405.16064 0 1851700 -405.16064 -405.16064 -0.017273411 0.009425044 -0.033254022 -0.027991254 -405.16064 0 1851800 -405.16064 -405.16064 0.00011223446 0.00091499986 -0.00027758952 -0.00030070695 -405.16064 0 1851900 -405.16064 -405.16064 3.0088094e-07 -2.8750924e-06 3.4422371e-06 3.3549812e-07 -405.16064 0 1852000 -405.16064 -405.16064 1.3258904e-08 3.8375606e-08 -5.797916e-09 7.1990229e-09 -405.16064 0 1852068 -405.16064 -405.16064 -2.9771585e-08 4.4878533e-09 -6.1727691e-09 -8.762984e-08 -405.16064 0 Loop time of 19.9545 on 1 procs for 990 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.160529545 -405.160637946 -405.160637946 Force two-norm initial, final = 0.50481 7.55084e-11 Force max component initial, final = 0.355306 7.47926e-11 Final line search alpha, max atom move = 1 7.47926e-11 Iterations, force evaluations = 990 1980 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.097 | 18.097 | 18.097 | 0.0 | 90.69 Neigh | 0.050719 | 0.050719 | 0.050719 | 0.0 | 0.25 Comm | 0.55683 | 0.55683 | 0.55683 | 0.0 | 2.79 Output | 0.00047946 | 0.00047946 | 0.00047946 | 0.0 | 0.00 Modify | 0.0022295 | 0.0022295 | 0.0022295 | 0.0 | 0.01 Other | | 1.247 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43482 ave 43482 max 43482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43482 Ave neighs/atom = 374.845 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 : 1852068 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1852068 -405.11788 -405.11788 64.058934 241.83934 -385.75265 336.09011 -405.11788 0 1852100 -405.11834 -405.11834 -45.17318 -58.056088 -55.819825 -21.643628 -405.11834 0 1852200 -405.11838 -405.11838 3.1852966 3.1054391 4.5409444 1.9095064 -405.11838 0 1852300 -405.11838 -405.11838 0.5107265 -1.3834119 -1.289798 4.2053894 -405.11838 0 1852400 -405.11838 -405.11838 -0.092215287 -0.73011301 -0.15666408 0.61013123 -405.11838 0 1852500 -405.11838 -405.11838 0.092694262 0.0064945339 0.098785038 0.17280321 -405.11838 0 1852600 -405.11838 -405.11838 -0.00063243004 -0.00036030737 0.00082803248 -0.0023650152 -405.11838 0 1852700 -405.11838 -405.11838 -0.00033375185 -0.00044272294 -0.00043775999 -0.00012077264 -405.11838 0 1852800 -405.11838 -405.11838 -1.446133e-06 1.5333681e-05 -1.4098138e-05 -5.5739417e-06 -405.11838 0 1852900 -405.11838 -405.11838 3.4550279e-09 -1.5514325e-08 -1.1043178e-09 2.6983726e-08 -405.11838 0 1852914 -405.11838 -405.11838 1.3055124e-09 2.6353753e-09 -1.356714e-09 2.6378757e-09 -405.11838 0 Loop time of 17.4001 on 1 procs for 846 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.117884127 -405.118380692 -405.118380692 Force two-norm initial, final = 0.495624 4.79425e-12 Force max component initial, final = 0.329249 2.25133e-12 Final line search alpha, max atom move = 1 2.25133e-12 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.417 | 15.417 | 15.417 | 0.0 | 88.60 Neigh | 0.37349 | 0.37349 | 0.37349 | 0.0 | 2.15 Comm | 0.43137 | 0.43137 | 0.43137 | 0.0 | 2.48 Output | 0.020754 | 0.020754 | 0.020754 | 0.0 | 0.12 Modify | 0.0020001 | 0.0020001 | 0.0020001 | 0.0 | 0.01 Other | | 1.156 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43454 ave 43454 max 43454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43454 Ave neighs/atom = 374.603 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1852914 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1852914 -405.03682 -405.03682 145.39715 72.355699 -327.7897 691.62545 -405.03682 0 1853000 -405.03845 -405.03845 2.731091 27.533717 -12.519411 -6.8210323 -405.03845 0 1853100 -405.03847 -405.03847 1.6842109 4.2638293 2.8833707 -2.0945672 -405.03847 0 1853200 -405.03847 -405.03847 -0.64384449 -1.9602217 0.61900116 -0.59031287 -405.03847 0 1853300 -405.03847 -405.03847 -0.036065063 0.30842885 -0.096805582 -0.31981846 -405.03847 0 1853400 -405.03847 -405.03847 0.064667569 0.045906114 0.03763922 0.11045737 -405.03847 0 1853500 -405.03847 -405.03847 0.011169789 0.013571751 0.011205879 0.0087317377 -405.03847 0 1853600 -405.03847 -405.03847 0.01778096 0.05131321 -0.010208377 0.012238048 -405.03847 0 1853700 -405.03847 -405.03847 0.0039007242 0.0047501298 0.0022633782 0.0046886646 -405.03847 0 1853800 -405.03847 -405.03847 -0.0012638172 -0.00027843812 -0.0021957368 -0.0013172768 -405.03847 0 1853900 -405.03847 -405.03847 4.7768807e-05 0.00039492652 0.00013948884 -0.00039110894 -405.03847 0 1854000 -405.03847 -405.03847 1.2591908e-05 1.0332241e-05 1.6665225e-05 1.0778259e-05 -405.03847 0 1854008 -405.03847 -405.03847 1.7261105e-08 4.8619562e-08 1.4828505e-08 -1.1664752e-08 -405.03847 0 Loop time of 22.6774 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 = energy tolerance Energy initial, next-to-last, final = -405.036823707 -405.038468449 -405.038468449 Force two-norm initial, final = 0.688692 8.1341e-10 Force max component initial, final = 0.590353 1.72108e-10 Final line search alpha, max atom move = 1 1.72108e-10 Iterations, force evaluations = 1094 2188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.082 | 20.082 | 20.082 | 0.0 | 88.56 Neigh | 0.67782 | 0.67782 | 0.67782 | 0.0 | 2.99 Comm | 0.43766 | 0.43766 | 0.43766 | 0.0 | 1.93 Output | 0.00056839 | 0.00056839 | 0.00056839 | 0.0 | 0.00 Modify | 0.035153 | 0.035153 | 0.035153 | 0.0 | 0.16 Other | | 1.444 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43458 ave 43458 max 43458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43458 Ave neighs/atom = 374.638 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 : 1854008 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1854008 -404.92217 -404.92217 219.7993 -99.314714 -263.27026 1021.9829 -404.92217 0 1854100 -404.92546 -404.92546 -9.7793458 15.188716 -31.820329 -12.706425 -404.92546 0 1854200 -404.9255 -404.9255 -3.3695171 -12.344177 -8.4886019 10.724228 -404.9255 0 1854300 -404.9255 -404.9255 -1.3224555 -4.8202934 0.97963401 -0.126707 -404.9255 0 1854400 -404.9255 -404.9255 0.75017085 1.5823425 1.7786211 -1.1104511 -404.9255 0 1854500 -404.9255 -404.9255 -0.19095213 -0.10359311 -0.096232519 -0.37303075 -404.9255 0 1854600 -404.9255 -404.9255 0.24556404 0.10228572 0.28469416 0.34971224 -404.9255 0 1854700 -404.9255 -404.9255 0.064154499 0.12262364 0.11345982 -0.043619967 -404.9255 0 1854800 -404.9255 -404.9255 -0.0071201905 -0.037497768 0.030231056 -0.014093859 -404.9255 0 1854900 -404.9255 -404.9255 0.0079936202 -0.0034366753 0.011759229 0.015658307 -404.9255 0 1855000 -404.9255 -404.9255 -0.0017239931 -0.0021204746 -0.0020800493 -0.00097145533 -404.9255 0 1855098 -404.9255 -404.9255 7.6397654e-05 5.5865048e-05 9.2720971e-05 8.0606944e-05 -404.9255 0 Loop time of 22.828 on 1 procs for 1090 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.922165323 -404.925502253 -404.925502253 Force two-norm initial, final = 0.952901 1.15624e-07 Force max component initial, final = 0.872442 7.91742e-08 Final line search alpha, max atom move = 1 7.91742e-08 Iterations, force evaluations = 1090 2180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.996 | 19.996 | 19.996 | 0.0 | 87.59 Neigh | 0.71872 | 0.71872 | 0.71872 | 0.0 | 3.15 Comm | 0.52547 | 0.52547 | 0.52547 | 0.0 | 2.30 Output | 0.00047231 | 0.00047231 | 0.00047231 | 0.0 | 0.00 Modify | 0.0025139 | 0.0025139 | 0.0025139 | 0.0 | 0.01 Other | | 1.585 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43446 ave 43446 max 43446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43446 Ave neighs/atom = 374.534 Neighbor list builds = 96 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1855098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1855098 -404.78243 -404.78243 286.21235 -251.72705 -208.01963 1318.3837 -404.78243 0 1855100 -404.78294 -404.78294 358.12201 442.56635 433.86351 197.93618 -404.78294 0 1855200 -404.78745 -404.78745 -4.7271399 -11.940756 13.54553 -15.786194 -404.78745 0 1855300 -404.78747 -404.78747 -20.716499 -11.862352 -28.01583 -22.271316 -404.78747 0 1855400 -404.78748 -404.78748 -1.0035284 2.9379284 -11.827624 5.8791103 -404.78748 0 1855500 -404.78748 -404.78748 0.58015112 1.9785352 1.716619 -1.9547009 -404.78748 0 1855600 -404.78748 -404.78748 0.0067516327 0.46199818 -0.10667349 -0.33506978 -404.78748 0 1855700 -404.78748 -404.78748 -0.10053698 -0.33551752 0.029540387 0.0043661881 -404.78748 0 1855800 -404.78748 -404.78748 -0.006244871 -0.0080487357 -0.007056293 -0.0036295844 -404.78748 0 1855900 -404.78748 -404.78748 -1.1818028e-05 -7.7453378e-05 6.2737604e-05 -2.073831e-05 -404.78748 0 1856000 -404.78748 -404.78748 2.3777544e-08 3.5975814e-07 -1.7302275e-07 -1.1540276e-07 -404.78748 0 1856100 -404.78748 -404.78748 4.7305232e-09 1.1629769e-09 3.2513504e-09 9.7772422e-09 -404.78748 0 1856116 -404.78748 -404.78748 -5.9229462e-09 -2.0958133e-09 -5.7301247e-09 -9.9429007e-09 -404.78748 0 Loop time of 21.4745 on 1 procs for 1018 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.782427974 -404.787478832 -404.787478832 Force two-norm initial, final = 1.21717 1.13092e-11 Force max component initial, final = 1.12568 8.48796e-12 Final line search alpha, max atom move = 1 8.48796e-12 Iterations, force evaluations = 1018 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.699 | 18.699 | 18.699 | 0.0 | 87.07 Neigh | 0.92786 | 0.92786 | 0.92786 | 0.0 | 4.32 Comm | 0.46038 | 0.46038 | 0.46038 | 0.0 | 2.14 Output | 0.00051403 | 0.00051403 | 0.00051403 | 0.0 | 0.00 Modify | 0.022764 | 0.022764 | 0.022764 | 0.0 | 0.11 Other | | 1.364 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43454 ave 43454 max 43454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43454 Ave neighs/atom = 374.603 Neighbor list builds = 116 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 : 1856116 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1856116 -404.62783 -404.62783 309.52366 -419.2384 -150.07406 1497.8834 -404.62783 0 1856200 -404.63398 -404.63398 -28.735001 -9.8563103 -34.205105 -42.143588 -404.63398 0 1856300 -404.63407 -404.63407 -9.6925994 -3.2095512 -8.5095225 -17.358724 -404.63407 0 1856400 -404.63407 -404.63407 1.5134426 -1.8738627 0.22793384 6.1862566 -404.63407 0 1856500 -404.63407 -404.63407 -0.47660668 0.56613484 -1.7980771 -0.19787775 -404.63407 0 1856600 -404.63408 -404.63408 0.1136589 0.029365124 -0.18478898 0.49640055 -404.63408 0 1856700 -404.63408 -404.63408 -0.12826675 -0.11917831 -0.089349601 -0.17627234 -404.63408 0 1856800 -404.63408 -404.63408 0.02556669 0.030759146 0.0063955049 0.039545421 -404.63408 0 1856900 -404.63408 -404.63408 -0.030371931 -0.030451625 -0.029317636 -0.031346532 -404.63408 0 1857000 -404.63408 -404.63408 0.00020490711 9.9661057e-05 0.0001243285 0.00039073178 -404.63408 0 1857100 -404.63408 -404.63408 -2.535389e-07 2.6336613e-07 3.985349e-07 -1.4225177e-06 -404.63408 0 1857200 -404.63408 -404.63408 -1.0389599e-08 -2.6090247e-08 -4.915184e-08 4.407329e-08 -404.63408 0 1857300 -404.63408 -404.63408 2.5118313e-09 5.1313259e-09 5.7345641e-09 -3.3303959e-09 -404.63408 0 1857339 -404.63408 -404.63408 2.8951287e-09 2.3341315e-09 3.839815e-09 2.5114397e-09 -404.63408 0 Loop time of 25.7766 on 1 procs for 1223 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.627828546 -404.634075908 -404.634075908 Force two-norm initial, final = 1.39746 4.77421e-12 Force max component initial, final = 1.27925 3.28012e-12 Final line search alpha, max atom move = 1 3.28012e-12 Iterations, force evaluations = 1223 2446 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.486 | 22.486 | 22.486 | 0.0 | 87.23 Neigh | 1.1503 | 1.1503 | 1.1503 | 0.0 | 4.46 Comm | 0.46371 | 0.46371 | 0.46371 | 0.0 | 1.80 Output | 0.021007 | 0.021007 | 0.021007 | 0.0 | 0.08 Modify | 0.05998 | 0.05998 | 0.05998 | 0.0 | 0.23 Other | | 1.596 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43415 ave 43415 max 43415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43415 Ave neighs/atom = 374.267 Neighbor list builds = 137 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 : 1857339 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1857339 -404.46801 -404.46801 302.34493 -528.51297 -120.38204 1555.9298 -404.46801 0 1857400 -404.47459 -404.47459 9.5169916 -98.912526 8.5986902 118.86481 -404.47459 0 1857500 -404.47472 -404.47472 11.620161 5.3054589 8.2733031 21.281722 -404.47472 0 1857600 -404.47473 -404.47473 -2.1973137 -1.9759818 -5.4662845 0.85032535 -404.47473 0 1857700 -404.47473 -404.47473 0.60186631 2.5365092 4.3522138 -5.0831241 -404.47473 0 1857800 -404.47473 -404.47473 1.984615 2.2420312 3.4628795 0.24893436 -404.47473 0 1857900 -404.47473 -404.47473 -0.27846792 -0.33102933 -0.57713428 0.072759858 -404.47473 0 1858000 -404.47473 -404.47473 -0.075484771 -0.0081731771 0.022597976 -0.24087911 -404.47473 0 1858100 -404.47473 -404.47473 0.032074691 -0.10323028 -0.11564468 0.31509903 -404.47473 0 1858200 -404.47473 -404.47473 -0.017729897 -0.021445878 -0.030961175 -0.00078263809 -404.47473 0 1858300 -404.47473 -404.47473 0.00029953837 0.00029462429 0.00030340327 0.00030058754 -404.47473 0 1858400 -404.47473 -404.47473 8.73107e-08 -1.7260455e-07 7.9054099e-08 3.5548255e-07 -404.47473 0 1858469 -404.47473 -404.47473 -6.2874272e-09 6.4796382e-09 -2.3100504e-08 -2.2414162e-09 -404.47473 0 Loop time of 24.0304 on 1 procs for 1130 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.468010402 -404.474727692 -404.474727692 Force two-norm initial, final = 1.47241 2.6848e-11 Force max component initial, final = 1.32917 1.97382e-11 Final line search alpha, max atom move = 1 1.97382e-11 Iterations, force evaluations = 1130 2260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.7 | 20.7 | 20.7 | 0.0 | 86.14 Neigh | 1.2047 | 1.2047 | 1.2047 | 0.0 | 5.01 Comm | 0.53873 | 0.53873 | 0.53873 | 0.0 | 2.24 Output | 0.00055408 | 0.00055408 | 0.00055408 | 0.0 | 0.00 Modify | 0.043463 | 0.043463 | 0.043463 | 0.0 | 0.18 Other | | 1.543 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43371 ave 43371 max 43371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43371 Ave neighs/atom = 373.888 Neighbor list builds = 146 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1858469 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1858469 -404.31158 -404.31158 311.37842 -536.49705 -79.361614 1549.9939 -404.31158 0 1858500 -404.31766 -404.31766 -19.273485 -34.146216 21.53307 -45.207308 -404.31766 0 1858600 -404.31804 -404.31804 7.6356348 -10.289618 25.378337 7.8181852 -404.31804 0 1858700 -404.31805 -404.31805 0.99995185 -0.72851354 0.80146375 2.9269053 -404.31805 0 1858800 -404.31805 -404.31805 1.3974543 2.9905875 0.89049817 0.31127723 -404.31805 0 1858900 -404.31805 -404.31805 -0.25907649 -0.36333391 -0.096600983 -0.31729459 -404.31805 0 1859000 -404.31805 -404.31805 -0.16584482 0.17989172 -0.3609872 -0.31643898 -404.31805 0 1859100 -404.31805 -404.31805 0.058287325 0.085454355 0.083010386 0.0063972323 -404.31805 0 1859200 -404.31805 -404.31805 0.0013802805 0.020418364 0.02252433 -0.038801853 -404.31805 0 1859300 -404.31805 -404.31805 0.0053648065 0.008091738 0.0022464686 0.0057562129 -404.31805 0 1859400 -404.31805 -404.31805 -0.0027970417 -0.0084285396 -0.0069083145 0.0069457289 -404.31805 0 1859445 -404.31805 -404.31805 -0.00012877383 -0.00011957535 -0.00013701391 -0.00012973222 -404.31805 0 Loop time of 20.4294 on 1 procs for 976 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.311577408 -404.318046134 -404.318046134 Force two-norm initial, final = 1.46719 2.76309e-07 Force max component initial, final = 1.32446 1.17103e-07 Final line search alpha, max atom move = 1 1.17103e-07 Iterations, force evaluations = 976 1952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.06 | 18.06 | 18.06 | 0.0 | 88.40 Neigh | 0.63955 | 0.63955 | 0.63955 | 0.0 | 3.13 Comm | 0.58555 | 0.58555 | 0.58555 | 0.0 | 2.87 Output | 0.0005188 | 0.0005188 | 0.0005188 | 0.0 | 0.00 Modify | 0.022694 | 0.022694 | 0.022694 | 0.0 | 0.11 Other | | 1.121 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 Neighbor list builds = 89 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 : 1859445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1859445 -404.16507 -404.16507 294.83097 -550.07126 -52.795707 1487.3599 -404.16507 0 1859500 -404.17067 -404.17067 -6.2918831 -8.6684192 -37.344269 27.137039 -404.17067 0 1859600 -404.17082 -404.17082 -1.0539032 -6.9440188 -2.6605836 6.4428928 -404.17082 0 1859700 -404.17082 -404.17082 -3.2003863 -2.7502391 -7.9238599 1.07294 -404.17082 0 1859800 -404.17082 -404.17082 0.16454811 1.0475146 -0.25025634 -0.30361399 -404.17082 0 1859900 -404.17082 -404.17082 -3.4131017 -4.7470916 -3.5098617 -1.9823519 -404.17082 0 1860000 -404.17082 -404.17082 0.44068725 0.51853111 -0.022150975 0.82568161 -404.17082 0 1860100 -404.17082 -404.17082 0.039836274 -0.0017355382 -0.030947299 0.15219166 -404.17082 0 1860200 -404.17082 -404.17082 -0.021734428 -0.0070313006 -0.0040383127 -0.05413367 -404.17082 0 1860300 -404.17082 -404.17082 0.0094631589 0.014157907 0.014404629 -0.0001730587 -404.17082 0 1860400 -404.17082 -404.17082 -0.003835671 -0.0089692927 -0.014220134 0.011682414 -404.17082 0 1860500 -404.17082 -404.17082 -0.0028730045 -0.0033764004 -0.0026347964 -0.0026078169 -404.17082 0 1860600 -404.17082 -404.17082 5.3022228e-08 1.0488401e-06 -6.6316091e-07 -2.2661247e-07 -404.17082 0 1860690 -404.17082 -404.17082 -3.6779348e-09 -7.2679122e-09 -3.7523436e-09 -1.3548707e-11 -404.17082 0 Loop time of 25.9717 on 1 procs for 1245 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.165072807 -404.170821294 -404.170821294 Force two-norm initial, final = 1.41501 1.51747e-11 Force max component initial, final = 1.2713 6.21545e-12 Final line search alpha, max atom move = 1 6.21545e-12 Iterations, force evaluations = 1245 2489 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.879 | 22.879 | 22.879 | 0.0 | 88.09 Neigh | 0.88432 | 0.88432 | 0.88432 | 0.0 | 3.40 Comm | 0.5609 | 0.5609 | 0.5609 | 0.0 | 2.16 Output | 0.00056362 | 0.00056362 | 0.00056362 | 0.0 | 0.00 Modify | 0.0028903 | 0.0028903 | 0.0028903 | 0.0 | 0.01 Other | | 1.644 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43266 ave 43266 max 43266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43266 Ave neighs/atom = 372.983 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 : 1860690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1860690 -404.03394 -404.03394 263.34809 -515.76393 -30.831019 1336.6392 -404.03394 0 1860700 -404.03757 -404.03757 11.651627 -41.083108 -45.244198 121.28219 -404.03757 0 1860800 -404.03853 -404.03853 -3.6115022 -1.4264857 -5.7940215 -3.6139994 -404.03853 0 1860900 -404.03855 -404.03855 -4.9573626 -5.5001906 -11.342702 1.9708053 -404.03855 0 1861000 -404.03855 -404.03855 0.21132143 1.7235565 0.43489921 -1.5244915 -404.03855 0 1861100 -404.03855 -404.03855 -0.50567403 -1.1126028 -0.1676657 -0.23675361 -404.03855 0 1861200 -404.03855 -404.03855 0.059071472 0.1224602 0.088807896 -0.034053679 -404.03855 0 1861300 -404.03855 -404.03855 0.08586542 0.021126261 0.14347644 0.092993555 -404.03855 0 1861400 -404.03855 -404.03855 -0.0029964923 0.0077232039 -0.012429427 -0.0042832537 -404.03855 0 1861500 -404.03855 -404.03855 -1.2899024e-06 1.6401943e-05 1.0279617e-07 -2.0374446e-05 -404.03855 0 1861578 -404.03855 -404.03855 5.4851023e-09 9.9346177e-09 8.1700089e-09 -1.6493196e-09 -404.03855 0 Loop time of 18.5506 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 = -404.033940321 -404.038551887 -404.038551887 Force two-norm initial, final = 1.2777 5.05923e-11 Force max component initial, final = 1.1428 1.0776e-11 Final line search alpha, max atom move = 1 1.0776e-11 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.558 | 16.558 | 16.558 | 0.0 | 89.26 Neigh | 0.61475 | 0.61475 | 0.61475 | 0.0 | 3.31 Comm | 0.59182 | 0.59182 | 0.59182 | 0.0 | 3.19 Output | 0.00044656 | 0.00044656 | 0.00044656 | 0.0 | 0.00 Modify | 0.0020852 | 0.0020852 | 0.0020852 | 0.0 | 0.01 Other | | 0.7838 | | | 4.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43238 ave 43238 max 43238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43238 Ave neighs/atom = 372.741 Neighbor list builds = 90 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1861578 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1861578 -403.92218 -403.92218 222.18053 -464.40858 -22.152432 1153.1026 -403.92218 0 1861600 -403.92526 -403.92526 -41.574236 -59.641304 -29.990763 -35.090642 -403.92526 0 1861700 -403.92553 -403.92553 -20.35141 -13.191394 -33.495194 -14.367644 -403.92553 0 1861800 -403.92557 -403.92557 0.21317434 0.72309092 1.1092774 -1.1928453 -403.92557 0 1861900 -403.92557 -403.92557 -2.1585601 -4.5517889 -0.4222391 -1.5016523 -403.92557 0 1862000 -403.92557 -403.92557 -0.17226601 -0.21049118 -0.07190509 -0.23440176 -403.92557 0 1862100 -403.92557 -403.92557 -0.016827847 -0.0072905339 0.040046568 -0.083239576 -403.92557 0 1862200 -403.92557 -403.92557 0.028132313 0.017995999 0.036829179 0.029571761 -403.92557 0 1862300 -403.92557 -403.92557 0.037102669 0.03333743 -0.0055422502 0.083512828 -403.92557 0 1862317 -403.92557 -403.92557 0.0029252265 -0.0066566366 0.011016608 0.0044157086 -403.92557 0 Loop time of 16.1298 on 1 procs for 739 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.922177555 -403.925568152 -403.925568152 Force two-norm initial, final = 1.10742 2.05151e-05 Force max component initial, final = 0.986136 9.42285e-06 Final line search alpha, max atom move = 1 9.42285e-06 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.559 | 13.559 | 13.559 | 0.0 | 84.06 Neigh | 1.2104 | 1.2104 | 1.2104 | 0.0 | 7.50 Comm | 0.37363 | 0.37363 | 0.37363 | 0.0 | 2.32 Output | 0.00037146 | 0.00037146 | 0.00037146 | 0.0 | 0.00 Modify | 0.0017147 | 0.0017147 | 0.0017147 | 0.0 | 0.01 Other | | 0.9844 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43242 ave 43242 max 43242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43242 Ave neighs/atom = 372.776 Neighbor list builds = 150 Dangerous builds = 96 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1862317 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1862317 -403.83275 -403.83275 180.0902 -380.81707 -12.639195 933.72688 -403.83275 0 1862400 -403.83492 -403.83492 -8.0654291 -32.319084 -28.430875 36.553672 -403.83492 0 1862500 -403.83493 -403.83493 0.62044799 4.1858544 -0.31843977 -2.0060706 -403.83493 0 1862600 -403.83493 -403.83493 -0.58420019 -0.75653281 -2.2815041 1.2854363 -403.83493 0 1862700 -403.83493 -403.83493 0.51427669 1.0532095 0.73390246 -0.24428191 -403.83493 0 1862800 -403.83493 -403.83493 -0.16296468 -0.041213593 -0.084101418 -0.36357904 -403.83493 0 1862900 -403.83493 -403.83493 0.0063080162 0.033552341 0.029722581 -0.044350873 -403.83493 0 1863000 -403.83493 -403.83493 0.00083341471 0.019312859 -0.046297276 0.029484661 -403.83493 0 1863100 -403.83493 -403.83493 -1.6392125e-06 -1.6530672e-06 -1.5910509e-06 -1.6735194e-06 -403.83493 0 1863200 -403.83493 -403.83493 1.4696726e-08 -1.9830328e-08 3.4242313e-08 2.9678193e-08 -403.83493 0 1863300 -403.83493 -403.83493 9.7339147e-09 4.5747711e-09 7.3699247e-09 1.7257048e-08 -403.83493 0 1863335 -403.83493 -403.83493 -7.1417086e-09 -1.1519128e-08 -4.6675338e-09 -5.2384641e-09 -403.83493 0 Loop time of 20.9505 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 = -403.832753925 -403.834934804 -403.834934804 Force two-norm initial, final = 0.897632 1.2499e-11 Force max component initial, final = 0.798704 9.85648e-12 Final line search alpha, max atom move = 1 9.85648e-12 Iterations, force evaluations = 1018 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.768 | 18.768 | 18.768 | 0.0 | 89.58 Neigh | 0.49358 | 0.49358 | 0.49358 | 0.0 | 2.36 Comm | 0.55095 | 0.55095 | 0.55095 | 0.0 | 2.63 Output | 0.00052381 | 0.00052381 | 0.00052381 | 0.0 | 0.00 Modify | 0.04329 | 0.04329 | 0.04329 | 0.0 | 0.21 Other | | 1.094 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 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 : 1863335 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1863335 -403.76726 -403.76726 143.68434 -274.87862 3.3406325 702.59102 -403.76726 0 1863400 -403.76844 -403.76844 -9.4035273 -31.082391 -4.2322279 7.1040373 -403.76844 0 1863500 -403.76847 -403.76847 0.68675792 0.55481392 2.5626139 -1.0571541 -403.76847 0 1863600 -403.76847 -403.76847 0.50265112 1.4962065 -0.66400493 0.67575174 -403.76847 0 1863700 -403.76847 -403.76847 -0.0088366318 0.094250259 0.45911284 -0.579873 -403.76847 0 1863800 -403.76847 -403.76847 0.33329912 0.1107431 0.06721928 0.82193497 -403.76847 0 1863889 -403.76847 -403.76847 0.0079914338 0.010573294 0.00094188809 0.012459119 -403.76847 0 Loop time of 11.5019 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 = -403.767263806 -403.768466234 -403.768466234 Force two-norm initial, final = 0.67076 1.91839e-05 Force max component initial, final = 0.601097 1.06587e-05 Final line search alpha, max atom move = 1 1.06587e-05 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.148 | 10.148 | 10.148 | 0.0 | 88.23 Neigh | 0.39618 | 0.39618 | 0.39618 | 0.0 | 3.44 Comm | 0.38014 | 0.38014 | 0.38014 | 0.0 | 3.31 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.00 Modify | 0.021711 | 0.021711 | 0.021711 | 0.0 | 0.19 Other | | 0.5554 | | | 4.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43262 ave 43262 max 43262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43262 Ave neighs/atom = 372.948 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 : 1863889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1863889 -403.72693 -403.72693 86.295187 -167.35455 -2.350868 428.59098 -403.72693 0 1863900 -403.72729 -403.72729 29.831637 -20.962508 -1.6738602 112.13128 -403.72729 0 1864000 -403.72738 -403.72738 -3.6324951 -6.3933757 -2.2092741 -2.2948355 -403.72738 0 1864100 -403.72739 -403.72739 -2.403323 -2.8575097 -0.43556656 -3.9168926 -403.72739 0 1864200 -403.72739 -403.72739 -0.34790718 0.6518935 -0.34945105 -1.346164 -403.72739 0 1864300 -403.72739 -403.72739 -0.34498665 -0.47754556 -0.47614241 -0.081271966 -403.72739 0 1864400 -403.72739 -403.72739 -0.339944 -0.54502661 -0.60353244 0.12872704 -403.72739 0 1864500 -403.72739 -403.72739 0.29174375 0.19713102 0.18459962 0.49350062 -403.72739 0 1864600 -403.72739 -403.72739 -0.0032612685 0.0060220073 -0.0028877127 -0.0129181 -403.72739 0 1864682 -403.72739 -403.72739 -0.023281565 -0.017555887 -0.0092211951 -0.043067614 -403.72739 0 Loop time of 16.4405 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 = -403.726929318 -403.727388315 -403.727388315 Force two-norm initial, final = 0.409499 4.07058e-05 Force max component initial, final = 0.366729 3.68501e-05 Final line search alpha, max atom move = 1 3.68501e-05 Iterations, force evaluations = 793 1586 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.529 | 14.529 | 14.529 | 0.0 | 88.37 Neigh | 0.48321 | 0.48321 | 0.48321 | 0.0 | 2.94 Comm | 0.35626 | 0.35626 | 0.35626 | 0.0 | 2.17 Output | 0.0003891 | 0.0003891 | 0.0003891 | 0.0 | 0.00 Modify | 0.022147 | 0.022147 | 0.022147 | 0.0 | 0.13 Other | | 1.049 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 60 Dangerous builds = 34 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1864682 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1864682 -403.71245 -403.71245 36.439671 -52.78909 -0.79795446 162.90606 -403.71245 0 1864700 -403.71251 -403.71251 6.4754718 1.5011193 16.935268 0.9900285 -403.71251 0 1864800 -403.71252 -403.71252 -0.17740432 1.9874787 -4.43081 1.9111184 -403.71252 0 1864900 -403.71252 -403.71252 -0.83935168 -0.61553791 -2.042574 0.1400569 -403.71252 0 1865000 -403.71252 -403.71252 -0.30473261 -0.31058813 -0.29320247 -0.31040723 -403.71252 0 1865100 -403.71252 -403.71252 0.14760481 0.10785957 0.29883708 0.036117767 -403.71252 0 1865200 -403.71252 -403.71252 0.046514512 0.088155594 0.085947299 -0.034559357 -403.71252 0 1865300 -403.71252 -403.71252 -0.042902359 -0.051728771 -0.046263371 -0.030714933 -403.71252 0 1865400 -403.71252 -403.71252 -6.1080442e-06 -3.7354499e-06 -1.3053528e-06 -1.328333e-05 -403.71252 0 1865420 -403.71252 -403.71252 1.3122958e-08 1.6747026e-07 -3.210636e-07 1.9296222e-07 -403.71252 0 Loop time of 15.0075 on 1 procs for 738 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.712448204 -403.712521264 -403.712521264 Force two-norm initial, final = 0.153203 4.50935e-10 Force max component initial, final = 0.139404 2.74753e-10 Final line search alpha, max atom move = 1 2.74753e-10 Iterations, force evaluations = 738 1476 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.62 | 13.62 | 13.62 | 0.0 | 90.76 Neigh | 0.15593 | 0.15593 | 0.15593 | 0.0 | 1.04 Comm | 0.26216 | 0.26216 | 0.26216 | 0.0 | 1.75 Output | 0.00042081 | 0.00042081 | 0.00042081 | 0.0 | 0.00 Modify | 0.017985 | 0.017985 | 0.017985 | 0.0 | 0.12 Other | | 0.9508 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 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 : 1865420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1865420 -403.72397 -403.72397 -9.9625037 66.353615 0.42973631 -96.670862 -403.72397 0 1865500 -403.72402 -403.72402 0.27991428 -2.667615 2.2891045 1.2182533 -403.72402 0 1865600 -403.72402 -403.72402 -0.24473819 1.1865476 -2.2127272 0.29196503 -403.72402 0 1865700 -403.72402 -403.72402 -0.85332814 -1.0706568 -0.78888763 -0.70044003 -403.72402 0 1865800 -403.72402 -403.72402 -0.27135085 0.42267304 -0.45217206 -0.78455351 -403.72402 0 1865892 -403.72402 -403.72402 0.011491539 -0.016492458 -0.02581927 0.076786346 -403.72402 0 Loop time of 9.58398 on 1 procs for 472 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.723969296 -403.724016576 -403.724016576 Force two-norm initial, final = 0.106944 7.55987e-05 Force max component initial, final = 0.0827275 6.57119e-05 Final line search alpha, max atom move = 1 6.57119e-05 Iterations, force evaluations = 472 944 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6448 | 8.6448 | 8.6448 | 0.0 | 90.20 Neigh | 0.10402 | 0.10402 | 0.10402 | 0.0 | 1.09 Comm | 0.21541 | 0.21541 | 0.21541 | 0.0 | 2.25 Output | 0.00018477 | 0.00018477 | 0.00018477 | 0.0 | 0.00 Modify | 0.0010996 | 0.0010996 | 0.0010996 | 0.0 | 0.01 Other | | 0.6185 | | | 6.45 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43324 ave 43324 max 43324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43324 Ave neighs/atom = 373.483 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 : 1865892 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1865892 -403.76156 -403.76156 -74.82934 153.88799 0.59644668 -378.97246 -403.76156 0 1865900 -403.76185 -403.76185 21.947985 80.152052 42.85496 -57.163057 -403.76185 0 1866000 -403.76195 -403.76195 -5.618216 -6.0859016 -12.519357 1.7506109 -403.76195 0 1866100 -403.76195 -403.76195 -0.96540201 0.13575183 -0.16031989 -2.871638 -403.76195 0 1866200 -403.76195 -403.76195 0.35354678 0.94972525 0.20861421 -0.097699115 -403.76195 0 1866300 -403.76195 -403.76195 0.11453539 0.072355252 0.30587772 -0.034626809 -403.76195 0 1866400 -403.76195 -403.76195 -0.0048975972 -0.062550679 0.03902496 0.0088329267 -403.76195 0 1866500 -403.76195 -403.76195 1.1497859e-07 -6.9956621e-06 -1.3079581e-05 2.0420179e-05 -403.76195 0 1866600 -403.76195 -403.76195 1.1318079e-08 1.0949662e-07 -3.4388618e-09 -7.2103519e-08 -403.76195 0 1866700 -403.76195 -403.76195 -4.739754e-10 -2.8322661e-09 -2.0466117e-09 3.4569516e-09 -403.76195 0 1866710 -403.76195 -403.76195 1.8303815e-09 -1.9493652e-09 7.1313117e-10 6.7273786e-09 -403.76195 0 Loop time of 16.6965 on 1 procs for 818 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.761564283 -403.76194954 -403.76194954 Force two-norm initial, final = 0.364721 6.53389e-12 Force max component initial, final = 0.324307 5.75714e-12 Final line search alpha, max atom move = 1 5.75714e-12 Iterations, force evaluations = 818 1636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.007 | 15.007 | 15.007 | 0.0 | 89.88 Neigh | 0.2886 | 0.2886 | 0.2886 | 0.0 | 1.73 Comm | 0.42969 | 0.42969 | 0.42969 | 0.0 | 2.57 Output | 0.00041986 | 0.00041986 | 0.00041986 | 0.0 | 0.00 Modify | 0.03856 | 0.03856 | 0.03856 | 0.0 | 0.23 Other | | 0.932 | | | 5.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43332 ave 43332 max 43332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43332 Ave neighs/atom = 373.552 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 : 1866710 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1866710 -403.82452 -403.82452 -124.87858 258.05208 5.4882356 -638.17606 -403.82452 0 1866800 -403.82556 -403.82556 6.7408998 19.204514 0.39491495 0.62327093 -403.82556 0 1866900 -403.82558 -403.82558 1.6631376 -0.57030431 3.1385395 2.4211775 -403.82558 0 1867000 -403.82558 -403.82558 0.81366394 0.80543458 1.2854745 0.35008271 -403.82558 0 1867100 -403.82558 -403.82558 0.045360484 -0.56500437 0.53673499 0.16435083 -403.82558 0 1867200 -403.82558 -403.82558 -0.16597178 -0.27372249 0.19490114 -0.419094 -403.82558 0 1867300 -403.82558 -403.82558 0.23553314 0.14638715 0.1490268 0.41118547 -403.82558 0 1867400 -403.82558 -403.82558 -0.0366941 -0.013599468 -0.021044103 -0.075438728 -403.82558 0 1867449 -403.82558 -403.82558 -0.0091009109 -0.0015602443 -0.017100342 -0.008642146 -403.82558 0 Loop time of 15.5661 on 1 procs for 739 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.824518843 -403.825578846 -403.825578846 Force two-norm initial, final = 0.612677 1.87952e-05 Force max component initial, final = 0.546079 1.46313e-05 Final line search alpha, max atom move = 1 1.46313e-05 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.279 | 13.279 | 13.279 | 0.0 | 85.30 Neigh | 0.73037 | 0.73037 | 0.73037 | 0.0 | 4.69 Comm | 0.42471 | 0.42471 | 0.42471 | 0.0 | 2.73 Output | 0.00035501 | 0.00035501 | 0.00035501 | 0.0 | 0.00 Modify | 0.001682 | 0.001682 | 0.001682 | 0.0 | 0.01 Other | | 1.13 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43332 ave 43332 max 43332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43332 Ave neighs/atom = 373.552 Neighbor list builds = 94 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1867449 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1867449 -403.91171 -403.91171 -177.75203 352.84183 2.3542695 -888.45219 -403.91171 0 1867500 -403.91363 -403.91363 2.0023499 5.3423445 30.198278 -29.533572 -403.91363 0 1867600 -403.91372 -403.91372 11.399945 16.640523 8.3385815 9.2207295 -403.91372 0 1867700 -403.91373 -403.91373 2.5794274 0.5821087 1.9610017 5.1951718 -403.91373 0 1867800 -403.91373 -403.91373 0.8821223 1.2458812 0.40048377 1.0000019 -403.91373 0 1867900 -403.91373 -403.91373 0.0394962 0.26370087 0.1724886 -0.31770087 -403.91373 0 1868000 -403.91373 -403.91373 -0.29369552 0.06871758 0.064304359 -1.0141085 -403.91373 0 1868100 -403.91373 -403.91373 -0.23786674 0.0029422121 0.041712526 -0.75825497 -403.91373 0 1868200 -403.91373 -403.91373 -0.22948451 -0.24579263 0.014081203 -0.45674212 -403.91373 0 1868300 -403.91373 -403.91373 0.020107657 0.055663027 0.043514744 -0.038854801 -403.91373 0 1868400 -403.91373 -403.91373 0.0054647281 -0.00072177257 0.019801463 -0.0026855056 -403.91373 0 1868500 -403.91373 -403.91373 0.0003274095 -0.00013754514 0.0003777188 0.00074205485 -403.91373 0 1868600 -403.91373 -403.91373 2.1015225e-07 2.3484775e-07 2.5629536e-07 1.3931363e-07 -403.91373 0 1868662 -403.91373 -403.91373 -3.0036963e-09 1.0400349e-08 -1.4202133e-08 -5.2093042e-09 -403.91373 0 Loop time of 25.1825 on 1 procs for 1213 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.911708219 -403.913730675 -403.913730675 Force two-norm initial, final = 0.849799 2.22457e-11 Force max component initial, final = 0.760142 1.21496e-11 Final line search alpha, max atom move = 1 1.21496e-11 Iterations, force evaluations = 1213 2426 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.933 | 21.933 | 21.933 | 0.0 | 87.10 Neigh | 1.0835 | 1.0835 | 1.0835 | 0.0 | 4.30 Comm | 0.66504 | 0.66504 | 0.66504 | 0.0 | 2.64 Output | 0.0005796 | 0.0005796 | 0.0005796 | 0.0 | 0.00 Modify | 0.0027874 | 0.0027874 | 0.0027874 | 0.0 | 0.01 Other | | 1.497 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43336 ave 43336 max 43336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43336 Ave neighs/atom = 373.586 Neighbor list builds = 114 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 : 1868662 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1868662 -404.0214 -404.0214 -219.97444 412.70488 24.494787 -1097.123 -404.0214 0 1868700 -404.02439 -404.02439 20.481674 43.920579 -21.437532 38.961975 -404.02439 0 1868800 -404.02455 -404.02455 4.0269067 2.1082755 1.2401606 8.7322838 -404.02455 0 1868900 -404.02456 -404.02456 -2.3484648 -5.2247678 1.3341353 -3.154762 -404.02456 0 1869000 -404.02456 -404.02456 -2.1616737 -3.3408858 -6.2088744 3.064739 -404.02456 0 1869100 -404.02456 -404.02456 0.27767225 1.6352702 -1.2465059 0.44425244 -404.02456 0 1869200 -404.02456 -404.02456 0.10215501 -0.29460922 0.15119848 0.44987577 -404.02456 0 1869300 -404.02456 -404.02456 0.077931762 0.010732877 0.018452393 0.20461002 -404.02456 0 1869400 -404.02456 -404.02456 0.06633091 0.11591858 0.014141661 0.068932491 -404.02456 0 1869500 -404.02456 -404.02456 -0.00049069075 -0.00052695994 0.0010756403 -0.0020207526 -404.02456 0 1869600 -404.02456 -404.02456 -3.2338234e-07 -1.6479292e-05 3.9788165e-06 1.1530328e-05 -404.02456 0 1869700 -404.02456 -404.02456 5.6370855e-06 4.2984796e-06 6.8195828e-06 5.7931941e-06 -404.02456 0 1869800 -404.02456 -404.02456 3.4493488e-08 4.3232477e-08 3.7598564e-08 2.2649424e-08 -404.02456 0 1869900 -404.02456 -404.02456 2.7756059e-08 1.5949218e-08 4.4227715e-08 2.3091245e-08 -404.02456 0 1870000 -404.02456 -404.02456 -2.3652308e-10 -4.6352574e-10 -3.5308381e-11 -2.1073511e-10 -404.02456 0 1870057 -404.02456 -404.02456 -1.6600975e-09 -1.9717152e-09 -1.4242421e-09 -1.5843353e-09 -404.02456 0 Loop time of 28.6607 on 1 procs for 1395 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.02140423 -404.024561007 -404.024561007 Force two-norm initial, final = 1.04316 3.43033e-12 Force max component initial, final = 0.93851 1.68601e-12 Final line search alpha, max atom move = 1 1.68601e-12 Iterations, force evaluations = 1395 2790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.339 | 25.339 | 25.339 | 0.0 | 88.41 Neigh | 0.80438 | 0.80438 | 0.80438 | 0.0 | 2.81 Comm | 0.72316 | 0.72316 | 0.72316 | 0.0 | 2.52 Output | 0.00064015 | 0.00064015 | 0.00064015 | 0.0 | 0.00 Modify | 0.0031619 | 0.0031619 | 0.0031619 | 0.0 | 0.01 Other | | 1.79 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43300 ave 43300 max 43300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43300 Ave neighs/atom = 373.276 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 : 1870057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1870057 -404.15076 -404.15076 -261.34757 461.08344 25.733031 -1270.8592 -404.15076 0 1870100 -404.15495 -404.15495 19.372399 -40.846981 23.225259 75.738918 -404.15495 0 1870200 -404.1551 -404.1551 29.415031 30.89708 29.005912 28.342102 -404.1551 0 1870300 -404.1551 -404.1551 2.4102383 0.98043607 0.31430192 5.9359768 -404.1551 0 1870400 -404.15511 -404.15511 0.036155727 -1.5044028 -0.028690203 1.6415602 -404.15511 0 1870500 -404.15511 -404.15511 -0.35266022 -0.78709579 0.16932077 -0.44020564 -404.15511 0 1870600 -404.15511 -404.15511 0.42779093 0.68976922 1.7301449 -1.1365413 -404.15511 0 1870700 -404.15511 -404.15511 -0.43098181 -0.75692729 -0.5151834 -0.020834725 -404.15511 0 1870800 -404.15511 -404.15511 0.089737453 0.18839249 -0.11667529 0.19749516 -404.15511 0 1870900 -404.15511 -404.15511 0.0027735011 0.0023280233 0.0037428199 0.00224966 -404.15511 0 1870916 -404.15511 -404.15511 -0.005336681 -0.0055949203 -0.0056715781 -0.0047435447 -404.15511 0 Loop time of 18.4736 on 1 procs for 859 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -404.150758984 -404.155105973 -404.155105973 Force two-norm initial, final = 1.20404 9.12456e-06 Force max component initial, final = 1.08689 4.84963e-06 Final line search alpha, max atom move = 0.5 2.42482e-06 Iterations, force evaluations = 859 1718 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.507 | 15.507 | 15.507 | 0.0 | 83.94 Neigh | 1.2512 | 1.2512 | 1.2512 | 0.0 | 6.77 Comm | 0.53859 | 0.53859 | 0.53859 | 0.0 | 2.92 Output | 0.00042367 | 0.00042367 | 0.00042367 | 0.0 | 0.00 Modify | 0.0019822 | 0.0019822 | 0.0019822 | 0.0 | 0.01 Other | | 1.174 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43268 ave 43268 max 43268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43268 Ave neighs/atom = 373 Neighbor list builds = 152 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1870916 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1870916 -404.29602 -404.29602 -276.17975 510.93204 45.887639 -1385.3589 -404.29602 0 1871000 -404.30128 -404.30128 13.57374 14.329078 45.750937 -19.358794 -404.30128 0 1871100 -404.30138 -404.30138 -5.7269452 -2.3585351 -20.245366 5.4230656 -404.30138 0 1871200 -404.30138 -404.30138 0.68618743 3.0534264 1.4633784 -2.4582425 -404.30138 0 1871300 -404.30139 -404.30139 0.63304449 1.0566664 0.96024699 -0.11777996 -404.30139 0 1871400 -404.30139 -404.30139 -0.031892008 -0.31319782 -0.011207054 0.22872885 -404.30139 0 1871500 -404.30139 -404.30139 -0.014041634 -0.29572294 0.078160069 0.17543797 -404.30139 0 1871600 -404.30139 -404.30139 0.033119851 0.030850047 0.014690782 0.053818725 -404.30139 0 1871700 -404.30139 -404.30139 0.00065010577 -0.0040334272 0.0016854088 0.0042983357 -404.30139 0 1871800 -404.30139 -404.30139 6.6878013e-07 -7.9514445e-07 8.1307575e-06 -5.3292727e-06 -404.30139 0 1871821 -404.30139 -404.30139 -3.9481855e-07 -6.0251055e-07 -2.4503854e-08 -5.5744125e-07 -404.30139 0 Loop time of 19.3652 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 = -404.296020125 -404.301385116 -404.301385116 Force two-norm initial, final = 1.31666 3.95868e-09 Force max component initial, final = 1.1845 1.01338e-09 Final line search alpha, max atom move = 1 1.01338e-09 Iterations, force evaluations = 905 1810 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.793 | 16.793 | 16.793 | 0.0 | 86.72 Neigh | 1.1251 | 1.1251 | 1.1251 | 0.0 | 5.81 Comm | 0.38223 | 0.38223 | 0.38223 | 0.0 | 1.97 Output | 0.00043416 | 0.00043416 | 0.00043416 | 0.0 | 0.00 Modify | 0.0020628 | 0.0020628 | 0.0020628 | 0.0 | 0.01 Other | | 1.062 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7236 ave 7236 max 7236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43304 ave 43304 max 43304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43304 Ave neighs/atom = 373.31 Neighbor list builds = 146 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1871821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1871821 -404.45176 -404.45176 -301.40959 501.85068 64.139367 -1470.2188 -404.45176 0 1871900 -404.45774 -404.45774 44.37795 71.411816 -7.358163 69.080198 -404.45774 0 1872000 -404.45793 -404.45793 -5.5963208 -8.7999309 6.5674802 -14.556512 -404.45793 0 1872100 -404.45794 -404.45794 -3.9666275 4.4948962 -11.183512 -5.2112667 -404.45794 0 1872200 -404.45794 -404.45794 -0.16452908 0.7982676 -0.51117306 -0.78068178 -404.45794 0 1872300 -404.45794 -404.45794 -0.19991154 -0.81605904 0.34709814 -0.13077372 -404.45794 0 1872400 -404.45794 -404.45794 0.050468578 0.63620335 0.00012813107 -0.48492575 -404.45794 0 1872500 -404.45794 -404.45794 0.067578898 0.43368547 -0.41426384 0.18331507 -404.45794 0 1872600 -404.45794 -404.45794 -0.087837686 0.038119464 0.074473402 -0.37610592 -404.45794 0 1872700 -404.45794 -404.45794 0.17575959 0.31327239 0.26023305 -0.04622667 -404.45794 0 1872800 -404.45794 -404.45794 0.096428325 0.13320144 0.15101998 0.0050635573 -404.45794 0 1872900 -404.45794 -404.45794 0.0040368184 0.017543056 0.018546913 -0.023979513 -404.45794 0 1873000 -404.45794 -404.45794 0.011354246 0.021766769 -0.0094149658 0.021710934 -404.45794 0 1873100 -404.45794 -404.45794 0.0039912094 0.021261587 -0.019326892 0.010038934 -404.45794 0 1873126 -404.45794 -404.45794 -5.0378942e-06 0.0031396726 -0.0036867882 0.00053200188 -404.45794 0 Loop time of 27.1879 on 1 procs for 1305 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.451755665 -404.457942995 -404.457942995 Force two-norm initial, final = 1.38667 4.17798e-06 Force max component initial, final = 1.25671 3.15062e-06 Final line search alpha, max atom move = 1 3.15062e-06 Iterations, force evaluations = 1305 2610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.839 | 23.839 | 23.839 | 0.0 | 87.68 Neigh | 0.9839 | 0.9839 | 0.9839 | 0.0 | 3.62 Comm | 0.73917 | 0.73917 | 0.73917 | 0.0 | 2.72 Output | 0.00064015 | 0.00064015 | 0.00064015 | 0.0 | 0.00 Modify | 0.0030198 | 0.0030198 | 0.0030198 | 0.0 | 0.01 Other | | 1.622 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7236 ave 7236 max 7236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43360 ave 43360 max 43360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43360 Ave neighs/atom = 373.793 Neighbor list builds = 126 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1873126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1873126 -404.61192 -404.61192 -306.74382 474.56342 95.494999 -1490.2899 -404.61192 0 1873200 -404.61806 -404.61806 -2.1667 34.242688 -58.585205 17.842418 -404.61806 0 1873300 -404.61832 -404.61832 4.6689362 18.056769 17.920338 -21.970299 -404.61832 0 1873400 -404.61835 -404.61835 1.2839536 0.75251927 2.2398173 0.85952415 -404.61835 0 1873500 -404.61836 -404.61836 -3.2403626 1.0829003 -6.119015 -4.6849731 -404.61836 0 1873600 -404.61836 -404.61836 -0.427399 -1.4442167 2.2219274 -2.0599077 -404.61836 0 1873700 -404.61836 -404.61836 -0.17474224 -0.10957033 -0.01989023 -0.39476615 -404.61836 0 1873800 -404.61836 -404.61836 -0.094380254 -0.21017314 -0.14830175 0.075334129 -404.61836 0 1873900 -404.61836 -404.61836 0.050071867 0.062871813 -0.016330323 0.10367411 -404.61836 0 1874000 -404.61836 -404.61836 0.0033838511 0.0030254992 0.0035783065 0.0035477476 -404.61836 0 1874041 -404.61836 -404.61836 -2.1647786e-06 -3.377496e-05 -5.0146149e-05 7.7426773e-05 -404.61836 0 Loop time of 20.7751 on 1 procs for 915 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.611915741 -404.618357076 -404.618357076 Force two-norm initial, final = 1.39791 9.80625e-08 Force max component initial, final = 1.27346 6.61756e-08 Final line search alpha, max atom move = 1 6.61756e-08 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.709 | 16.709 | 16.709 | 0.0 | 80.43 Neigh | 2.3577 | 2.3577 | 2.3577 | 0.0 | 11.35 Comm | 0.53934 | 0.53934 | 0.53934 | 0.0 | 2.60 Output | 0.00042844 | 0.00042844 | 0.00042844 | 0.0 | 0.00 Modify | 0.0021772 | 0.0021772 | 0.0021772 | 0.0 | 0.01 Other | | 1.167 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43368 ave 43368 max 43368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43368 Ave neighs/atom = 373.862 Neighbor list builds = 282 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 : 1874041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1874041 -404.76774 -404.76774 -289.51234 398.41131 147.94311 -1414.8915 -404.76774 0 1874100 -404.77339 -404.77339 -9.1781436 3.8056934 42.513685 -73.853809 -404.77339 0 1874200 -404.77372 -404.77372 -12.688899 -21.680044 -5.709726 -10.676928 -404.77372 0 1874300 -404.77374 -404.77374 2.6903446 2.6680973 2.5171812 2.8857555 -404.77374 0 1874400 -404.77374 -404.77374 -2.3876606 -2.9312426 -0.17394079 -4.0577983 -404.77374 0 1874500 -404.77374 -404.77374 -0.23920993 -0.075553211 -0.66355655 0.021479956 -404.77374 0 1874600 -404.77374 -404.77374 -0.10345753 -0.24530732 0.36592421 -0.43098949 -404.77374 0 1874700 -404.77374 -404.77374 -0.033942785 -0.19331331 -0.059816621 0.15130157 -404.77374 0 1874800 -404.77374 -404.77374 -0.012867973 -0.0016407944 -0.024321346 -0.012641778 -404.77374 0 1874900 -404.77374 -404.77374 -0.013742796 -0.025738495 -0.018656966 0.0031670749 -404.77374 0 1874949 -404.77374 -404.77374 0.00606192 0.0057212919 0.0092745431 0.0031899249 -404.77374 0 Loop time of 19.4893 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 = -404.767743552 -404.773743089 -404.773743089 Force two-norm initial, final = 1.32012 2.05976e-05 Force max component initial, final = 1.20869 7.92105e-06 Final line search alpha, max atom move = 1 7.92105e-06 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.614 | 16.614 | 16.614 | 0.0 | 85.24 Neigh | 1.2216 | 1.2216 | 1.2216 | 0.0 | 6.27 Comm | 0.50077 | 0.50077 | 0.50077 | 0.0 | 2.57 Output | 0.00042105 | 0.00042105 | 0.00042105 | 0.0 | 0.00 Modify | 0.0020232 | 0.0020232 | 0.0020232 | 0.0 | 0.01 Other | | 1.151 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43396 ave 43396 max 43396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43396 Ave neighs/atom = 374.103 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 : 1874949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1874949 -404.90952 -404.90952 -267.53448 270.61381 189.1118 -1262.329 -404.90952 0 1875000 -404.91422 -404.91422 -47.121514 -29.24355 -56.400051 -55.72094 -404.91422 0 1875100 -404.91443 -404.91443 -6.215406 4.0276683 -23.512344 0.8384575 -404.91443 0 1875200 -404.91444 -404.91444 -2.4855959 -3.3675121 -0.32383213 -3.7654434 -404.91444 0 1875300 -404.91444 -404.91444 0.49332804 0.43038414 0.34707203 0.70252795 -404.91444 0 1875400 -404.91444 -404.91444 0.51988571 -0.58801023 2.7374954 -0.58982805 -404.91444 0 1875500 -404.91444 -404.91444 -0.003413211 -0.2998399 0.041713153 0.24788712 -404.91444 0 1875600 -404.91444 -404.91444 0.017104597 -0.001548021 -0.00086575837 0.05372757 -404.91444 0 1875700 -404.91444 -404.91444 0.0080056421 0.012594468 0.0074202896 0.0040021689 -404.91444 0 1875800 -404.91444 -404.91444 -0.00019088104 0.0039610123 0.0039550023 -0.0084886578 -404.91444 0 1875900 -404.91444 -404.91444 8.2309454e-05 -1.5466262e-05 0.00010153634 0.00016085828 -404.91444 0 1876000 -404.91444 -404.91444 -7.9256265e-06 -4.832729e-06 -8.7002934e-06 -1.0243857e-05 -404.91444 0 1876051 -404.91444 -404.91444 -1.4341293e-05 -1.7745625e-05 -1.6548127e-05 -8.7301257e-06 -404.91444 0 Loop time of 23.1622 on 1 procs for 1102 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.90951749 -404.91444097 -404.91444097 Force two-norm initial, final = 1.16818 2.20751e-08 Force max component initial, final = 1.07809 1.51493e-08 Final line search alpha, max atom move = 1 1.51493e-08 Iterations, force evaluations = 1102 2204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.029 | 20.029 | 20.029 | 0.0 | 86.47 Neigh | 1.07 | 1.07 | 1.07 | 0.0 | 4.62 Comm | 0.6941 | 0.6941 | 0.6941 | 0.0 | 3.00 Output | 0.00055599 | 0.00055599 | 0.00055599 | 0.0 | 0.00 Modify | 0.0025828 | 0.0025828 | 0.0025828 | 0.0 | 0.01 Other | | 1.366 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43416 ave 43416 max 43416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43416 Ave neighs/atom = 374.276 Neighbor list builds = 131 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 : 1876051 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1876051 -405.02764 -405.02764 -229.7493 120.0499 239.55799 -1048.8558 -405.02764 0 1876100 -405.03083 -405.03083 -31.366879 -71.801958 -9.1396384 -13.15904 -405.03083 0 1876200 -405.03105 -405.03105 13.499726 4.783996 7.620915 28.094266 -405.03105 0 1876300 -405.03105 -405.03105 -3.4929583 -4.5446508 -3.6964444 -2.2377796 -405.03105 0 1876400 -405.03105 -405.03105 -2.458778 -0.62071037 -0.5132395 -6.2423842 -405.03105 0 1876500 -405.03106 -405.03106 -0.41970786 -0.85290057 -1.4828747 1.0766516 -405.03106 0 1876600 -405.03106 -405.03106 -0.12077713 0.38375929 -0.15681156 -0.58927911 -405.03106 0 1876700 -405.03106 -405.03106 0.066862375 0.15523468 -0.0090075457 0.054359988 -405.03106 0 1876800 -405.03106 -405.03106 0.146666 0.17756827 0.31000177 -0.047572042 -405.03106 0 1876900 -405.03106 -405.03106 0.0029893958 -0.0023668534 0.0069545641 0.0043804767 -405.03106 0 1877000 -405.03106 -405.03106 0.00033359096 0.0010587233 -0.00058320002 0.00052524961 -405.03106 0 1877100 -405.03106 -405.03106 7.4762479e-05 0.00024165332 9.6401734e-05 -0.00011376762 -405.03106 0 1877200 -405.03106 -405.03106 -2.3633276e-08 -7.76259e-08 4.1972778e-08 -3.5246706e-08 -405.03106 0 1877254 -405.03106 -405.03106 -2.6982343e-09 -1.9896746e-09 4.4193695e-09 -1.0524398e-08 -405.03106 0 Loop time of 24.9802 on 1 procs for 1203 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.027636448 -405.031055395 -405.031055395 Force two-norm initial, final = 0.969082 1.78596e-11 Force max component initial, final = 0.895567 8.98789e-12 Final line search alpha, max atom move = 1 8.98789e-12 Iterations, force evaluations = 1203 2406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.803 | 21.803 | 21.803 | 0.0 | 87.28 Neigh | 0.88521 | 0.88521 | 0.88521 | 0.0 | 3.54 Comm | 0.48649 | 0.48649 | 0.48649 | 0.0 | 1.95 Output | 0.00060296 | 0.00060296 | 0.00060296 | 0.0 | 0.00 Modify | 0.0026844 | 0.0026844 | 0.0026844 | 0.0 | 0.01 Other | | 1.802 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43416 ave 43416 max 43416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43416 Ave neighs/atom = 374.276 Neighbor list builds = 106 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1877254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1877254 -405.1136 -405.1136 -162.26722 -41.990825 308.58425 -753.3951 -405.1136 0 1877300 -405.11525 -405.11525 -19.96647 -96.611796 2.6918391 34.020548 -405.11525 0 1877400 -405.1154 -405.1154 -0.51511414 -1.0155544 0.40987116 -0.93965917 -405.1154 0 1877500 -405.1154 -405.1154 -0.41874679 -0.39329509 1.5243468 -2.387292 -405.1154 0 1877600 -405.1154 -405.1154 -0.34230262 -1.1323249 -0.48514167 0.59055876 -405.1154 0 1877700 -405.1154 -405.1154 -0.0083494415 -0.03217413 0.045359889 -0.038234084 -405.1154 0 1877800 -405.1154 -405.1154 0.00095625069 -0.003321661 0.003294056 0.0028963571 -405.1154 0 1877900 -405.1154 -405.1154 0.00088015791 0.0032370599 -0.0018818869 0.0012853007 -405.1154 0 1878000 -405.1154 -405.1154 5.7758366e-08 1.4402448e-06 1.1252742e-06 -2.3922439e-06 -405.1154 0 1878100 -405.1154 -405.1154 -5.6188997e-09 -4.1246769e-11 2.6758948e-08 -4.35744e-08 -405.1154 0 1878200 -405.1154 -405.1154 -8.6812265e-09 -3.2468216e-09 -1.1542777e-08 -1.1254081e-08 -405.1154 0 1878233 -405.1154 -405.1154 -9.0293383e-10 3.7722931e-11 -7.9909204e-10 -1.9474324e-09 -405.1154 0 Loop time of 20.3389 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 = -405.113595193 -405.115402578 -405.115402578 Force two-norm initial, final = 0.727325 3.38878e-12 Force max component initial, final = 0.643165 1.66273e-12 Final line search alpha, max atom move = 1 1.66273e-12 Iterations, force evaluations = 979 1958 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.765 | 17.765 | 17.765 | 0.0 | 87.35 Neigh | 0.79581 | 0.79581 | 0.79581 | 0.0 | 3.91 Comm | 0.54412 | 0.54412 | 0.54412 | 0.0 | 2.68 Output | 0.00050187 | 0.00050187 | 0.00050187 | 0.0 | 0.00 Modify | 0.0022326 | 0.0022326 | 0.0022326 | 0.0 | 0.01 Other | | 1.231 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43416 ave 43416 max 43416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43416 Ave neighs/atom = 374.276 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 : 1878233 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1878233 -405.16193 -405.16193 -94.977439 -240.49863 368.63387 -413.06755 -405.16193 0 1878300 -405.16252 -405.16252 1.6891409 12.536982 6.5056295 -13.975189 -405.16252 0 1878400 -405.16254 -405.16254 0.31830013 2.7004588 0.27937098 -2.0249294 -405.16254 0 1878500 -405.16254 -405.16254 -8.6400824 -7.7738687 -12.667309 -5.4790697 -405.16254 0 1878600 -405.16254 -405.16254 0.47245722 1.1395561 0.18644081 0.091374735 -405.16254 0 1878700 -405.16254 -405.16254 -0.16960363 -0.34974712 -0.35043323 0.19136948 -405.16254 0 1878800 -405.16254 -405.16254 -0.012324503 -0.00057873868 -0.0019770919 -0.034417677 -405.16254 0 1878900 -405.16254 -405.16254 -0.0002721151 0.00023910395 0.00026737343 -0.0013228227 -405.16254 0 1879000 -405.16254 -405.16254 -6.792208e-07 5.2367018e-06 5.0602955e-07 -7.7803937e-06 -405.16254 0 1879100 -405.16254 -405.16254 5.6950873e-09 1.227064e-08 -3.0584668e-08 3.539929e-08 -405.16254 0 1879125 -405.16254 -405.16254 -1.3402533e-09 -2.5587291e-09 -1.357955e-10 -1.3262352e-09 -405.16254 0 Loop time of 18.3241 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 = -405.161932643 -405.162541665 -405.162541665 Force two-norm initial, final = 0.529026 3.88438e-12 Force max component initial, final = 0.352586 2.18417e-12 Final line search alpha, max atom move = 1 2.18417e-12 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.278 | 16.278 | 16.278 | 0.0 | 88.83 Neigh | 0.3671 | 0.3671 | 0.3671 | 0.0 | 2.00 Comm | 0.48123 | 0.48123 | 0.48123 | 0.0 | 2.63 Output | 0.00043654 | 0.00043654 | 0.00043654 | 0.0 | 0.00 Modify | 0.002023 | 0.002023 | 0.002023 | 0.0 | 0.01 Other | | 1.195 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43406 ave 43406 max 43406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43406 Ave neighs/atom = 374.19 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1879125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1879125 -405.17143 -405.17143 -24.53533 -396.3825 415.58606 -92.80955 -405.17143 0 1879200 -405.17155 -405.17155 0.19365424 -2.5517898 4.3032758 -1.1705232 -405.17155 0 1879300 -405.17155 -405.17155 1.5662079 1.3659584 3.2842444 0.048420831 -405.17155 0 1879400 -405.17155 -405.17155 -0.14262238 1.4720477 -1.7215001 -0.17841474 -405.17155 0 1879500 -405.17156 -405.17156 -0.0046118767 0.15451782 -0.30050019 0.13214674 -405.17156 0 1879592 -405.17156 -405.17156 -0.025617067 -0.076067816 0.070141174 -0.070924558 -405.17156 0 Loop time of 9.57302 on 1 procs for 467 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.171434472 -405.171555042 -405.171555042 Force two-norm initial, final = 0.49768 0.000119659 Force max component initial, final = 0.35471 6.4938e-05 Final line search alpha, max atom move = 1 6.4938e-05 Iterations, force evaluations = 467 934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6511 | 8.6511 | 8.6511 | 0.0 | 90.37 Neigh | 0.18698 | 0.18698 | 0.18698 | 0.0 | 1.95 Comm | 0.18674 | 0.18674 | 0.18674 | 0.0 | 1.95 Output | 0.00019813 | 0.00019813 | 0.00019813 | 0.0 | 0.00 Modify | 0.021492 | 0.021492 | 0.021492 | 0.0 | 0.22 Other | | 0.5265 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43403 ave 43403 max 43403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43403 Ave neighs/atom = 374.164 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1879592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1879592 -405.1461 -405.1461 51.714224 -507.75455 444.34163 218.5556 -405.1461 0 1879600 -405.14633 -405.14633 16.028442 1.6847523 31.81641 14.584163 -405.14633 0 1879700 -405.14639 -405.14639 -0.70339829 -1.9699066 -0.67393714 0.53364886 -405.14639 0 1879800 -405.14639 -405.14639 0.18426938 0.71636367 0.52179623 -0.68535177 -405.14639 0 1879900 -405.14639 -405.14639 -0.19648456 -0.22510751 -0.14427566 -0.22007052 -405.14639 0 1880000 -405.14639 -405.14639 -0.21916554 -0.08635993 -0.21500112 -0.35613557 -405.14639 0 1880100 -405.14639 -405.14639 -0.019326125 -0.0040741669 -0.035985767 -0.017918439 -405.14639 0 1880200 -405.14639 -405.14639 0.0053167856 0.012025275 -0.0022084904 0.0061335717 -405.14639 0 1880300 -405.14639 -405.14639 0.00017128556 0.0023500934 -0.0022336048 0.00039736816 -405.14639 0 1880400 -405.14639 -405.14639 5.9156284e-08 7.0869103e-08 6.5325882e-08 4.1273866e-08 -405.14639 0 1880500 -405.14639 -405.14639 2.3569189e-08 1.3633334e-08 1.794927e-08 3.9124964e-08 -405.14639 0 1880600 -405.14639 -405.14639 -6.4980078e-09 -1.030539e-08 -3.026211e-09 -6.1624222e-09 -405.14639 0 1880700 -405.14639 -405.14639 1.6345199e-09 7.1682903e-09 1.0948178e-08 -1.3212909e-08 -405.14639 0 1880754 -405.14639 -405.14639 -1.7736434e-08 -1.4042311e-08 -3.317616e-08 -5.9908317e-09 -405.14639 0 Loop time of 23.5252 on 1 procs for 1162 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.14609904 -405.146394157 -405.146394157 Force two-norm initial, final = 0.609482 3.13208e-11 Force max component initial, final = 0.433369 2.831e-11 Final line search alpha, max atom move = 1 2.831e-11 Iterations, force evaluations = 1162 2324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.412 | 21.412 | 21.412 | 0.0 | 91.02 Neigh | 0.19162 | 0.19162 | 0.19162 | 0.0 | 0.81 Comm | 0.52491 | 0.52491 | 0.52491 | 0.0 | 2.23 Output | 0.00058866 | 0.00058866 | 0.00058866 | 0.0 | 0.00 Modify | 0.0026228 | 0.0026228 | 0.0026228 | 0.0 | 0.01 Other | | 1.393 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43384 ave 43384 max 43384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43384 Ave neighs/atom = 374 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 : 1880754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1880754 -405.09349 -405.09349 109.39842 -604.78609 451.22206 481.75928 -405.09349 0 1880800 -405.09433 -405.09433 -15.796849 -81.020444 58.833831 -25.203933 -405.09433 0 1880900 -405.09439 -405.09439 1.3842415 -3.2171806 6.2777664 1.0921386 -405.09439 0 1881000 -405.09439 -405.09439 1.0447084 2.802441 1.2196259 -0.88794164 -405.09439 0 1881100 -405.09439 -405.09439 0.15498549 0.55654457 0.15254407 -0.24413218 -405.09439 0 1881200 -405.09439 -405.09439 -0.22273159 -0.80586874 -0.37301624 0.51069021 -405.09439 0 1881300 -405.09439 -405.09439 0.15573467 0.20140628 0.15184355 0.1139542 -405.09439 0 1881400 -405.09439 -405.09439 0.0043954879 0.0017466959 0.0072645118 0.0041752559 -405.09439 0 1881500 -405.09439 -405.09439 0.0024684142 0.0026422643 0.0025814142 0.0021815641 -405.09439 0 1881600 -405.09439 -405.09439 7.4882603e-09 2.2948063e-08 1.0132426e-09 -1.4965242e-09 -405.09439 0 1881678 -405.09439 -405.09439 2.1401507e-10 1.1841686e-09 -1.4754644e-09 9.3334105e-10 -405.09439 0 Loop time of 19.0588 on 1 procs for 924 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.093487483 -405.094390426 -405.094390426 Force two-norm initial, final = 0.776427 5.37596e-12 Force max component initial, final = 0.516206 1.35758e-12 Final line search alpha, max atom move = 1 1.35758e-12 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.677 | 16.677 | 16.677 | 0.0 | 87.50 Neigh | 0.79275 | 0.79275 | 0.79275 | 0.0 | 4.16 Comm | 0.53948 | 0.53948 | 0.53948 | 0.0 | 2.83 Output | 0.00041509 | 0.00041509 | 0.00041509 | 0.0 | 0.00 Modify | 0.0020118 | 0.0020118 | 0.0020118 | 0.0 | 0.01 Other | | 1.047 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 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 : 1881678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1881678 -405.0232 -405.0232 129.09602 -681.07878 444.87451 623.49232 -405.0232 0 1881700 -405.02444 -405.02444 47.573729 62.457379 83.885681 -3.6218745 -405.02444 0 1881800 -405.02459 -405.02459 20.929154 21.135391 27.277525 14.374547 -405.02459 0 1881900 -405.0246 -405.0246 -0.68497309 -0.12799421 -1.2717258 -0.6551993 -405.0246 0 1882000 -405.0246 -405.0246 0.23889258 0.32857965 0.485992 -0.097893904 -405.0246 0 1882100 -405.0246 -405.0246 0.24171993 0.29277567 0.20919641 0.2231877 -405.0246 0 1882200 -405.0246 -405.0246 0.043087539 0.065476659 0.053692517 0.010093441 -405.0246 0 1882300 -405.0246 -405.0246 0.017733407 -0.015417482 0.050589242 0.01802846 -405.0246 0 1882355 -405.0246 -405.0246 -0.046738545 -0.028857656 -0.018417281 -0.092940698 -405.0246 0 Loop time of 14.1038 on 1 procs for 677 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.023195126 -405.024602651 -405.024602651 Force two-norm initial, final = 0.893875 0.000109262 Force max component initial, final = 0.581442 7.93348e-05 Final line search alpha, max atom move = 1 7.93348e-05 Iterations, force evaluations = 677 1354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.248 | 12.248 | 12.248 | 0.0 | 86.84 Neigh | 0.50586 | 0.50586 | 0.50586 | 0.0 | 3.59 Comm | 0.4628 | 0.4628 | 0.4628 | 0.0 | 3.28 Output | 0.00034523 | 0.00034523 | 0.00034523 | 0.0 | 0.00 Modify | 0.0015502 | 0.0015502 | 0.0015502 | 0.0 | 0.01 Other | | 0.8855 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43398 ave 43398 max 43398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43398 Ave neighs/atom = 374.121 Neighbor list builds = 70 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1882355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1882355 -405.09506 -405.09506 -136.3483 15.684428 209.5935 -634.32282 -405.09506 0 1882400 -405.09622 -405.09622 -20.096904 -39.618048 -22.524476 1.8518107 -405.09622 0 1882500 -405.09635 -405.09635 -2.5961531 2.4621568 -4.976522 -5.2740942 -405.09635 0 1882600 -405.09635 -405.09635 0.12749046 -1.1042855 2.4865012 -0.9997443 -405.09635 0 1882700 -405.09635 -405.09635 -0.34090935 0.10673503 -0.91594286 -0.21352021 -405.09635 0 1882800 -405.09635 -405.09635 -0.052377848 -0.33193912 -0.25607723 0.43088281 -405.09635 0 1882900 -405.09635 -405.09635 0.052765917 -0.049031757 0.047242247 0.16008726 -405.09635 0 1883000 -405.09635 -405.09635 0.015466106 0.054662404 0.04660941 -0.054873495 -405.09635 0 1883100 -405.09635 -405.09635 0.011528239 0.018587181 -0.0069836408 0.022981177 -405.09635 0 1883200 -405.09635 -405.09635 -1.6086506e-06 1.5344868e-05 -2.1258891e-05 1.0880711e-06 -405.09635 0 1883300 -405.09635 -405.09635 -4.2275863e-08 -1.7559383e-07 -1.5163653e-07 2.0040278e-07 -405.09635 0 1883389 -405.09635 -405.09635 -3.2466875e-09 -1.2024592e-08 3.3623611e-09 -1.0778311e-09 -405.09635 0 Loop time of 21.2847 on 1 procs for 1034 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.095064002 -405.09634864 -405.09634864 Force two-norm initial, final = 0.598018 1.1335e-11 Force max component initial, final = 0.541584 1.02655e-11 Final line search alpha, max atom move = 1 1.02655e-11 Iterations, force evaluations = 1034 2068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.633 | 18.633 | 18.633 | 0.0 | 87.54 Neigh | 0.63837 | 0.63837 | 0.63837 | 0.0 | 3.00 Comm | 0.64736 | 0.64736 | 0.64736 | 0.0 | 3.04 Output | 0.00048041 | 0.00048041 | 0.00048041 | 0.0 | 0.00 Modify | 0.0022883 | 0.0022883 | 0.0022883 | 0.0 | 0.01 Other | | 1.364 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43390 ave 43390 max 43390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43390 Ave neighs/atom = 374.052 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 : 1883389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1883389 -405.02389 -405.02389 132.92897 -686.26258 454.45444 630.59504 -405.02389 0 1883400 -405.02501 -405.02501 0.43880734 24.254361 -35.57902 12.641081 -405.02501 0 1883500 -405.02531 -405.02531 -2.9214719 17.036067 -7.5135424 -18.286941 -405.02531 0 1883600 -405.02532 -405.02532 -0.89295746 -1.4616567 0.23659077 -1.4538065 -405.02532 0 1883700 -405.02532 -405.02532 -0.5919145 -0.50670703 -0.96276991 -0.30626654 -405.02532 0 1883800 -405.02532 -405.02532 -0.036484657 -0.056803946 -0.10600915 0.053359127 -405.02532 0 1883900 -405.02532 -405.02532 -0.0053635221 0.00099234084 0.018113925 -0.035196832 -405.02532 0 1883917 -405.02532 -405.02532 -0.10142208 -0.07081195 -0.10931249 -0.1241418 -405.02532 0 Loop time of 10.9785 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 = -405.023892501 -405.025318214 -405.025318214 Force two-norm initial, final = 0.904147 0.000155804 Force max component initial, final = 0.585865 0.000105968 Final line search alpha, max atom move = 1 0.000105968 Iterations, force evaluations = 528 1056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5788 | 9.5788 | 9.5788 | 0.0 | 87.25 Neigh | 0.45342 | 0.45342 | 0.45342 | 0.0 | 4.13 Comm | 0.31379 | 0.31379 | 0.31379 | 0.0 | 2.86 Output | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.00 Modify | 0.0012052 | 0.0012052 | 0.0012052 | 0.0 | 0.01 Other | | 0.631 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 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 : 1883917 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1883917 -404.95111 -404.95111 137.52497 -644.25527 394.25354 662.57664 -404.95111 0 1884000 -404.95251 -404.95251 2.3761206 1.3093701 9.7047868 -3.8857952 -404.95251 0 1884100 -404.95254 -404.95254 -0.46889937 -5.5168513 3.2730895 0.83706371 -404.95254 0 1884200 -404.95254 -404.95254 2.5491757 5.0423744 1.4098205 1.1953321 -404.95254 0 1884300 -404.95254 -404.95254 0.36094358 0.17389484 0.38288905 0.52604684 -404.95254 0 1884400 -404.95254 -404.95254 0.13280566 -0.088445887 0.097636572 0.38922631 -404.95254 0 1884500 -404.95254 -404.95254 0.13826483 -0.036791469 0.23057617 0.22100978 -404.95254 0 1884526 -404.95254 -404.95254 0.055879475 0.088725022 0.059388014 0.019525388 -404.95254 0 Loop time of 13.1697 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 = -404.951106553 -404.952537035 -404.952537035 Force two-norm initial, final = 0.878176 0.000134966 Force max component initial, final = 0.565706 7.57854e-05 Final line search alpha, max atom move = 1 7.57854e-05 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.187 | 11.187 | 11.187 | 0.0 | 84.95 Neigh | 0.98422 | 0.98422 | 0.98422 | 0.0 | 7.47 Comm | 0.30199 | 0.30199 | 0.30199 | 0.0 | 2.29 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.00 Modify | 0.042165 | 0.042165 | 0.042165 | 0.0 | 0.32 Other | | 0.6536 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43386 ave 43386 max 43386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43386 Ave neighs/atom = 374.017 Neighbor list builds = 112 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1884526 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1884526 -404.88439 -404.88439 136.38845 -552.23237 334.75999 626.63772 -404.88439 0 1884600 -404.88557 -404.88557 -7.2292493 -18.559388 -20.719887 17.591527 -404.88557 0 1884700 -404.8856 -404.8856 2.1527823 -3.9300225 7.0384076 3.3499619 -404.8856 0 1884800 -404.8856 -404.8856 -1.7608359 -3.7659478 0.25753152 -1.7740915 -404.8856 0 1884900 -404.8856 -404.8856 0.015588756 0.053474112 -0.19029341 0.18358557 -404.8856 0 1885000 -404.8856 -404.8856 0.041348831 0.017515539 0.028743118 0.077787836 -404.8856 0 1885017 -404.8856 -404.8856 -0.010093496 0.0027318947 0.050941075 -0.083953456 -404.8856 0 Loop time of 10.3354 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 = -404.884389826 -404.88559671 -404.88559671 Force two-norm initial, final = 0.787623 8.56493e-05 Force max component initial, final = 0.53508 7.16801e-05 Final line search alpha, max atom move = 1 7.16801e-05 Iterations, force evaluations = 491 982 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8893 | 8.8893 | 8.8893 | 0.0 | 86.01 Neigh | 0.47838 | 0.47838 | 0.47838 | 0.0 | 4.63 Comm | 0.23327 | 0.23327 | 0.23327 | 0.0 | 2.26 Output | 0.00024319 | 0.00024319 | 0.00024319 | 0.0 | 0.00 Modify | 0.021588 | 0.021588 | 0.021588 | 0.0 | 0.21 Other | | 0.7127 | | | 6.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43374 ave 43374 max 43374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43374 Ave neighs/atom = 373.914 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 : 1885017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1885017 -404.82942 -404.82942 111.36906 -434.53275 244.9583 523.68164 -404.82942 0 1885100 -404.83022 -404.83022 -5.002376 -20.579359 -1.8205038 7.3927351 -404.83022 0 1885200 -404.83024 -404.83024 -4.345478 -7.0118463 -4.3770123 -1.6475752 -404.83024 0 1885300 -404.83024 -404.83024 0.59434377 -0.43080904 0.9214067 1.2924336 -404.83024 0 1885400 -404.83024 -404.83024 -0.33138907 1.5101513 1.1928106 -3.6971292 -404.83024 0 1885500 -404.83024 -404.83024 0.051107733 -1.1497151 0.52662678 0.77641151 -404.83024 0 1885600 -404.83024 -404.83024 0.004141319 0.0046613787 0.026222677 -0.018460099 -404.83024 0 1885700 -404.83024 -404.83024 0.0058726115 -0.0031478724 0.00013954245 0.020626165 -404.83024 0 1885800 -404.83024 -404.83024 -0.0045985209 -0.00064654038 -0.011747204 -0.0014018189 -404.83024 0 1885900 -404.83024 -404.83024 -0.0006970903 -0.0051818148 -0.004479886 0.0075704298 -404.83024 0 1886000 -404.83024 -404.83024 2.0090852e-07 6.1539915e-07 -1.0657244e-07 9.3898849e-08 -404.83024 0 1886089 -404.83024 -404.83024 -1.3144342e-08 -1.2254811e-08 -1.3898455e-08 -1.3279761e-08 -404.83024 0 Loop time of 22.2021 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 = -404.829417903 -404.83023669 -404.83023669 Force two-norm initial, final = 0.633911 2.29973e-11 Force max component initial, final = 0.447215 1.18688e-11 Final line search alpha, max atom move = 1 1.18688e-11 Iterations, force evaluations = 1072 2144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.46 | 19.46 | 19.46 | 0.0 | 87.65 Neigh | 0.74651 | 0.74651 | 0.74651 | 0.0 | 3.36 Comm | 0.5697 | 0.5697 | 0.5697 | 0.0 | 2.57 Output | 0.00049138 | 0.00049138 | 0.00049138 | 0.0 | 0.00 Modify | 0.022851 | 0.022851 | 0.022851 | 0.0 | 0.10 Other | | 1.402 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 84 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1886089 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1886089 -404.79015 -404.79015 78.341826 -301.78244 172.67728 364.13064 -404.79015 0 1886100 -404.79047 -404.79047 12.783186 19.887585 15.62629 2.835684 -404.79047 0 1886200 -404.79056 -404.79056 6.9089585 8.7262939 5.2461562 6.7544253 -404.79056 0 1886300 -404.79056 -404.79056 -1.1521819 -1.0915591 -3.1272852 0.76229866 -404.79056 0 1886400 -404.79056 -404.79056 1.3440212 1.4937758 3.1114273 -0.57313938 -404.79056 0 1886500 -404.79056 -404.79056 -0.058184491 -0.31939279 0.089524849 0.055314466 -404.79056 0 1886600 -404.79056 -404.79056 0.066933301 0.053588803 0.12730981 0.019901288 -404.79056 0 1886700 -404.79056 -404.79056 -0.043135161 -0.047996196 -0.02338536 -0.058023925 -404.79056 0 1886800 -404.79056 -404.79056 0.0047171146 -0.068249479 0.12428418 -0.041883362 -404.79056 0 1886858 -404.79056 -404.79056 -0.00029493305 0.00099542883 -0.0024010701 0.00052084213 -404.79056 0 Loop time of 15.6279 on 1 procs for 769 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.790152783 -404.790561748 -404.790561748 Force two-norm initial, final = 0.441866 9.66012e-06 Force max component initial, final = 0.31099 2.17366e-06 Final line search alpha, max atom move = 1 2.17366e-06 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.01 | 14.01 | 14.01 | 0.0 | 89.65 Neigh | 0.29855 | 0.29855 | 0.29855 | 0.0 | 1.91 Comm | 0.43313 | 0.43313 | 0.43313 | 0.0 | 2.77 Output | 0.00040746 | 0.00040746 | 0.00040746 | 0.0 | 0.00 Modify | 0.0017076 | 0.0017076 | 0.0017076 | 0.0 | 0.01 Other | | 0.884 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43390 ave 43390 max 43390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43390 Ave neighs/atom = 374.052 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 : 1886858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1886858 -404.7691 -404.7691 52.527536 -143.67569 91.838747 209.41955 -404.7691 0 1886900 -404.76922 -404.76922 -1.0156628 3.0973208 0.90542541 -7.0497347 -404.76922 0 1887000 -404.76922 -404.76922 -1.5521904 -5.0172451 -1.8338354 2.1945094 -404.76922 0 1887100 -404.76922 -404.76922 -0.020056321 -0.29462297 -1.1729824 1.4074365 -404.76922 0 1887200 -404.76922 -404.76922 0.10955513 0.15209432 -0.35023468 0.52680576 -404.76922 0 1887300 -404.76922 -404.76922 -0.10417165 0.20195886 -0.12780249 -0.3866713 -404.76922 0 1887400 -404.76922 -404.76922 -0.075781849 0.027647814 -0.13591323 -0.11908013 -404.76922 0 1887500 -404.76922 -404.76922 0.035957402 0.0064260383 0.081032293 0.020413875 -404.76922 0 1887600 -404.76922 -404.76922 -0.05570342 -0.02421252 -0.043695836 -0.099201905 -404.76922 0 1887700 -404.76922 -404.76922 0.0058590453 0.010082471 0.020135072 -0.012640407 -404.76922 0 1887800 -404.76922 -404.76922 5.7341187e-05 -0.0003955748 -0.00012802554 0.0006956239 -404.76922 0 1887900 -404.76922 -404.76922 -6.6819932e-05 -7.1764865e-05 -9.658616e-05 -3.2108773e-05 -404.76922 0 1888000 -404.76922 -404.76922 -5.368212e-08 -4.2470319e-09 -1.2412291e-07 -3.267642e-08 -404.76922 0 1888012 -404.76922 -404.76922 -4.1343681e-09 1.7062974e-08 -1.6383034e-08 -1.3083045e-08 -404.76922 0 Loop time of 23.1632 on 1 procs for 1154 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.769099709 -404.769224132 -404.769224132 Force two-norm initial, final = 0.237198 4.09133e-11 Force max component initial, final = 0.178869 1.45753e-11 Final line search alpha, max atom move = 1 1.45753e-11 Iterations, force evaluations = 1154 2308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.849 | 20.849 | 20.849 | 0.0 | 90.01 Neigh | 0.1763 | 0.1763 | 0.1763 | 0.0 | 0.76 Comm | 0.62944 | 0.62944 | 0.62944 | 0.0 | 2.72 Output | 0.00056601 | 0.00056601 | 0.00056601 | 0.0 | 0.00 Modify | 0.02301 | 0.02301 | 0.02301 | 0.0 | 0.10 Other | | 1.485 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43422 ave 43422 max 43422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43422 Ave neighs/atom = 374.328 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 : 1888012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1888012 -404.76763 -404.76763 2.3362257 -0.20237818 -5.4643508 12.675406 -404.76763 0 1888100 -404.76764 -404.76764 1.9563851 1.6486944 7.0146053 -2.7941443 -404.76764 0 1888200 -404.76764 -404.76764 -0.17492925 1.481019 -0.82190445 -1.1839023 -404.76764 0 1888300 -404.76764 -404.76764 -0.1354369 -0.73346256 0.25467574 0.072476116 -404.76764 0 1888400 -404.76764 -404.76764 -0.50614126 -0.1684259 -0.48608951 -0.86390838 -404.76764 0 1888500 -404.76764 -404.76764 -0.002203964 0.017399594 -0.017602327 -0.0064091583 -404.76764 0 1888600 -404.76764 -404.76764 0.0011234073 0.0066799934 -0.0027071513 -0.00060262034 -404.76764 0 1888700 -404.76764 -404.76764 -4.6324951e-05 0.00010514607 -0.00018955404 -5.4566873e-05 -404.76764 0 1888728 -404.76764 -404.76764 1.7213248e-05 -0.0001237152 -5.539741e-05 0.00023075235 -404.76764 0 Loop time of 14.377 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 = -404.767631903 -404.767642162 -404.767642162 Force two-norm initial, final = 0.0190519 3.29752e-07 Force max component initial, final = 0.0108267 1.97098e-07 Final line search alpha, max atom move = 1 1.97098e-07 Iterations, force evaluations = 716 1432 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.817 | 12.817 | 12.817 | 0.0 | 89.15 Neigh | 0.068219 | 0.068219 | 0.068219 | 0.0 | 0.47 Comm | 0.35216 | 0.35216 | 0.35216 | 0.0 | 2.45 Output | 0.00032306 | 0.00032306 | 0.00032306 | 0.0 | 0.00 Modify | 0.0016239 | 0.0016239 | 0.0016239 | 0.0 | 0.01 Other | | 1.138 | | | 7.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43450 ave 43450 max 43450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43450 Ave neighs/atom = 374.569 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 : 1888728 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1888728 -404.78605 -404.78605 -39.615744 141.78202 -86.104269 -174.52498 -404.78605 0 1888800 -404.78615 -404.78615 -0.60161181 -7.3351015 9.7454803 -4.2152142 -404.78615 0 1888900 -404.78615 -404.78615 0.22507609 -2.0613108 -1.3636921 4.1002312 -404.78615 0 1889000 -404.78615 -404.78615 0.21612762 -0.26490762 0.64507985 0.26821063 -404.78615 0 1889100 -404.78615 -404.78615 0.17525661 0.1289251 0.15107572 0.245769 -404.78615 0 1889200 -404.78615 -404.78615 0.065369732 0.1287793 0.10804154 -0.040711643 -404.78615 0 1889300 -404.78615 -404.78615 -0.12561485 -0.054846134 -0.18473158 -0.13726685 -404.78615 0 1889400 -404.78615 -404.78615 -0.010892586 -0.0202597 -0.020290722 0.0078726627 -404.78615 0 1889500 -404.78615 -404.78615 0.045137477 0.067735636 0.020399599 0.047277195 -404.78615 0 1889600 -404.78615 -404.78615 -3.6190049e-08 2.0166055e-07 -3.9796149e-07 8.7730785e-08 -404.78615 0 1889700 -404.78615 -404.78615 -9.9647015e-08 -7.8265002e-08 -1.6754123e-07 -5.3134812e-08 -404.78615 0 1889800 -404.78615 -404.78615 5.768487e-10 6.3428931e-09 1.8909518e-08 -2.3521865e-08 -404.78615 0 1889853 -404.78615 -404.78615 8.7207268e-09 1.1034439e-08 9.2352494e-09 5.8924923e-09 -404.78615 0 Loop time of 22.7377 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 = -404.786053393 -404.786154657 -404.786154657 Force two-norm initial, final = 0.211791 1.4038e-11 Force max component initial, final = 0.149072 9.42427e-12 Final line search alpha, max atom move = 1 9.42427e-12 Iterations, force evaluations = 1125 2250 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.412 | 20.412 | 20.412 | 0.0 | 89.77 Neigh | 0.28943 | 0.28943 | 0.28943 | 0.0 | 1.27 Comm | 0.50345 | 0.50345 | 0.50345 | 0.0 | 2.21 Output | 0.00054955 | 0.00054955 | 0.00054955 | 0.0 | 0.00 Modify | 0.002466 | 0.002466 | 0.002466 | 0.0 | 0.01 Other | | 1.529 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43432 ave 43432 max 43432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43432 Ave neighs/atom = 374.414 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 : 1889853 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1889853 -404.82299 -404.82299 -81.178353 267.37144 -164.04102 -346.86548 -404.82299 0 1889900 -404.82335 -404.82335 -8.67778 10.815201 -4.7028878 -32.145654 -404.82335 0 1890000 -404.82337 -404.82337 -3.6705106 -2.7783251 -1.9259103 -6.3072965 -404.82337 0 1890100 -404.82337 -404.82337 1.8181214 0.30367372 1.8989047 3.2517859 -404.82337 0 1890200 -404.82337 -404.82337 0.90165694 0.21039562 2.0252765 0.46929875 -404.82337 0 1890300 -404.82337 -404.82337 -0.059964806 0.12526033 -0.20733579 -0.097818961 -404.82337 0 1890400 -404.82337 -404.82337 -0.0087482716 -0.0015107987 0.0016476302 -0.026381646 -404.82337 0 1890474 -404.82337 -404.82337 0.0023760182 0.0032443647 0.0044005465 -0.0005168567 -404.82337 0 Loop time of 13.1073 on 1 procs for 621 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.822992747 -404.823371579 -404.823371579 Force two-norm initial, final = 0.411018 5.70836e-06 Force max component initial, final = 0.296269 3.75868e-06 Final line search alpha, max atom move = 1 3.75868e-06 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.354 | 11.354 | 11.354 | 0.0 | 86.62 Neigh | 0.66768 | 0.66768 | 0.66768 | 0.0 | 5.09 Comm | 0.26229 | 0.26229 | 0.26229 | 0.0 | 2.00 Output | 0.00026774 | 0.00026774 | 0.00026774 | 0.0 | 0.00 Modify | 0.0013912 | 0.0013912 | 0.0013912 | 0.0 | 0.01 Other | | 0.8219 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43464 ave 43464 max 43464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43464 Ave neighs/atom = 374.69 Neighbor list builds = 80 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1890474 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1890474 -404.87601 -404.87601 -114.51241 395.01829 -235.10028 -503.45523 -404.87601 0 1890500 -404.87667 -404.87667 -31.707587 -54.020129 -46.734587 5.6319558 -404.87667 0 1890600 -404.87677 -404.87677 7.7278707 9.9399142 13.628333 -0.38463534 -404.87677 0 1890700 -404.87678 -404.87678 1.8514026 2.0906234 3.5469495 -0.083365212 -404.87678 0 1890800 -404.87678 -404.87678 -0.40769277 0.15423417 0.034492406 -1.4118049 -404.87678 0 1890900 -404.87678 -404.87678 -0.69334348 -0.18027915 -1.0761321 -0.82361915 -404.87678 0 1891000 -404.87678 -404.87678 0.0076033715 0.0025335195 -0.033167266 0.053443861 -404.87678 0 1891100 -404.87678 -404.87678 -0.012445761 -0.0035107626 -0.013931987 -0.019894533 -404.87678 0 1891200 -404.87678 -404.87678 0.0087761042 0.0073476531 0.0066780795 0.01230258 -404.87678 0 1891300 -404.87678 -404.87678 2.2215759e-07 5.3184941e-06 -5.2682187e-06 6.1619738e-07 -404.87678 0 1891383 -404.87678 -404.87678 -9.4893089e-09 -1.4243097e-08 -8.4596163e-09 -5.765213e-09 -404.87678 0 Loop time of 19.593 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 = -404.876005484 -404.876777762 -404.876777762 Force two-norm initial, final = 0.598037 1.85227e-11 Force max component initial, final = 0.429988 1.21613e-11 Final line search alpha, max atom move = 1 1.21613e-11 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.657 | 16.657 | 16.657 | 0.0 | 85.01 Neigh | 1.2659 | 1.2659 | 1.2659 | 0.0 | 6.46 Comm | 0.43276 | 0.43276 | 0.43276 | 0.0 | 2.21 Output | 0.0004437 | 0.0004437 | 0.0004437 | 0.0 | 0.00 Modify | 0.0020502 | 0.0020502 | 0.0020502 | 0.0 | 0.01 Other | | 1.235 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43460 ave 43460 max 43460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43460 Ave neighs/atom = 374.655 Neighbor list builds = 153 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 : 1891383 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1891383 -404.94118 -404.94118 -115.30349 542.66196 -318.93027 -569.64217 -404.94118 0 1891400 -404.94214 -404.94214 -10.491767 65.210343 -59.466324 -37.219319 -404.94214 0 1891500 -404.94229 -404.94229 -2.2938033 5.1646348 -2.4443609 -9.6016839 -404.94229 0 1891600 -404.94229 -404.94229 -0.68496389 -3.0732793 -0.69219788 1.7105855 -404.94229 0 1891700 -404.94229 -404.94229 0.03948351 -0.2250932 0.14448141 0.19906231 -404.94229 0 1891800 -404.94229 -404.94229 -0.30469016 -0.28505007 -0.34457413 -0.28444627 -404.94229 0 1891900 -404.94229 -404.94229 -0.035112721 0.11771458 -0.072081438 -0.1509713 -404.94229 0 1892000 -404.94229 -404.94229 -0.043504572 -0.037786652 -0.070588662 -0.022138402 -404.94229 0 1892100 -404.94229 -404.94229 0.0063730781 0.0066815095 0.0063926894 0.0060450353 -404.94229 0 1892200 -404.94229 -404.94229 -8.7812035e-08 5.1061295e-07 -7.2020522e-08 -7.0202853e-07 -404.94229 0 1892275 -404.94229 -404.94229 -7.5101837e-09 3.8376367e-09 -8.3579725e-09 -1.8010215e-08 -404.94229 0 Loop time of 18.6953 on 1 procs for 892 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.941184137 -404.942294755 -404.942294755 Force two-norm initial, final = 0.743451 2.31634e-11 Force max component initial, final = 0.48647 1.53821e-11 Final line search alpha, max atom move = 1 1.53821e-11 Iterations, force evaluations = 892 1784 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.169 | 16.169 | 16.169 | 0.0 | 86.48 Neigh | 0.77998 | 0.77998 | 0.77998 | 0.0 | 4.17 Comm | 0.38816 | 0.38816 | 0.38816 | 0.0 | 2.08 Output | 0.00047469 | 0.00047469 | 0.00047469 | 0.0 | 0.00 Modify | 0.0020478 | 0.0020478 | 0.0020478 | 0.0 | 0.01 Other | | 1.356 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43496 ave 43496 max 43496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43496 Ave neighs/atom = 374.966 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 : 1892275 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1892275 -405.01287 -405.01287 -151.29606 596.9192 -385.0065 -665.80089 -405.01287 0 1892300 -405.01416 -405.01416 10.467023 0.34274855 28.868052 2.1902681 -405.01416 0 1892400 -405.01429 -405.01429 9.0806517 5.6906073 15.930947 5.6204013 -405.01429 0 1892500 -405.01429 -405.01429 1.5619147 1.8121285 1.9293407 0.94427477 -405.01429 0 1892600 -405.01429 -405.01429 -0.15846847 -0.0047008905 -0.31617795 -0.15452657 -405.01429 0 1892700 -405.01429 -405.01429 -0.099646751 -0.19503027 -0.13983805 0.035928067 -405.01429 0 1892800 -405.01429 -405.01429 -0.0011095494 -0.0011837026 -0.00080435801 -0.0013405876 -405.01429 0 1892900 -405.01429 -405.01429 8.4785221e-05 0.00010426489 -3.5502324e-05 0.00018559309 -405.01429 0 1893000 -405.01429 -405.01429 -8.8466654e-07 -3.39647e-06 1.1879141e-06 -4.4544368e-07 -405.01429 0 1893100 -405.01429 -405.01429 -2.2261185e-09 1.6190663e-10 -4.5595489e-09 -2.2807133e-09 -405.01429 0 1893118 -405.01429 -405.01429 3.8444849e-08 5.3151817e-08 -1.6363179e-09 6.3819048e-08 -405.01429 0 Loop time of 17.4942 on 1 procs for 843 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.012873928 -405.014289108 -405.014289108 Force two-norm initial, final = 0.850861 7.15774e-11 Force max component initial, final = 0.568534 5.45015e-11 Final line search alpha, max atom move = 1 5.45015e-11 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.339 | 15.339 | 15.339 | 0.0 | 87.68 Neigh | 0.47253 | 0.47253 | 0.47253 | 0.0 | 2.70 Comm | 0.54846 | 0.54846 | 0.54846 | 0.0 | 3.14 Output | 0.00043297 | 0.00043297 | 0.00043297 | 0.0 | 0.00 Modify | 0.00195 | 0.00195 | 0.00195 | 0.0 | 0.01 Other | | 1.132 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43508 ave 43508 max 43508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43508 Ave neighs/atom = 375.069 Neighbor list builds = 72 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1893118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1893118 -405.08405 -405.08405 -127.73597 670.99134 -430.45281 -623.74646 -405.08405 0 1893200 -405.0854 -405.0854 -8.8791058 -17.533764 -44.61302 35.509466 -405.0854 0 1893300 -405.08543 -405.08543 0.11007646 1.1085974 -3.2412546 2.4628866 -405.08543 0 1893400 -405.08543 -405.08543 0.23871858 -0.25923679 -0.18688356 1.1622761 -405.08543 0 1893500 -405.08543 -405.08543 -0.84659388 -1.1795416 -1.5373321 0.17709207 -405.08543 0 1893600 -405.08543 -405.08543 0.034170078 0.10552184 0.088823379 -0.091834984 -405.08543 0 1893700 -405.08543 -405.08543 -0.020489514 -0.2348406 0.033483598 0.13988846 -405.08543 0 1893800 -405.08543 -405.08543 -0.021864879 -0.025922721 -0.02610663 -0.013565286 -405.08543 0 1893900 -405.08543 -405.08543 0.00015143119 0.00045774139 -0.00012837449 0.00012492669 -405.08543 0 1893957 -405.08543 -405.08543 1.7358903e-06 -1.0533697e-05 1.3626732e-05 2.114636e-06 -405.08543 0 Loop time of 17.5494 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 = -405.08404894 -405.085430984 -405.085430984 Force two-norm initial, final = 0.882307 1.49025e-08 Force max component initial, final = 0.572897 1.16361e-08 Final line search alpha, max atom move = 1 1.16361e-08 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.329 | 15.329 | 15.329 | 0.0 | 87.35 Neigh | 0.79484 | 0.79484 | 0.79484 | 0.0 | 4.53 Comm | 0.41858 | 0.41858 | 0.41858 | 0.0 | 2.39 Output | 0.0003736 | 0.0003736 | 0.0003736 | 0.0 | 0.00 Modify | 0.0018916 | 0.0018916 | 0.0018916 | 0.0 | 0.01 Other | | 1.004 | | | 5.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43540 ave 43540 max 43540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43540 Ave neighs/atom = 375.345 Neighbor list builds = 85 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 : 1893957 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1893957 -405.14593 -405.14593 -116.03605 679.71965 -474.25022 -553.57758 -405.14593 0 1894000 -405.14699 -405.14699 62.696802 31.162146 40.58346 116.3448 -405.14699 0 1894100 -405.14705 -405.14705 4.2185808 11.825093 -0.52775215 1.3584011 -405.14705 0 1894200 -405.14706 -405.14706 2.2497406 4.2389695 2.3480994 0.16215282 -405.14706 0 1894300 -405.14706 -405.14706 1.0531527 0.56150133 1.0581654 1.5397915 -405.14706 0 1894400 -405.14706 -405.14706 0.33631092 0.27390697 0.31117793 0.42384785 -405.14706 0 1894500 -405.14706 -405.14706 0.0013073606 -0.078036631 -0.035839609 0.11779832 -405.14706 0 1894600 -405.14706 -405.14706 0.045506905 0.0024089291 -0.015979051 0.15009084 -405.14706 0 1894700 -405.14706 -405.14706 -0.0019495126 0.00097993636 -0.0019430018 -0.0048854722 -405.14706 0 1894800 -405.14706 -405.14706 1.2406933e-06 6.2980202e-07 2.0093864e-06 1.0828913e-06 -405.14706 0 Loop time of 17.4954 on 1 procs for 843 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.14593093 -405.147056796 -405.147056796 Force two-norm initial, final = 0.864792 3.37658e-09 Force max component initial, final = 0.580288 1.71573e-09 Final line search alpha, max atom move = 1 1.71573e-09 Iterations, force evaluations = 843 1686 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.348 | 15.348 | 15.348 | 0.0 | 87.73 Neigh | 0.66489 | 0.66489 | 0.66489 | 0.0 | 3.80 Comm | 0.4095 | 0.4095 | 0.4095 | 0.0 | 2.34 Output | 0.00042319 | 0.00042319 | 0.00042319 | 0.0 | 0.00 Modify | 0.0019155 | 0.0019155 | 0.0019155 | 0.0 | 0.01 Other | | 1.071 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43528 ave 43528 max 43528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43528 Ave neighs/atom = 375.241 Neighbor list builds = 72 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1894800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1894800 -405.18886 -405.18886 -70.987036 617.66456 -490.2908 -340.33487 -405.18886 0 1894900 -405.18947 -405.18947 3.2697732 11.35536 -1.4251949 -0.12084542 -405.18947 0 1895000 -405.18948 -405.18948 -2.3551894 -4.3546722 -2.5786507 -0.1322452 -405.18948 0 1895100 -405.18948 -405.18948 0.12127192 1.2853809 0.48012014 -1.4016853 -405.18948 0 1895175 -405.18948 -405.18948 -0.20327193 -0.60221344 0.20544136 -0.21304371 -405.18948 0 Loop time of 8.27202 on 1 procs for 375 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 = -405.188857151 -405.189475779 -405.189475779 Force two-norm initial, final = 0.74109 0.000755428 Force max component initial, final = 0.527258 0.000513781 Final line search alpha, max atom move = 0.015625 8.02782e-06 Iterations, force evaluations = 375 759 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0421 | 7.0421 | 7.0421 | 0.0 | 85.13 Neigh | 0.58832 | 0.58832 | 0.58832 | 0.0 | 7.11 Comm | 0.27904 | 0.27904 | 0.27904 | 0.0 | 3.37 Output | 0.00014114 | 0.00014114 | 0.00014114 | 0.0 | 0.00 Modify | 0.00087047 | 0.00087047 | 0.00087047 | 0.0 | 0.01 Other | | 0.3615 | | | 4.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43530 ave 43530 max 43530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43530 Ave neighs/atom = 375.259 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1895175 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1895175 -405.20374 -405.20374 -1.2740173 536.27451 -474.40801 -65.688552 -405.20374 0 1895200 -405.20393 -405.20393 7.4245828 9.9731331 9.7192651 2.5813504 -405.20393 0 1895300 -405.20393 -405.20393 1.4980245 -4.9172827 -5.1922495 14.603606 -405.20393 0 1895400 -405.20393 -405.20393 0.3225178 0.99727229 0.075865323 -0.10558422 -405.20393 0 1895500 -405.20393 -405.20393 1.4855075 1.7579356 0.78051957 1.9180674 -405.20393 0 1895600 -405.20393 -405.20393 0.19609671 0.44059889 0.05560477 0.092086457 -405.20393 0 1895700 -405.20393 -405.20393 0.010192591 -0.065823016 -0.040430422 0.13683121 -405.20393 0 1895800 -405.20393 -405.20393 0.054928846 -0.0066273262 -0.017587611 0.18900148 -405.20393 0 1895900 -405.20393 -405.20393 -0.080367559 -0.11312238 -0.11756791 -0.010412389 -405.20393 0 1896000 -405.20393 -405.20393 -0.028089132 -0.046076679 -0.047174142 0.0089834242 -405.20393 0 1896100 -405.20393 -405.20393 -0.023416974 -0.030113849 -0.030436775 -0.0097002983 -405.20393 0 1896200 -405.20393 -405.20393 0.0021450909 0.0003979019 0.0019395944 0.0040977765 -405.20393 0 1896300 -405.20393 -405.20393 1.9410997e-07 6.0427603e-08 -4.1816408e-07 9.4006638e-07 -405.20393 0 1896400 -405.20393 -405.20393 -5.2888314e-08 -4.9867519e-08 -3.478588e-08 -7.4011544e-08 -405.20393 0 1896421 -405.20393 -405.20393 -1.9428854e-08 -3.9412871e-08 -1.6343659e-08 -2.5300303e-09 -405.20393 0 Loop time of 25.3793 on 1 procs for 1246 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.203743471 -405.20393462 -405.20393462 Force two-norm initial, final = 0.615141 3.74392e-11 Force max component initial, final = 0.457697 3.36275e-11 Final line search alpha, max atom move = 1 3.36275e-11 Iterations, force evaluations = 1246 2492 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.152 | 23.152 | 23.152 | 0.0 | 91.22 Neigh | 0.22835 | 0.22835 | 0.22835 | 0.0 | 0.90 Comm | 0.54327 | 0.54327 | 0.54327 | 0.0 | 2.14 Output | 0.00062108 | 0.00062108 | 0.00062108 | 0.0 | 0.00 Modify | 0.06007 | 0.06007 | 0.06007 | 0.0 | 0.24 Other | | 1.395 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43523 ave 43523 max 43523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43523 Ave neighs/atom = 375.198 Neighbor list builds = 26 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1896421 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1896421 -405.18341 -405.18341 32.405599 400.61055 -475.75107 172.35731 -405.18341 0 1896500 -405.18362 -405.18362 -0.19157569 8.9190107 -0.19986825 -9.2938696 -405.18362 0 1896600 -405.18362 -405.18362 0.38257033 0.32230654 0.22027389 0.60513055 -405.18362 0 1896700 -405.18362 -405.18362 0.083261995 0.0644823 0.22024102 -0.034937339 -405.18362 0 1896800 -405.18362 -405.18362 0.082812031 -0.030859993 -0.34119773 0.62049382 -405.18362 0 1896900 -405.18362 -405.18362 -0.023255512 -0.10988029 0.0080107711 0.032102979 -405.18362 0 1896999 -405.18362 -405.18362 -0.0056438391 -0.0057137587 0.0037451576 -0.014962916 -405.18362 0 Loop time of 11.9919 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 = -405.183412803 -405.183618567 -405.183618567 Force two-norm initial, final = 0.553749 1.88942e-05 Force max component initial, final = 0.406037 1.27698e-05 Final line search alpha, max atom move = 1 1.27698e-05 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.719 | 10.719 | 10.719 | 0.0 | 89.38 Neigh | 0.43442 | 0.43442 | 0.43442 | 0.0 | 3.62 Comm | 0.24202 | 0.24202 | 0.24202 | 0.0 | 2.02 Output | 0.00022316 | 0.00022316 | 0.00022316 | 0.0 | 0.00 Modify | 0.0012903 | 0.0012903 | 0.0012903 | 0.0 | 0.01 Other | | 0.5953 | | | 4.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43498 ave 43498 max 43498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43498 Ave neighs/atom = 374.983 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 : 1896999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1896999 -405.12429 -405.12429 119.51397 246.1221 -418.33854 530.75836 -405.12429 0 1897000 -405.1244 -405.1244 -92.272591 -28.648842 -132.27827 -115.89066 -405.1244 0 1897100 -405.12523 -405.12523 -0.086624148 0.91591363 4.3686476 -5.5444337 -405.12523 0 1897200 -405.12523 -405.12523 -3.0053134 -3.6553934 -1.0600219 -4.3005247 -405.12523 0 1897300 -405.12523 -405.12523 -0.35417142 0.00050768073 0.2129773 -1.2759992 -405.12523 0 1897400 -405.12523 -405.12523 0.13536918 0.067942114 0.25530192 0.082863501 -405.12523 0 1897500 -405.12523 -405.12523 0.051027227 0.61376988 -0.1699346 -0.2907536 -405.12523 0 1897600 -405.12523 -405.12523 0.0054159395 0.0012616144 0.017926028 -0.002939824 -405.12523 0 1897700 -405.12523 -405.12523 0.00089204445 0.0011694288 0.0022238709 -0.00071716632 -405.12523 0 1897800 -405.12523 -405.12523 -8.1472534e-08 -1.0635628e-07 7.3919953e-08 -2.1198127e-07 -405.12523 0 1897899 -405.12523 -405.12523 -2.8211211e-09 -3.1183644e-09 -2.5119394e-09 -2.8330594e-09 -405.12523 0 Loop time of 18.5842 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 = -405.124291436 -405.125233159 -405.125233159 Force two-norm initial, final = 0.632744 6.15562e-12 Force max component initial, final = 0.452997 2.66145e-12 Final line search alpha, max atom move = 1 2.66145e-12 Iterations, force evaluations = 900 1800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.36 | 16.36 | 16.36 | 0.0 | 88.03 Neigh | 0.42941 | 0.42941 | 0.42941 | 0.0 | 2.31 Comm | 0.42413 | 0.42413 | 0.42413 | 0.0 | 2.28 Output | 0.000458 | 0.000458 | 0.000458 | 0.0 | 0.00 Modify | 0.0020399 | 0.0020399 | 0.0020399 | 0.0 | 0.01 Other | | 1.369 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43482 ave 43482 max 43482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43482 Ave neighs/atom = 374.845 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 : 1897899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1897899 -405.02778 -405.02778 184.01382 70.358383 -370.59379 852.27685 -405.02778 0 1897900 -405.02797 -405.02797 -74.686587 -77.964058 -165.52438 19.428677 -405.02797 0 1898000 -405.03011 -405.03011 -41.702533 -77.202497 -27.21441 -20.69069 -405.03011 0 1898100 -405.03013 -405.03013 0.82418161 4.5557955 -3.117941 1.0346903 -405.03013 0 1898200 -405.03013 -405.03013 -0.90274768 -1.3809245 -1.1676396 -0.15967896 -405.03013 0 1898300 -405.03013 -405.03013 -0.53367862 -0.088731883 -0.72762683 -0.78467713 -405.03013 0 1898400 -405.03013 -405.03013 0.13082877 -0.31026684 0.80856124 -0.10580808 -405.03013 0 1898500 -405.03013 -405.03013 -0.015107493 0.12426362 -0.084173963 -0.085412138 -405.03013 0 1898600 -405.03013 -405.03013 -0.014410206 0.083381713 -0.029081341 -0.097530989 -405.03013 0 1898700 -405.03013 -405.03013 -0.0012986016 0.00091754089 -9.4649604e-05 -0.0047186962 -405.03013 0 1898800 -405.03013 -405.03013 2.4959856e-05 5.3470353e-05 0.00011471962 -9.331041e-05 -405.03013 0 1898900 -405.03013 -405.03013 7.4614561e-06 4.5416528e-06 1.7506429e-05 3.3628674e-07 -405.03013 0 1898942 -405.03013 -405.03013 9.6176341e-07 1.2892335e-05 -3.2638394e-06 -6.7432052e-06 -405.03013 0 Loop time of 22.0381 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 = -405.027776499 -405.030132307 -405.030132307 Force two-norm initial, final = 0.833937 1.27802e-08 Force max component initial, final = 0.727477 1.10061e-08 Final line search alpha, max atom move = 1 1.10061e-08 Iterations, force evaluations = 1043 2086 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.105 | 19.105 | 19.105 | 0.0 | 86.69 Neigh | 0.92535 | 0.92535 | 0.92535 | 0.0 | 4.20 Comm | 0.64173 | 0.64173 | 0.64173 | 0.0 | 2.91 Output | 0.020945 | 0.020945 | 0.020945 | 0.0 | 0.10 Modify | 0.02281 | 0.02281 | 0.02281 | 0.0 | 0.10 Other | | 1.323 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43458 ave 43458 max 43458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43458 Ave neighs/atom = 374.638 Neighbor list builds = 110 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 : 1898942 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1898942 -404.89944 -404.89944 246.90022 -101.19478 -310.72906 1152.6245 -404.89944 0 1899000 -404.90342 -404.90342 35.517575 60.93732 77.981866 -32.366461 -404.90342 0 1899100 -404.90361 -404.90361 3.6897211 3.0043784 5.957873 2.1069118 -404.90361 0 1899200 -404.90362 -404.90362 -2.738577 -2.1785454 -2.1558194 -3.8813663 -404.90362 0 1899300 -404.90362 -404.90362 -0.67751402 0.094927623 -0.53037429 -1.5970954 -404.90362 0 1899400 -404.90362 -404.90362 0.24773727 0.22044935 0.2871065 0.23565596 -404.90362 0 1899500 -404.90362 -404.90362 -0.063504385 0.042425689 -0.081010168 -0.15192868 -404.90362 0 1899600 -404.90362 -404.90362 0.0094818644 0.040117731 0.014461034 -0.026133173 -404.90362 0 1899700 -404.90362 -404.90362 -2.0429783e-07 1.0701892e-06 9.2033457e-05 -9.3716539e-05 -404.90362 0 1899797 -404.90362 -404.90362 7.3419577e-09 2.3025915e-08 -2.0558376e-07 2.0458371e-07 -404.90362 0 Loop time of 18.4796 on 1 procs for 855 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.899436891 -404.903617921 -404.903617921 Force two-norm initial, final = 1.07632 2.67673e-10 Force max component initial, final = 0.983991 1.75558e-10 Final line search alpha, max atom move = 1 1.75558e-10 Iterations, force evaluations = 855 1710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.854 | 15.854 | 15.854 | 0.0 | 85.79 Neigh | 1.1069 | 1.1069 | 1.1069 | 0.0 | 5.99 Comm | 0.45837 | 0.45837 | 0.45837 | 0.0 | 2.48 Output | 0.016663 | 0.016663 | 0.016663 | 0.0 | 0.09 Modify | 0.018187 | 0.018187 | 0.018187 | 0.0 | 0.10 Other | | 1.026 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43446 ave 43446 max 43446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43446 Ave neighs/atom = 374.534 Neighbor list builds = 134 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1899797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1899797 -404.74846 -404.74846 306.23796 -259.76575 -252.49821 1430.9779 -404.74846 0 1899800 -404.75062 -404.75062 -525.68793 533.47145 233.35727 -2343.8925 -404.75062 0 1899900 -404.75428 -404.75428 -35.27111 -11.411147 -28.783847 -65.618335 -404.75428 0 1900000 -404.75433 -404.75433 0.65273552 4.5901403 -0.14400174 -2.487932 -404.75433 0 1900100 -404.75433 -404.75433 0.87405654 4.133583 -3.1787513 1.667338 -404.75433 0 1900200 -404.75433 -404.75433 1.9551058 1.7199395 0.81350849 3.3318693 -404.75433 0 1900300 -404.75433 -404.75433 -0.068599061 0.11030303 0.31179574 -0.62789595 -404.75433 0 1900400 -404.75433 -404.75433 0.10609585 -0.014518175 -0.029827283 0.36263301 -404.75433 0 1900500 -404.75433 -404.75433 -0.030634378 -0.05378138 -0.056643388 0.018521634 -404.75433 0 1900600 -404.75433 -404.75433 -0.012591912 -0.024618245 0.0046191947 -0.017776687 -404.75433 0 1900657 -404.75433 -404.75433 0.0037360391 -0.0013618837 0.0036564752 0.0089135257 -404.75433 0 Loop time of 18.3551 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 = -404.748464246 -404.754332823 -404.754332823 Force two-norm initial, final = 1.32255 9.50576e-06 Force max component initial, final = 1.22187 7.60937e-06 Final line search alpha, max atom move = 1 7.60937e-06 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.848 | 15.848 | 15.848 | 0.0 | 86.34 Neigh | 0.91241 | 0.91241 | 0.91241 | 0.0 | 4.97 Comm | 0.42348 | 0.42348 | 0.42348 | 0.0 | 2.31 Output | 0.0004282 | 0.0004282 | 0.0004282 | 0.0 | 0.00 Modify | 0.0019555 | 0.0019555 | 0.0019555 | 0.0 | 0.01 Other | | 1.169 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43446 ave 43446 max 43446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43446 Ave neighs/atom = 374.534 Neighbor list builds = 115 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 : 1900657 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1900657 -404.58521 -404.58521 327.9459 -403.70581 -192.63472 1580.1782 -404.58521 0 1900700 -404.59195 -404.59195 -101.95125 -71.64044 -30.84284 -203.37046 -404.59195 0 1900800 -404.59216 -404.59216 7.1838114 20.754448 0.24920337 0.54778251 -404.59216 0 1900900 -404.59216 -404.59216 -0.80756162 -1.5602769 -0.24516852 -0.61723942 -404.59216 0 1901000 -404.59216 -404.59216 -0.43413921 -0.19535318 -0.49220766 -0.61485677 -404.59216 0 1901100 -404.59216 -404.59216 0.52068225 0.73124697 0.31835024 0.51244954 -404.59216 0 1901200 -404.59216 -404.59216 0.34653824 0.56822247 0.61542996 -0.14403769 -404.59216 0 1901300 -404.59216 -404.59216 0.21755368 0.37512652 0.46454279 -0.18700827 -404.59216 0 1901400 -404.59216 -404.59216 -0.010369161 -0.028110904 0.0010775039 -0.0040740837 -404.59216 0 1901493 -404.59216 -404.59216 0.0010625752 -0.038732082 0.012376632 0.029543176 -404.59216 0 Loop time of 17.5712 on 1 procs for 836 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.585209911 -404.592163491 -404.592163491 Force two-norm initial, final = 1.46988 4.73496e-05 Force max component initial, final = 1.34961 3.30972e-05 Final line search alpha, max atom move = 1 3.30972e-05 Iterations, force evaluations = 836 1672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.357 | 15.357 | 15.357 | 0.0 | 87.40 Neigh | 0.58079 | 0.58079 | 0.58079 | 0.0 | 3.31 Comm | 0.54509 | 0.54509 | 0.54509 | 0.0 | 3.10 Output | 0.00041413 | 0.00041413 | 0.00041413 | 0.0 | 0.00 Modify | 0.0019307 | 0.0019307 | 0.0019307 | 0.0 | 0.01 Other | | 1.086 | | | 6.18 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43428 ave 43428 max 43428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43428 Ave neighs/atom = 374.379 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 : 1901493 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1901493 -404.41902 -404.41902 331.88447 -509.82651 -144.87343 1650.3533 -404.41902 0 1901500 -404.42468 -404.42468 -258.03213 -541.1358 -339.31916 106.35858 -404.42468 0 1901600 -404.42631 -404.42631 11.531036 8.6516055 18.202006 7.7394976 -404.42631 0 1901700 -404.42633 -404.42633 -7.2350711 -4.715498 -5.6756836 -11.314032 -404.42633 0 1901800 -404.42634 -404.42634 0.75820275 0.95556802 0.34919171 0.96984851 -404.42634 0 1901900 -404.42634 -404.42634 -0.082324634 -0.078058745 -0.71551264 0.54659748 -404.42634 0 1902000 -404.42634 -404.42634 0.71451594 0.87462329 -0.75363927 2.0225638 -404.42634 0 1902100 -404.42634 -404.42634 0.036265402 0.067325416 -0.01059685 0.052067639 -404.42634 0 1902127 -404.42634 -404.42634 -0.037728946 0.0055222899 -0.090875249 -0.027833878 -404.42634 0 Loop time of 14.2343 on 1 procs for 634 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.419022775 -404.426336572 -404.426336572 Force two-norm initial, final = 1.54846 9.94304e-05 Force max component initial, final = 1.40993 7.76555e-05 Final line search alpha, max atom move = 1 7.76555e-05 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.622 | 11.622 | 11.622 | 0.0 | 81.65 Neigh | 1.5451 | 1.5451 | 1.5451 | 0.0 | 10.85 Comm | 0.27681 | 0.27681 | 0.27681 | 0.0 | 1.94 Output | 0.0003612 | 0.0003612 | 0.0003612 | 0.0 | 0.00 Modify | 0.0014555 | 0.0014555 | 0.0014555 | 0.0 | 0.01 Other | | 0.7887 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43375 ave 43375 max 43375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43375 Ave neighs/atom = 373.922 Neighbor list builds = 170 Dangerous builds = 97 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1902127 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1902127 -404.25811 -404.25811 319.14026 -537.13847 -114.70575 1609.265 -404.25811 0 1902200 -404.26488 -404.26488 -48.989818 -0.47453338 -113.19295 -33.301966 -404.26488 0 1902300 -404.26499 -404.26499 -1.8556925 -2.2619343 0.58313804 -3.8882811 -404.26499 0 1902400 -404.265 -404.265 0.31571413 -0.091467819 0.72293544 0.31567478 -404.265 0 1902500 -404.265 -404.265 -0.064689635 0.03800701 0.25880695 -0.49088287 -404.265 0 1902600 -404.265 -404.265 0.081189437 -0.055245159 0.057229083 0.24158439 -404.265 0 1902652 -404.265 -404.265 0.09569582 0.014747391 0.010477188 0.26186288 -404.265 0 Loop time of 11.3355 on 1 procs for 525 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.258109942 -404.264996598 -404.264996598 Force two-norm initial, final = 1.51885 0.000225923 Force max component initial, final = 1.37523 0.000223736 Final line search alpha, max atom move = 1 0.000223736 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6362 | 9.6362 | 9.6362 | 0.0 | 85.01 Neigh | 0.67284 | 0.67284 | 0.67284 | 0.0 | 5.94 Comm | 0.29678 | 0.29678 | 0.29678 | 0.0 | 2.62 Output | 0.00023508 | 0.00023508 | 0.00023508 | 0.0 | 0.00 Modify | 0.021606 | 0.021606 | 0.021606 | 0.0 | 0.19 Other | | 0.7078 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43322 ave 43322 max 43322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43322 Ave neighs/atom = 373.466 Neighbor list builds = 90 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1902652 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1902652 -404.10874 -404.10874 293.1185 -549.0319 -82.056224 1510.4436 -404.10874 0 1902700 -404.1145 -404.1145 -14.54726 3.2476161 -44.970533 -1.9188637 -404.1145 0 1902800 -404.11468 -404.11468 0.90838962 -4.0424213 0.35244042 6.4151497 -404.11468 0 1902900 -404.11468 -404.11468 -2.5288831 -1.3181022 0.10145317 -6.3700003 -404.11468 0 1903000 -404.11468 -404.11468 -0.8853837 -0.45110145 -0.14999259 -2.0550571 -404.11468 0 1903100 -404.11468 -404.11468 -5.2783821 -9.1093177 -0.71474079 -6.0110879 -404.11468 0 1903200 -404.11469 -404.11469 -2.2540791 0.77886545 -3.530969 -4.0101336 -404.11469 0 1903300 -404.11469 -404.11469 0.33868105 0.9790719 -0.13658484 0.17355608 -404.11469 0 1903400 -404.11469 -404.11469 -0.022073779 0.13124703 0.024302603 -0.22177097 -404.11469 0 1903500 -404.11469 -404.11469 0.010026328 0.041912732 -0.019565938 0.0077321895 -404.11469 0 1903600 -404.11469 -404.11469 -0.014468733 -0.0015696191 -0.025821984 -0.016014594 -404.11469 0 1903700 -404.11469 -404.11469 -0.0047080228 -0.011124631 0.0011283639 -0.0041278016 -404.11469 0 1903800 -404.11469 -404.11469 -1.1993591e-06 -1.409236e-07 -3.5390019e-06 8.1848135e-08 -404.11469 0 1903900 -404.11469 -404.11469 -2.1006825e-07 -1.6218824e-07 -2.3944432e-07 -2.285722e-07 -404.11469 0 1903908 -404.11469 -404.11469 -6.0400058e-08 -7.6089528e-08 -6.5421463e-08 -3.9689183e-08 -404.11469 0 Loop time of 26.1232 on 1 procs for 1256 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.108743801 -404.114685743 -404.114685743 Force two-norm initial, final = 1.43611 1.2673e-10 Force max component initial, final = 1.29118 6.50781e-11 Final line search alpha, max atom move = 1 6.50781e-11 Iterations, force evaluations = 1256 2512 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.019 | 23.019 | 23.019 | 0.0 | 88.12 Neigh | 0.91502 | 0.91502 | 0.91502 | 0.0 | 3.50 Comm | 0.72477 | 0.72477 | 0.72477 | 0.0 | 2.77 Output | 0.00063396 | 0.00063396 | 0.00063396 | 0.0 | 0.00 Modify | 0.019131 | 0.019131 | 0.019131 | 0.0 | 0.07 Other | | 1.444 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 Neighbor list builds = 100 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1903908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1903908 -403.97586 -403.97586 277.21927 -500.1258 -47.019985 1378.8036 -403.97586 0 1904000 -403.9806 -403.9806 -3.3631599 -6.9491987 -9.0291128 5.8888319 -403.9806 0 1904100 -403.98065 -403.98065 1.8612281 2.5280448 4.2498243 -1.1941848 -403.98065 0 1904200 -403.98065 -403.98065 1.659666 1.7844117 4.4489662 -1.2543799 -403.98065 0 1904300 -403.98065 -403.98065 -0.26900411 -0.62797401 -0.0236134 -0.15542492 -403.98065 0 1904400 -403.98065 -403.98065 0.0249396 0.042685942 -0.059644979 0.091777836 -403.98065 0 1904500 -403.98065 -403.98065 0.0040897353 0.010234708 -0.035132999 0.037167497 -403.98065 0 1904600 -403.98065 -403.98065 0.00016986893 0.00079649826 0.00031931681 -0.00060620829 -403.98065 0 1904613 -403.98065 -403.98065 -3.0349846e-07 -2.5293854e-06 6.8435079e-06 -5.2246178e-06 -403.98065 0 Loop time of 14.8543 on 1 procs for 705 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 = -403.975860431 -403.980648584 -403.980648584 Force two-norm initial, final = 1.30786 2.72442e-08 Force max component initial, final = 1.17899 6.01299e-09 Final line search alpha, max atom move = 1 6.01299e-09 Iterations, force evaluations = 705 1410 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.745 | 12.745 | 12.745 | 0.0 | 85.80 Neigh | 0.90958 | 0.90958 | 0.90958 | 0.0 | 6.12 Comm | 0.36495 | 0.36495 | 0.36495 | 0.0 | 2.46 Output | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.00 Modify | 0.0015793 | 0.0015793 | 0.0015793 | 0.0 | 0.01 Other | | 0.833 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 Neighbor list builds = 100 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1904613 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1904613 -403.86343 -403.86343 227.50281 -456.66777 -33.173926 1172.3501 -403.86343 0 1904700 -403.86683 -403.86683 0.29605103 -4.0239232 7.1914016 -2.2793253 -403.86683 0 1904800 -403.86686 -403.86686 -2.1322798 -3.3192634 -1.7508435 -1.3267326 -403.86686 0 1904900 -403.86686 -403.86686 -0.3097484 -0.2521355 0.68466179 -1.3617715 -403.86686 0 1905000 -403.86686 -403.86686 -0.045063272 -0.1514367 -0.23391745 0.25016433 -403.86686 0 1905095 -403.86686 -403.86686 -0.00024828692 -0.0010061728 -0.0014062411 0.0016675532 -403.86686 0 Loop time of 10.325 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 = -403.863427985 -403.866864515 -403.866864515 Force two-norm initial, final = 1.12096 3.13523e-06 Force max component initial, final = 1.00271 1.42612e-06 Final line search alpha, max atom move = 1 1.42612e-06 Iterations, force evaluations = 482 964 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7901 | 8.7901 | 8.7901 | 0.0 | 85.13 Neigh | 0.60034 | 0.60034 | 0.60034 | 0.0 | 5.81 Comm | 0.31611 | 0.31611 | 0.31611 | 0.0 | 3.06 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.00 Modify | 0.037759 | 0.037759 | 0.037759 | 0.0 | 0.37 Other | | 0.5805 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 Neighbor list builds = 70 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1905095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1905095 -403.77385 -403.77385 187.12206 -371.57874 -18.677875 951.6228 -403.77385 0 1905100 -403.77535 -403.77535 66.842657 61.665415 52.295129 86.567427 -403.77535 0 1905200 -403.77605 -403.77605 25.609292 30.697013 13.46804 32.662822 -403.77605 0 1905300 -403.77606 -403.77606 5.1322387 6.4685772 7.1830263 1.7451128 -403.77606 0 1905400 -403.77607 -403.77607 -3.0182035 -4.9559093 -3.5352468 -0.56345442 -403.77607 0 1905500 -403.77607 -403.77607 0.96052329 1.4132054 1.221753 0.24661144 -403.77607 0 1905600 -403.77607 -403.77607 -0.51964743 -0.99868873 -0.22333357 -0.33691999 -403.77607 0 1905700 -403.77607 -403.77607 -0.049162768 0.01469122 -0.23185036 0.069670836 -403.77607 0 1905800 -403.77607 -403.77607 -0.0048253823 -0.005303174 -0.0042812116 -0.0048917611 -403.77607 0 1905897 -403.77607 -403.77607 -0.0070786001 0.0092648273 -0.013709132 -0.016791496 -403.77607 0 Loop time of 17.3106 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 = -403.773850825 -403.776066926 -403.776066926 Force two-norm initial, final = 0.909114 2.033e-05 Force max component initial, final = 0.814107 1.43639e-05 Final line search alpha, max atom move = 1 1.43639e-05 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.8 | 14.8 | 14.8 | 0.0 | 85.50 Neigh | 1.1873 | 1.1873 | 1.1873 | 0.0 | 6.86 Comm | 0.5121 | 0.5121 | 0.5121 | 0.0 | 2.96 Output | 0.0003655 | 0.0003655 | 0.0003655 | 0.0 | 0.00 Modify | 0.00175 | 0.00175 | 0.00175 | 0.0 | 0.01 Other | | 0.8088 | | | 4.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 Neighbor list builds = 146 Dangerous builds = 91 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1905897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1905897 -403.70868 -403.70868 134.3048 -269.27655 -14.797677 686.98863 -403.70868 0 1905900 -403.70909 -403.70909 -72.380045 313.84419 -785.57429 254.58997 -403.70909 0 1906000 -403.70984 -403.70984 -7.050932 -11.345319 3.8173674 -13.624845 -403.70984 0 1906100 -403.70985 -403.70985 0.11040388 -2.5475357 -0.34864069 3.2273881 -403.70985 0 1906200 -403.70985 -403.70985 -0.16709287 0.068334799 -0.30610263 -0.26351077 -403.70985 0 1906300 -403.70985 -403.70985 0.065256258 -0.026466785 0.070909509 0.15132605 -403.70985 0 1906400 -403.70985 -403.70985 0.018126689 -0.058507869 0.081748846 0.031139089 -403.70985 0 1906500 -403.70985 -403.70985 0.0074298225 0.022557161 0.0082862042 -0.0085538982 -403.70985 0 1906600 -403.70985 -403.70985 0.00066521783 0.00093122466 -0.00013249059 0.0011969194 -403.70985 0 1906700 -403.70985 -403.70985 -3.6482157e-07 -9.2369917e-07 2.8072781e-07 -4.5149336e-07 -403.70985 0 1906800 -403.70985 -403.70985 -1.3067606e-08 -2.3011407e-08 -7.3734021e-09 -8.8180088e-09 -403.70985 0 1906858 -403.70985 -403.70985 -3.6048766e-09 5.3865889e-09 -1.5887615e-08 -3.1360361e-10 -403.70985 0 Loop time of 19.8133 on 1 procs for 961 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.708679651 -403.709850541 -403.709850541 Force two-norm initial, final = 0.657062 1.80886e-11 Force max component initial, final = 0.587821 1.35955e-11 Final line search alpha, max atom move = 1 1.35955e-11 Iterations, force evaluations = 961 1922 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.358 | 17.358 | 17.358 | 0.0 | 87.61 Neigh | 0.69999 | 0.69999 | 0.69999 | 0.0 | 3.53 Comm | 0.50934 | 0.50934 | 0.50934 | 0.0 | 2.57 Output | 0.00052166 | 0.00052166 | 0.00052166 | 0.0 | 0.00 Modify | 0.022593 | 0.022593 | 0.022593 | 0.0 | 0.11 Other | | 1.223 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 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 : 1906858 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1906858 -403.66891 -403.66891 85.382339 -160.55811 -7.9537477 424.65887 -403.66891 0 1906900 -403.66933 -403.66933 2.4600267 33.012149 13.264393 -38.896462 -403.66933 0 1907000 -403.66935 -403.66935 -0.60858363 -1.7639774 -0.89752135 0.83574784 -403.66935 0 1907100 -403.66935 -403.66935 -0.3040256 -0.47440701 1.0449164 -1.4825862 -403.66935 0 1907200 -403.66935 -403.66935 -0.010352526 0.014606309 -0.063116066 0.017452178 -403.66935 0 1907300 -403.66935 -403.66935 0.099522905 0.22779498 -0.045149742 0.11592348 -403.66935 0 1907400 -403.66935 -403.66935 -0.042329074 -0.035440415 -0.096834053 0.0052872479 -403.66935 0 1907500 -403.66935 -403.66935 0.0020434717 -0.1351207 0.0091200955 0.13213102 -403.66935 0 1907525 -403.66935 -403.66935 0.041917301 0.07325226 0.024280362 0.02821928 -403.66935 0 Loop time of 13.8292 on 1 procs for 667 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.668906721 -403.669354053 -403.669354053 Force two-norm initial, final = 0.404198 7.75921e-05 Force max component initial, final = 0.363407 6.26953e-05 Final line search alpha, max atom move = 1 6.26953e-05 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.996 | 11.996 | 11.996 | 0.0 | 86.74 Neigh | 0.46292 | 0.46292 | 0.46292 | 0.0 | 3.35 Comm | 0.36908 | 0.36908 | 0.36908 | 0.0 | 2.67 Output | 0.00035477 | 0.00035477 | 0.00035477 | 0.0 | 0.00 Modify | 0.0014806 | 0.0014806 | 0.0014806 | 0.0 | 0.01 Other | | 0.9999 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 Neighbor list builds = 54 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1907525 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1907525 -403.65528 -403.65528 34.869054 -47.523801 -2.6978866 154.82885 -403.65528 0 1907600 -403.65534 -403.65534 -1.8528493 -9.0466356 1.8995536 1.5885342 -403.65534 0 1907700 -403.65535 -403.65535 0.013102795 1.1276274 -2.0864855 0.9981664 -403.65535 0 1907800 -403.65535 -403.65535 -0.36366308 -1.701947 0.69764221 -0.086684464 -403.65535 0 1907900 -403.65535 -403.65535 -0.12090562 0.29926283 0.26523455 -0.92721426 -403.65535 0 1908000 -403.65535 -403.65535 -0.073841335 0.013204249 -0.12286566 -0.1118626 -403.65535 0 1908100 -403.65535 -403.65535 -0.067729288 -0.0046497877 -0.10689859 -0.091639483 -403.65535 0 1908200 -403.65535 -403.65535 1.0709766e-05 0.00010841777 0.00069845539 -0.00077474387 -403.65535 0 1908300 -403.65535 -403.65535 5.4535477e-09 2.2167572e-07 1.9114978e-07 -3.9646485e-07 -403.65535 0 1908400 -403.65535 -403.65535 3.0684177e-08 4.0246485e-09 -5.405102e-08 1.420789e-07 -403.65535 0 1908467 -403.65535 -403.65535 4.7231977e-09 2.1415259e-08 2.9707816e-10 -7.5427436e-09 -403.65535 0 Loop time of 19.0032 on 1 procs for 942 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.655281005 -403.655347707 -403.655347707 Force two-norm initial, final = 0.145063 1.9607e-11 Force max component initial, final = 0.132508 1.83288e-11 Final line search alpha, max atom move = 1 1.83288e-11 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.365 | 17.365 | 17.365 | 0.0 | 91.38 Neigh | 0.08076 | 0.08076 | 0.08076 | 0.0 | 0.42 Comm | 0.4203 | 0.4203 | 0.4203 | 0.0 | 2.21 Output | 0.00044227 | 0.00044227 | 0.00044227 | 0.0 | 0.00 Modify | 0.0022047 | 0.0022047 | 0.0022047 | 0.0 | 0.01 Other | | 1.135 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 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 : 1908467 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1908467 -403.66793 -403.66793 -6.2359827 76.794223 2.3835044 -97.885675 -403.66793 0 1908500 -403.66797 -403.66797 -0.21082427 11.361009 -19.904181 7.9106986 -403.66797 0 1908600 -403.66798 -403.66798 -1.0014695 2.8834418 -3.1277646 -2.7600857 -403.66798 0 1908700 -403.66798 -403.66798 0.73380778 1.5334628 2.373086 -1.7051254 -403.66798 0 1908800 -403.66798 -403.66798 -0.013568766 -0.47256489 -0.87859105 1.3104496 -403.66798 0 1908900 -403.66798 -403.66798 -0.071882392 -0.016692293 -0.083106979 -0.1158479 -403.66798 0 1909000 -403.66798 -403.66798 0.038439469 0.034421092 0.026588076 0.054309239 -403.66798 0 1909100 -403.66798 -403.66798 0.0024546315 0.027938334 0.0019034001 -0.02247784 -403.66798 0 1909200 -403.66798 -403.66798 -0.0038609089 0.001357488 -0.0082413292 -0.0046988856 -403.66798 0 1909300 -403.66798 -403.66798 2.827469e-05 -6.9795804e-06 3.0947036e-05 6.0856614e-05 -403.66798 0 1909373 -403.66798 -403.66798 1.0109989e-07 -6.1775858e-08 1.6219129e-07 2.0288423e-07 -403.66798 0 Loop time of 18.1672 on 1 procs for 906 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.667926069 -403.667976626 -403.667976626 Force two-norm initial, final = 0.113413 3.47619e-10 Force max component initial, final = 0.0837768 1.73644e-10 Final line search alpha, max atom move = 1 1.73644e-10 Iterations, force evaluations = 906 1812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.434 | 16.434 | 16.434 | 0.0 | 90.46 Neigh | 0.098272 | 0.098272 | 0.098272 | 0.0 | 0.54 Comm | 0.40478 | 0.40478 | 0.40478 | 0.0 | 2.23 Output | 0.00046325 | 0.00046325 | 0.00046325 | 0.0 | 0.00 Modify | 0.0019963 | 0.0019963 | 0.0019963 | 0.0 | 0.01 Other | | 1.227 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43316 ave 43316 max 43316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43316 Ave neighs/atom = 373.414 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 : 1909373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1909373 -403.70689 -403.70689 -87.151945 147.21904 8.4791183 -417.154 -403.70689 0 1909400 -403.70728 -403.70728 10.176858 -25.044967 5.3990689 50.176471 -403.70728 0 1909500 -403.70732 -403.70732 -4.7800737 2.4899503 -14.336121 -2.4940509 -403.70732 0 1909600 -403.70732 -403.70732 -0.79189547 -2.2775103 -1.1720302 1.0738541 -403.70732 0 1909700 -403.70732 -403.70732 0.0097065955 0.82095816 -0.53379527 -0.2580431 -403.70732 0 1909800 -403.70732 -403.70732 -0.36173221 -0.38708568 -0.63907487 -0.059036079 -403.70732 0 1909900 -403.70732 -403.70732 -0.11147622 -0.10983279 -0.098274785 -0.12632108 -403.70732 0 1910000 -403.70732 -403.70732 0.0035683812 0.033294072 0.0051782018 -0.027767131 -403.70732 0 1910002 -403.70732 -403.70732 0.060943788 0.039507116 0.079936774 0.063387475 -403.70732 0 Loop time of 12.8549 on 1 procs for 629 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.706891331 -403.707323792 -403.707323792 Force two-norm initial, final = 0.393498 0.000101042 Force max component initial, final = 0.357023 6.84098e-05 Final line search alpha, max atom move = 1 6.84098e-05 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.407 | 11.407 | 11.407 | 0.0 | 88.74 Neigh | 0.30213 | 0.30213 | 0.30213 | 0.0 | 2.35 Comm | 0.37244 | 0.37244 | 0.37244 | 0.0 | 2.90 Output | 0.00033855 | 0.00033855 | 0.00033855 | 0.0 | 0.00 Modify | 0.0014772 | 0.0014772 | 0.0014772 | 0.0 | 0.01 Other | | 0.7711 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43336 ave 43336 max 43336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43336 Ave neighs/atom = 373.586 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 : 1910002 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1910002 -403.77161 -403.77161 -119.70374 261.64462 21.062515 -641.81835 -403.77161 0 1910100 -403.77269 -403.77269 2.4695564 8.4702938 -4.5191114 3.4574869 -403.77269 0 1910200 -403.77271 -403.77271 -1.3185388 -1.4046748 -4.2784225 1.727481 -403.77271 0 1910300 -403.77271 -403.77271 -0.35589086 0.42700406 -1.1722886 -0.32238802 -403.77271 0 1910400 -403.77271 -403.77271 0.09508937 -0.0067388236 0.11358672 0.17842021 -403.77271 0 1910500 -403.77271 -403.77271 -0.026605297 -0.030373942 0.11618928 -0.16563123 -403.77271 0 1910600 -403.77271 -403.77271 -0.0039824768 -0.0043674077 -0.0022832582 -0.0052967643 -403.77271 0 1910700 -403.77271 -403.77271 -0.0012271392 -0.0017370285 0.00075552041 -0.0026999097 -403.77271 0 1910800 -403.77271 -403.77271 8.9028574e-07 7.0699137e-07 8.9777793e-07 1.0660879e-06 -403.77271 0 1910895 -403.77271 -403.77271 3.9258557e-09 1.4418348e-08 -7.2307261e-09 4.5899452e-09 -403.77271 0 Loop time of 18.4386 on 1 procs for 893 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.7716106 -403.772709364 -403.772709364 Force two-norm initial, final = 0.618009 1.6316e-11 Force max component initial, final = 0.549255 1.23362e-11 Final line search alpha, max atom move = 1 1.23362e-11 Iterations, force evaluations = 893 1786 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.372 | 16.372 | 16.372 | 0.0 | 88.79 Neigh | 0.59069 | 0.59069 | 0.59069 | 0.0 | 3.20 Comm | 0.35708 | 0.35708 | 0.35708 | 0.0 | 1.94 Output | 0.00040865 | 0.00040865 | 0.00040865 | 0.0 | 0.00 Modify | 0.022384 | 0.022384 | 0.022384 | 0.0 | 0.12 Other | | 1.096 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43320 ave 43320 max 43320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43320 Ave neighs/atom = 373.448 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 : 1910895 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1910895 -403.86085 -403.86085 -176.38217 354.37898 24.111954 -907.63743 -403.86085 0 1910900 -403.86225 -403.86225 -213.44033 -86.329301 -133.54487 -420.44681 -403.86225 0 1911000 -403.86294 -403.86294 11.543765 5.3495869 28.218467 1.0632399 -403.86294 0 1911100 -403.86296 -403.86296 -7.5700082 -3.9964477 -15.344478 -3.3690986 -403.86296 0 1911200 -403.86296 -403.86296 -1.798286 -1.759402 -2.8484148 -0.78704126 -403.86296 0 1911300 -403.86296 -403.86296 -0.10316663 -0.14530388 -0.093790897 -0.07040512 -403.86296 0 1911400 -403.86296 -403.86296 -0.0013270312 -0.0033290245 0.034071881 -0.034723951 -403.86296 0 1911500 -403.86296 -403.86296 0.0027944038 -0.010150681 -0.0058957593 0.024429651 -403.86296 0 1911600 -403.86296 -403.86296 -3.8708288e-05 0.00050380213 -0.0009078796 0.0002879526 -403.86296 0 1911700 -403.86296 -403.86296 -3.1044573e-06 3.9285975e-05 3.3249466e-05 -8.1848813e-05 -403.86296 0 1911800 -403.86296 -403.86296 -3.2561219e-08 -9.7494717e-08 -9.2515557e-08 9.2326616e-08 -403.86296 0 1911900 -403.86296 -403.86296 -3.4859203e-08 -4.2188093e-09 -4.0018217e-08 -6.0340582e-08 -403.86296 0 1911901 -403.86296 -403.86296 -1.0565255e-08 -3.0101326e-08 -3.174205e-08 3.014761e-08 -403.86296 0 Loop time of 21.1858 on 1 procs for 1006 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 = -403.860851674 -403.86295737 -403.86295737 Force two-norm initial, final = 0.866698 4.67793e-11 Force max component initial, final = 0.776638 2.71572e-11 Final line search alpha, max atom move = 1 2.71572e-11 Iterations, force evaluations = 1006 2012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.461 | 18.461 | 18.461 | 0.0 | 87.14 Neigh | 0.77631 | 0.77631 | 0.77631 | 0.0 | 3.66 Comm | 0.63392 | 0.63392 | 0.63392 | 0.0 | 2.99 Output | 0.00052834 | 0.00052834 | 0.00052834 | 0.0 | 0.00 Modify | 0.039046 | 0.039046 | 0.039046 | 0.0 | 0.18 Other | | 1.275 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43312 ave 43312 max 43312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43312 Ave neighs/atom = 373.379 Neighbor list builds = 77 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 : 1911901 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1911901 -403.97292 -403.97292 -228.15888 411.25024 33.886462 -1129.6133 -403.97292 0 1912000 -403.97621 -403.97621 -10.384312 8.7406501 -25.448813 -14.444772 -403.97621 0 1912100 -403.97623 -403.97623 8.4705724 7.3895202 7.9444999 10.077697 -403.97623 0 1912200 -403.97623 -403.97623 1.2651746 1.3020775 0.69826286 1.7951834 -403.97623 0 1912300 -403.97623 -403.97623 0.47059104 0.10523153 0.38050584 0.92603574 -403.97623 0 1912400 -403.97623 -403.97623 -0.055636288 -0.017875833 -0.071893501 -0.07713953 -403.97623 0 1912500 -403.97623 -403.97623 -0.013925112 -0.012965071 0.0087144973 -0.037524762 -403.97623 0 1912574 -403.97623 -403.97623 -0.0057675013 -0.016567709 -0.0017202393 0.0009854447 -403.97623 0 Loop time of 15.2004 on 1 procs for 673 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 = -403.972918037 -403.976229427 -403.976229427 Force two-norm initial, final = 1.06995 1.62149e-05 Force max component initial, final = 0.9664 1.41684e-05 Final line search alpha, max atom move = 1 1.41684e-05 Iterations, force evaluations = 673 1346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.248 | 13.248 | 13.248 | 0.0 | 87.15 Neigh | 0.81802 | 0.81802 | 0.81802 | 0.0 | 5.38 Comm | 0.36357 | 0.36357 | 0.36357 | 0.0 | 2.39 Output | 0.0003252 | 0.0003252 | 0.0003252 | 0.0 | 0.00 Modify | 0.022042 | 0.022042 | 0.022042 | 0.0 | 0.15 Other | | 0.7489 | | | 4.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43288 ave 43288 max 43288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43288 Ave neighs/atom = 373.172 Neighbor list builds = 90 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1912574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1912574 -404.10531 -404.10531 -261.57868 467.96363 47.463073 -1300.1627 -404.10531 0 1912600 -404.10927 -404.10927 35.803888 -3.1309734 204.64195 -94.099309 -404.10927 0 1912700 -404.10983 -404.10983 -7.8574663 -65.670918 46.387108 -4.2885896 -404.10983 0 1912800 -404.10987 -404.10987 -1.2174699 -2.1620344 -10.709838 9.2194629 -404.10987 0 1912900 -404.10987 -404.10987 0.18806746 -0.07676102 0.39758459 0.24337882 -404.10987 0 1913000 -404.10987 -404.10987 -0.43937735 0.36637508 0.82621609 -2.5107232 -404.10987 0 1913100 -404.10987 -404.10987 -1.8206726 -1.2992131 -1.2965643 -2.8662404 -404.10987 0 1913200 -404.10987 -404.10987 0.32666674 -0.22321687 -0.12516874 1.3283858 -404.10987 0 1913300 -404.10987 -404.10987 -0.49820884 -0.61721327 -0.67678452 -0.20062873 -404.10987 0 1913400 -404.10987 -404.10987 -0.00044529941 -0.0065331311 -0.0027724648 0.0079696977 -404.10987 0 1913494 -404.10987 -404.10987 -6.0761613e-08 -9.427975e-06 6.6198689e-07 8.5837032e-06 -404.10987 0 Loop time of 19.6667 on 1 procs for 920 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 = -404.105312652 -404.109868855 -404.109868855 Force two-norm initial, final = 1.23137 1.51723e-08 Force max component initial, final = 1.11206 8.0602e-09 Final line search alpha, max atom move = 1 8.0602e-09 Iterations, force evaluations = 920 1840 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.951 | 16.951 | 16.951 | 0.0 | 86.19 Neigh | 0.9409 | 0.9409 | 0.9409 | 0.0 | 4.78 Comm | 0.62231 | 0.62231 | 0.62231 | 0.0 | 3.16 Output | 0.00041628 | 0.00041628 | 0.00041628 | 0.0 | 0.00 Modify | 0.0021317 | 0.0021317 | 0.0021317 | 0.0 | 0.01 Other | | 1.15 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43260 ave 43260 max 43260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43260 Ave neighs/atom = 372.931 Neighbor list builds = 102 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1913494 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1913494 -404.25451 -404.25451 -287.37544 504.28932 66.392414 -1432.8081 -404.25451 0 1913500 -404.25831 -404.25831 -141.4721 -33.445994 -329.67754 -61.292778 -404.25831 0 1913600 -404.2601 -404.2601 -30.16132 -35.163105 -41.431903 -13.888951 -404.2601 0 1913700 -404.26019 -404.26019 -9.0519841 -17.2091 -3.8233802 -6.1234717 -404.26019 0 1913800 -404.26019 -404.26019 4.40434 9.2488235 4.7397942 -0.7755978 -404.26019 0 1913900 -404.26019 -404.26019 0.20901325 0.63942552 -0.12839349 0.11600773 -404.26019 0 1914000 -404.26019 -404.26019 0.21437304 1.8870206 -0.95402749 -0.28987397 -404.26019 0 1914100 -404.26019 -404.26019 -0.14658682 -0.29198109 0.52889375 -0.67667313 -404.26019 0 1914200 -404.26019 -404.26019 -0.096143585 -0.46830012 -0.14635855 0.32622792 -404.26019 0 1914300 -404.26019 -404.26019 -0.034905133 -0.047975476 -0.049751005 -0.0069889179 -404.26019 0 1914400 -404.26019 -404.26019 0.00046455535 0.013583844 0.014524827 -0.026715005 -404.26019 0 1914500 -404.26019 -404.26019 -0.0091633869 0.008069468 0.0093312833 -0.044890912 -404.26019 0 1914600 -404.26019 -404.26019 0.018891122 0.036674472 0.037969975 -0.017971082 -404.26019 0 1914700 -404.26019 -404.26019 0.00025137752 0.00063023893 -0.00260987 0.0027337636 -404.26019 0 1914783 -404.26019 -404.26019 4.8466085e-05 5.1173471e-05 1.7679997e-05 7.6544787e-05 -404.26019 0 Loop time of 27.4335 on 1 procs for 1289 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.254514838 -404.260193869 -404.260193869 Force two-norm initial, final = 1.35505 1.02006e-07 Force max component initial, final = 1.22518 6.54634e-08 Final line search alpha, max atom move = 1 6.54634e-08 Iterations, force evaluations = 1289 2578 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.251 | 23.251 | 23.251 | 0.0 | 84.76 Neigh | 1.7298 | 1.7298 | 1.7298 | 0.0 | 6.31 Comm | 0.7363 | 0.7363 | 0.7363 | 0.0 | 2.68 Output | 0.00064397 | 0.00064397 | 0.00064397 | 0.0 | 0.00 Modify | 0.023296 | 0.023296 | 0.023296 | 0.0 | 0.08 Other | | 1.692 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7236 ave 7236 max 7236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43300 ave 43300 max 43300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43300 Ave neighs/atom = 373.276 Neighbor list builds = 197 Dangerous builds = 128 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1914783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1914783 -404.41541 -404.41541 -314.85113 481.34971 95.604357 -1521.5075 -404.41541 0 1914800 -404.42081 -404.42081 86.967286 -90.269046 464.69244 -113.52153 -404.42081 0 1914900 -404.42192 -404.42192 5.4264276 -4.3896551 -5.5597682 26.228706 -404.42192 0 1915000 -404.42196 -404.42196 0.32816597 1.8187793 -0.89293967 0.058658267 -404.42196 0 1915100 -404.42197 -404.42197 -1.9312855 -0.77134127 -3.6822115 -1.3403036 -404.42197 0 1915200 -404.42197 -404.42197 -0.91892799 -1.0452826 -3.1111708 1.3996694 -404.42197 0 1915300 -404.42197 -404.42197 -0.40919342 1.3939122 -0.951513 -1.6699794 -404.42197 0 1915400 -404.42197 -404.42197 0.11381732 -0.48254346 0.22496857 0.59902685 -404.42197 0 1915500 -404.42197 -404.42197 -0.06494021 -0.051667268 -0.04847906 -0.094674302 -404.42197 0 1915512 -404.42197 -404.42197 0.014188657 -0.0048006913 -0.0083949303 0.055761593 -404.42197 0 Loop time of 15.8369 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 = -404.415410066 -404.421968712 -404.421968712 Force two-norm initial, final = 1.42634 5.9512e-05 Force max component initial, final = 1.30064 4.76759e-05 Final line search alpha, max atom move = 1 4.76759e-05 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.428 | 13.428 | 13.428 | 0.0 | 84.79 Neigh | 1.171 | 1.171 | 1.171 | 0.0 | 7.39 Comm | 0.27385 | 0.27385 | 0.27385 | 0.0 | 1.73 Output | 0.0004108 | 0.0004108 | 0.0004108 | 0.0 | 0.00 Modify | 0.001704 | 0.001704 | 0.001704 | 0.0 | 0.01 Other | | 0.9619 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43328 ave 43328 max 43328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43328 Ave neighs/atom = 373.517 Neighbor list builds = 138 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1915512 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1915512 -404.58185 -404.58185 -315.72963 461.42842 137.3187 -1545.936 -404.58185 0 1915600 -404.58854 -404.58854 -42.724235 -24.096224 -103.1448 -0.93168251 -404.58854 0 1915700 -404.58877 -404.58877 12.619977 10.718948 9.6267778 17.514205 -404.58877 0 1915800 -404.58878 -404.58878 -4.3509062 -5.4515754 -5.6210808 -1.9800625 -404.58878 0 1915900 -404.58878 -404.58878 -6.0276649 -9.8617709 -4.5789052 -3.6423186 -404.58878 0 1916000 -404.58878 -404.58878 -1.0424939 -0.060098915 -0.55917109 -2.5082116 -404.58878 0 1916100 -404.58878 -404.58878 0.29751031 -0.34741449 -0.10828363 1.3482291 -404.58878 0 1916200 -404.58878 -404.58878 0.13691065 0.24054176 0.25073322 -0.08054304 -404.58878 0 1916300 -404.58878 -404.58878 0.046002764 -0.043435495 -0.036046804 0.21749059 -404.58878 0 1916400 -404.58878 -404.58878 -0.003224696 0.031352376 0.0022247189 -0.043251182 -404.58878 0 1916500 -404.58878 -404.58878 -0.0037630997 0.0094791215 -0.014749014 -0.0060194071 -404.58878 0 1916600 -404.58878 -404.58878 1.4841625e-05 -0.00025005789 -0.00032416851 0.00061875127 -404.58878 0 1916700 -404.58878 -404.58878 -8.6886778e-09 -3.2924159e-07 1.2603696e-07 1.771386e-07 -404.58878 0 1916800 -404.58878 -404.58878 1.1459491e-08 9.6570184e-09 3.2687491e-08 -7.9660356e-09 -404.58878 0 1916859 -404.58878 -404.58878 3.601723e-09 8.0966185e-09 3.5160511e-09 -8.0750077e-10 -404.58878 0 Loop time of 27.9888 on 1 procs for 1347 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.581850078 -404.588779424 -404.588779424 Force two-norm initial, final = 1.4453 9.89129e-12 Force max component initial, final = 1.3211 6.91522e-12 Final line search alpha, max atom move = 1 6.91522e-12 Iterations, force evaluations = 1347 2694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.457 | 24.457 | 24.457 | 0.0 | 87.38 Neigh | 0.92063 | 0.92063 | 0.92063 | 0.0 | 3.29 Comm | 0.77338 | 0.77338 | 0.77338 | 0.0 | 2.76 Output | 0.00064301 | 0.00064301 | 0.00064301 | 0.0 | 0.00 Modify | 0.0030482 | 0.0030482 | 0.0030482 | 0.0 | 0.01 Other | | 1.834 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43352 ave 43352 max 43352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43352 Ave neighs/atom = 373.724 Neighbor list builds = 124 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 : 1916859 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1916859 -404.74549 -404.74549 -303.99445 392.87742 178.05479 -1482.9156 -404.74549 0 1916900 -404.7515 -404.7515 -84.165839 -34.338294 -233.37426 15.215034 -404.7515 0 1917000 -404.75208 -404.75208 15.240591 -32.031535 30.473038 47.280269 -404.75208 0 1917100 -404.7521 -404.7521 -2.9238989 2.0404261 -4.9271409 -5.8849818 -404.7521 0 1917200 -404.7521 -404.7521 0.7281519 2.2734433 1.587299 -1.6762866 -404.7521 0 1917300 -404.7521 -404.7521 0.20004181 0.19172018 0.24944739 0.15895788 -404.7521 0 1917400 -404.7521 -404.7521 0.093691106 0.03585444 -0.097968151 0.34318703 -404.7521 0 1917500 -404.7521 -404.7521 0.10525989 0.0079129923 0.23846164 0.069405043 -404.7521 0 1917600 -404.7521 -404.7521 0.01604725 -0.0034204659 -0.01045065 0.062012864 -404.7521 0 1917700 -404.7521 -404.7521 -0.0017265919 -0.0015137195 -0.001029004 -0.0026370522 -404.7521 0 1917800 -404.7521 -404.7521 0.00035240994 0.00025936867 -0.0001582842 0.00095614537 -404.7521 0 1917900 -404.7521 -404.7521 -1.4399086e-05 7.4324875e-06 -1.9777113e-05 -3.0852632e-05 -404.7521 0 1918000 -404.7521 -404.7521 4.7336005e-09 1.525201e-08 -8.7663777e-10 -1.7457046e-10 -404.7521 0 1918058 -404.7521 -404.7521 1.1076001e-08 1.739039e-08 1.213903e-08 3.698584e-09 -404.7521 0 Loop time of 24.9114 on 1 procs for 1199 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.74549081 -404.752103186 -404.752103186 Force two-norm initial, final = 1.38067 2.26768e-11 Force max component initial, final = 1.26686 1.48491e-11 Final line search alpha, max atom move = 1 1.48491e-11 Iterations, force evaluations = 1199 2398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.69 | 21.69 | 21.69 | 0.0 | 87.07 Neigh | 1.0092 | 1.0092 | 1.0092 | 0.0 | 4.05 Comm | 0.6996 | 0.6996 | 0.6996 | 0.0 | 2.81 Output | 0.00061345 | 0.00061345 | 0.00061345 | 0.0 | 0.00 Modify | 0.043489 | 0.043489 | 0.043489 | 0.0 | 0.17 Other | | 1.468 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43368 ave 43368 max 43368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43368 Ave neighs/atom = 373.862 Neighbor list builds = 110 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1918058 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1918058 -404.89687 -404.89687 -278.8437 267.96934 238.78245 -1343.2829 -404.89687 0 1918100 -404.90197 -404.90197 -99.495457 -123.81995 -82.157036 -92.509382 -404.90197 0 1918200 -404.90245 -404.90245 -14.542145 0.99322627 -56.551359 11.931698 -404.90245 0 1918300 -404.90246 -404.90246 -2.0665311 -3.7856708 -0.80794797 -1.6059745 -404.90246 0 1918400 -404.90246 -404.90246 0.071392871 -1.0617506 1.7826394 -0.50671019 -404.90246 0 1918500 -404.90246 -404.90246 -0.76563423 -0.60095808 -0.45083013 -1.2451145 -404.90246 0 1918600 -404.90246 -404.90246 -0.010553105 0.65447141 0.29688146 -0.98301218 -404.90246 0 1918665 -404.90246 -404.90246 0.030020693 -0.013331697 0.063799722 0.039594055 -404.90246 0 Loop time of 13.3131 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 = -404.896871308 -404.902461573 -404.902461573 Force two-norm initial, final = 1.24488 9.1577e-05 Force max component initial, final = 1.14726 5.44743e-05 Final line search alpha, max atom move = 1 5.44743e-05 Iterations, force evaluations = 607 1214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.147 | 11.147 | 11.147 | 0.0 | 83.73 Neigh | 1.0984 | 1.0984 | 1.0984 | 0.0 | 8.25 Comm | 0.47885 | 0.47885 | 0.47885 | 0.0 | 3.60 Output | 0.00029516 | 0.00029516 | 0.00029516 | 0.0 | 0.00 Modify | 0.001375 | 0.001375 | 0.001375 | 0.0 | 0.01 Other | | 0.5872 | | | 4.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43396 ave 43396 max 43396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43396 Ave neighs/atom = 374.103 Neighbor list builds = 136 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 : 1918665 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1918665 -405.02633 -405.02633 -237.80532 125.97496 291.68439 -1131.0753 -405.02633 0 1918700 -405.03004 -405.03004 -54.856736 -72.973506 -213.11654 121.51983 -405.03004 0 1918800 -405.03035 -405.03035 9.2179834 13.810677 29.205142 -15.361868 -405.03035 0 1918900 -405.03038 -405.03038 -1.5589592 0.29140488 5.2707411 -10.239023 -405.03038 0 1919000 -405.03038 -405.03038 -1.4708054 -3.6223384 -3.6690129 2.8789352 -405.03038 0 1919100 -405.03038 -405.03038 -0.021381426 -0.00092935985 0.25563942 -0.31885434 -405.03038 0 1919200 -405.03038 -405.03038 -0.27055416 -1.5825585 -0.57235066 1.3432466 -405.03038 0 1919300 -405.03038 -405.03038 0.19622186 0.031082933 0.36371233 0.1938703 -405.03038 0 1919400 -405.03038 -405.03038 0.11242335 0.099702206 -0.00058490059 0.23815275 -405.03038 0 1919500 -405.03038 -405.03038 0.015056221 0.029679858 0.0067626487 0.0087261563 -405.03038 0 1919600 -405.03038 -405.03038 -2.8476291e-06 1.1318367e-05 4.2043307e-05 -6.1904561e-05 -405.03038 0 1919700 -405.03038 -405.03038 5.4135075e-09 -4.5685924e-07 -1.4736387e-07 6.2046363e-07 -405.03038 0 1919725 -405.03038 -405.03038 2.1850115e-08 -1.4977935e-07 4.8464614e-07 -2.6931645e-07 -405.03038 0 Loop time of 22.9827 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 = -405.026329285 -405.030378664 -405.030378664 Force two-norm initial, final = 1.05225 6.56141e-10 Force max component initial, final = 0.965785 4.13703e-10 Final line search alpha, max atom move = 1 4.13703e-10 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.168 | 19.168 | 19.168 | 0.0 | 83.40 Neigh | 1.732 | 1.732 | 1.732 | 0.0 | 7.54 Comm | 0.50262 | 0.50262 | 0.50262 | 0.0 | 2.19 Output | 0.00052118 | 0.00052118 | 0.00052118 | 0.0 | 0.00 Modify | 0.0024998 | 0.0024998 | 0.0024998 | 0.0 | 0.01 Other | | 1.577 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43404 ave 43404 max 43404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43404 Ave neighs/atom = 374.172 Neighbor list builds = 208 Dangerous builds = 134 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1919725 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1919725 -405.12489 -405.12489 -197.10516 -65.247589 341.13117 -867.19908 -405.12489 0 1919800 -405.12719 -405.12719 -52.818702 -52.131778 -154.51847 48.194141 -405.12719 0 1919900 -405.12728 -405.12728 7.3304362 -2.7297121 16.291391 8.4296297 -405.12728 0 1920000 -405.12728 -405.12728 2.9671288 2.8788324 4.0663022 1.9562518 -405.12728 0 1920100 -405.12728 -405.12728 2.136319 4.2704389 1.6228113 0.51570684 -405.12728 0 1920200 -405.12729 -405.12729 -0.12593576 -0.23013439 -0.1817202 0.034047327 -405.12729 0 1920300 -405.12729 -405.12729 -0.031792893 -0.00042515674 -0.025685934 -0.069267588 -405.12729 0 1920400 -405.12729 -405.12729 0.0062843088 0.0064708717 -0.0031879969 0.015570052 -405.12729 0 1920500 -405.12729 -405.12729 -7.8882602e-05 1.3200289e-05 -0.00017136763 -7.8480461e-05 -405.12729 0 1920600 -405.12729 -405.12729 -2.7653821e-09 -3.1640015e-09 -2.4442199e-09 -2.6879249e-09 -405.12729 0 1920614 -405.12729 -405.12729 -1.5553907e-08 -6.6437538e-09 -8.085069e-09 -3.1932897e-08 -405.12729 0 Loop time of 18.7507 on 1 procs for 889 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.124894617 -405.12728528 -405.12728528 Force two-norm initial, final = 0.833456 2.88e-11 Force max component initial, final = 0.740323 2.72651e-11 Final line search alpha, max atom move = 1 2.72651e-11 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.304 | 16.304 | 16.304 | 0.0 | 86.95 Neigh | 0.79817 | 0.79817 | 0.79817 | 0.0 | 4.26 Comm | 0.33611 | 0.33611 | 0.33611 | 0.0 | 1.79 Output | 0.00047231 | 0.00047231 | 0.00047231 | 0.0 | 0.00 Modify | 0.0020936 | 0.0020936 | 0.0020936 | 0.0 | 0.01 Other | | 1.31 | | | 6.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43400 ave 43400 max 43400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43400 Ave neighs/atom = 374.138 Neighbor list builds = 112 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1920614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1920614 -405.18661 -405.18661 -109.5248 -240.92856 420.29135 -507.93718 -405.18661 0 1920700 -405.18754 -405.18754 1.7737945 -5.6900418 -11.544939 22.556364 -405.18754 0 1920800 -405.18755 -405.18755 3.2383137 3.1948562 3.1652211 3.3548636 -405.18755 0 1920900 -405.18755 -405.18755 1.1897796 2.0317948 2.1789938 -0.64144976 -405.18755 0 1921000 -405.18755 -405.18755 -2.6164063 -2.6446907 -1.6422675 -3.5622607 -405.18755 0 1921100 -405.18755 -405.18755 -1.2830727 -0.72555281 -1.7202031 -1.4034624 -405.18755 0 1921165 -405.18755 -405.18755 0.027225247 -0.058249736 0.12326122 0.016664252 -405.18755 0 Loop time of 11.9192 on 1 procs for 551 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.18661276 -405.187554868 -405.187554868 Force two-norm initial, final = 0.617838 0.000168634 Force max component initial, final = 0.433554 0.000105179 Final line search alpha, max atom move = 1 0.000105179 Iterations, force evaluations = 551 1102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.074 | 10.074 | 10.074 | 0.0 | 84.52 Neigh | 0.9082 | 0.9082 | 0.9082 | 0.0 | 7.62 Comm | 0.2713 | 0.2713 | 0.2713 | 0.0 | 2.28 Output | 0.00022101 | 0.00022101 | 0.00022101 | 0.0 | 0.00 Modify | 0.0013177 | 0.0013177 | 0.0013177 | 0.0 | 0.01 Other | | 0.6637 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43400 ave 43400 max 43400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43400 Ave neighs/atom = 374.138 Neighbor list builds = 108 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1921165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1921165 -405.20925 -405.20925 -41.958842 -405.85653 468.40121 -188.4212 -405.20925 0 1921200 -405.20946 -405.20946 -0.59483003 -2.8729841 -0.57003587 1.6585299 -405.20946 0 1921300 -405.20947 -405.20947 0.29328687 1.5394955 -2.1659289 1.506294 -405.20947 0 1921400 -405.20947 -405.20947 0.64676907 1.4750559 -0.37064268 0.83589402 -405.20947 0 1921500 -405.20947 -405.20947 0.54721676 0.60031727 0.61339961 0.42793341 -405.20947 0 1921600 -405.20947 -405.20947 0.004083578 0.0079637163 0.0021119133 0.0021751045 -405.20947 0 1921700 -405.20947 -405.20947 -1.5985956e-05 -0.0009911296 -0.0013361698 0.0022793416 -405.20947 0 1921795 -405.20947 -405.20947 -1.4999891e-07 -4.2528149e-06 -2.4849761e-06 6.2877943e-06 -405.20947 0 Loop time of 12.9164 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 = -405.20924904 -405.209474389 -405.209474389 Force two-norm initial, final = 0.55603 1.17221e-08 Force max component initial, final = 0.399772 5.36672e-09 Final line search alpha, max atom move = 1 5.36672e-09 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.564 | 11.564 | 11.564 | 0.0 | 89.53 Neigh | 0.26373 | 0.26373 | 0.26373 | 0.0 | 2.04 Comm | 0.3444 | 0.3444 | 0.3444 | 0.0 | 2.67 Output | 0.00028276 | 0.00028276 | 0.00028276 | 0.0 | 0.00 Modify | 0.0015111 | 0.0015111 | 0.0015111 | 0.0 | 0.01 Other | | 0.7428 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43411 ave 43411 max 43411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43411 Ave neighs/atom = 374.233 Neighbor list builds = 34 Dangerous builds = 18 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1921795 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1921795 -405.19606 -405.19606 35.716864 -519.21309 498.03189 128.33179 -405.19606 0 1921800 -405.19623 -405.19623 117.29358 164.15738 144.25098 43.472374 -405.19623 0 1921900 -405.19626 -405.19626 1.0157727 5.6323875 -8.1930734 5.608004 -405.19626 0 1922000 -405.19626 -405.19626 -2.4363439 -4.6623851 -2.9488862 0.3022397 -405.19626 0 1922100 -405.19626 -405.19626 -1.0619886 -1.3450458 -0.062423755 -1.7784963 -405.19626 0 1922155 -405.19626 -405.19626 0.26263457 0.27629494 0.34077408 0.17083468 -405.19626 0 Loop time of 7.42961 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 = -405.196064719 -405.196261698 -405.196261698 Force two-norm initial, final = 0.625215 0.00044572 Force max component initial, final = 0.443123 0.000290763 Final line search alpha, max atom move = 0.0625 1.81727e-05 Iterations, force evaluations = 360 726 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.682 | 6.682 | 6.682 | 0.0 | 89.94 Neigh | 0.12977 | 0.12977 | 0.12977 | 0.0 | 1.75 Comm | 0.12923 | 0.12923 | 0.12923 | 0.0 | 1.74 Output | 0.00022817 | 0.00022817 | 0.00022817 | 0.0 | 0.00 Modify | 0.00084877 | 0.00084877 | 0.00084877 | 0.0 | 0.01 Other | | 0.4876 | | | 6.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43400 ave 43400 max 43400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43400 Ave neighs/atom = 374.138 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 : 1922155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1922155 -405.15411 -405.15411 89.714762 -618.29299 504.17252 383.26475 -405.15411 0 1922200 -405.15477 -405.15477 -15.97379 -9.119353 -11.233445 -27.568572 -405.15477 0 1922300 -405.1548 -405.1548 -3.1430533 -7.3129232 -6.3370169 4.2207802 -405.1548 0 1922400 -405.1548 -405.1548 2.7046373 4.7024017 -0.20776837 3.6192787 -405.1548 0 1922500 -405.1548 -405.1548 -2.5813752 -2.6233988 -2.5672703 -2.5534564 -405.1548 0 1922600 -405.1548 -405.1548 -0.10351773 -0.25494035 -0.12691643 0.071303579 -405.1548 0 1922700 -405.1548 -405.1548 -0.030481134 -0.066010953 -0.073329 0.047896551 -405.1548 0 1922783 -405.1548 -405.1548 -0.00060067801 0.00051911624 -0.0010166152 -0.0013045351 -405.1548 0 Loop time of 13.193 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 = -405.154109827 -405.154804828 -405.154804828 Force two-norm initial, final = 0.763401 2.14071e-06 Force max component initial, final = 0.527697 1.11346e-06 Final line search alpha, max atom move = 1 1.11346e-06 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.342 | 11.342 | 11.342 | 0.0 | 85.97 Neigh | 0.64728 | 0.64728 | 0.64728 | 0.0 | 4.91 Comm | 0.30781 | 0.30781 | 0.30781 | 0.0 | 2.33 Output | 0.00029683 | 0.00029683 | 0.00029683 | 0.0 | 0.00 Modify | 0.021884 | 0.021884 | 0.021884 | 0.0 | 0.17 Other | | 0.8742 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 Neighbor list builds = 78 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1922783 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1922783 -405.09269 -405.09269 109.03419 -696.38964 486.5366 536.95563 -405.09269 0 1922800 -405.09366 -405.09366 -15.036745 22.813506 -34.306644 -33.617097 -405.09366 0 1922900 -405.09381 -405.09381 6.021723 21.286004 1.3164263 -4.5372616 -405.09381 0 1923000 -405.09381 -405.09381 0.18911651 -0.24193301 0.090161033 0.71912151 -405.09381 0 1923100 -405.09381 -405.09381 -0.26243866 -0.55659177 -0.14426048 -0.086463744 -405.09381 0 1923200 -405.09381 -405.09381 0.0075571462 0.0019698038 -0.09949744 0.12019907 -405.09381 0 1923297 -405.09381 -405.09381 0.076655572 0.056208773 0.13846983 0.035288118 -405.09381 0 Loop time of 10.6931 on 1 procs for 514 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.092691191 -405.093811052 -405.093811052 Force two-norm initial, final = 0.872344 0.000149528 Force max component initial, final = 0.594458 0.000118182 Final line search alpha, max atom move = 1 0.000118182 Iterations, force evaluations = 514 1028 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3347 | 9.3347 | 9.3347 | 0.0 | 87.30 Neigh | 0.4064 | 0.4064 | 0.4064 | 0.0 | 3.80 Comm | 0.30426 | 0.30426 | 0.30426 | 0.0 | 2.85 Output | 0.016551 | 0.016551 | 0.016551 | 0.0 | 0.15 Modify | 0.0011578 | 0.0011578 | 0.0011578 | 0.0 | 0.01 Other | | 0.6301 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43390 ave 43390 max 43390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43390 Ave neighs/atom = 374.052 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 : 1923297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1923297 -405.15767 -405.15767 -113.95052 15.02199 195.34933 -552.22287 -405.15767 0 1923300 -405.15806 -405.15806 -128.69935 508.17222 -500.91843 -393.35184 -405.15806 0 1923400 -405.15871 -405.15871 8.6582252 -2.9162845 10.337028 18.553932 -405.15871 0 1923500 -405.15872 -405.15872 -0.64312776 2.5405531 -4.3433655 -0.12657087 -405.15872 0 1923600 -405.15872 -405.15872 -1.4653826 0.56544349 -0.67449123 -4.2871 -405.15872 0 1923700 -405.15872 -405.15872 -0.4920626 -0.32557574 -0.7049432 -0.44566886 -405.15872 0 1923800 -405.15872 -405.15872 0.099699081 0.029426284 0.086284999 0.18338596 -405.15872 0 1923900 -405.15872 -405.15872 -0.038269745 0.01507541 -0.034859457 -0.095025187 -405.15872 0 1924000 -405.15872 -405.15872 0.036501657 0.11786993 0.06294817 -0.071313132 -405.15872 0 1924100 -405.15872 -405.15872 -0.006716788 0.006328885 -0.0071474567 -0.019331792 -405.15872 0 1924110 -405.15872 -405.15872 -0.0034520415 -0.0069848223 -0.0039580954 0.00058679317 -405.15872 0 Loop time of 16.7046 on 1 procs for 813 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.157667091 -405.158715413 -405.158715413 Force two-norm initial, final = 0.525578 1.18751e-05 Force max component initial, final = 0.471436 5.96245e-06 Final line search alpha, max atom move = 1 5.96245e-06 Iterations, force evaluations = 813 1626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.615 | 14.615 | 14.615 | 0.0 | 87.49 Neigh | 0.62041 | 0.62041 | 0.62041 | 0.0 | 3.71 Comm | 0.44373 | 0.44373 | 0.44373 | 0.0 | 2.66 Output | 0.0004611 | 0.0004611 | 0.0004611 | 0.0 | 0.00 Modify | 0.0019298 | 0.0019298 | 0.0019298 | 0.0 | 0.01 Other | | 1.023 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43386 ave 43386 max 43386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43386 Ave neighs/atom = 374.017 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1924110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1924110 -405.09307 -405.09307 110.97677 -704.94953 492.12371 545.75611 -405.09307 0 1924200 -405.09426 -405.09426 2.3853396 -1.7264322 4.3942893 4.4881617 -405.09426 0 1924300 -405.09427 -405.09427 1.4228443 0.32774661 0.27156632 3.6692199 -405.09427 0 1924400 -405.09427 -405.09427 0.55539651 -0.3598995 -0.47486572 2.5009548 -405.09427 0 1924500 -405.09427 -405.09427 0.31070335 0.35901219 0.3407686 0.23232928 -405.09427 0 1924600 -405.09427 -405.09427 0.11185961 0.10653822 0.11185847 0.11718216 -405.09427 0 1924700 -405.09427 -405.09427 -0.018767548 -0.01612234 -0.041423963 0.0012436608 -405.09427 0 1924711 -405.09427 -405.09427 -0.023768501 0.04011373 0.13851374 -0.24993297 -405.09427 0 Loop time of 12.4227 on 1 procs for 601 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.093068243 -405.094268094 -405.094268094 Force two-norm initial, final = 0.884832 0.000246785 Force max component initial, final = 0.601761 0.000213325 Final line search alpha, max atom move = 1 0.000213325 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.77 | 10.77 | 10.77 | 0.0 | 86.70 Neigh | 0.51967 | 0.51967 | 0.51967 | 0.0 | 4.18 Comm | 0.28238 | 0.28238 | 0.28238 | 0.0 | 2.27 Output | 0.00028682 | 0.00028682 | 0.00028682 | 0.0 | 0.00 Modify | 0.0013473 | 0.0013473 | 0.0013473 | 0.0 | 0.01 Other | | 0.8491 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 57 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1924711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1924711 -405.02539 -405.02539 130.75052 -643.20866 440.35927 595.10096 -405.02539 0 1924800 -405.02666 -405.02666 -1.9748344 4.3923022 1.2994632 -11.616269 -405.02666 0 1924900 -405.02667 -405.02667 0.16959379 2.3555919 0.35748048 -2.204291 -405.02667 0 1925000 -405.02667 -405.02667 -0.15863138 -0.82039454 -0.1584848 0.5029852 -405.02667 0 1925100 -405.02667 -405.02667 0.033303562 0.02255024 0.060177073 0.017183372 -405.02667 0 1925171 -405.02667 -405.02667 0.0007455455 0.0060886654 0.0025320636 -0.0063840925 -405.02667 0 Loop time of 9.49856 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 = -405.025394185 -405.026666098 -405.026666098 Force two-norm initial, final = 0.855058 3.16963e-05 Force max component initial, final = 0.549111 6.99314e-06 Final line search alpha, max atom move = 1 6.99314e-06 Iterations, force evaluations = 460 920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2728 | 8.2728 | 8.2728 | 0.0 | 87.10 Neigh | 0.40007 | 0.40007 | 0.40007 | 0.0 | 4.21 Comm | 0.24512 | 0.24512 | 0.24512 | 0.0 | 2.58 Output | 0.016543 | 0.016543 | 0.016543 | 0.0 | 0.17 Modify | 0.0010417 | 0.0010417 | 0.0010417 | 0.0 | 0.01 Other | | 0.563 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43386 ave 43386 max 43386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43386 Ave neighs/atom = 374.017 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 : 1925171 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1925171 -404.96263 -404.96263 119.45125 -567.78691 344.29042 581.85026 -404.96263 0 1925200 -404.96362 -404.96362 35.009951 43.951776 8.7336056 52.344471 -404.96362 0 1925300 -404.9637 -404.9637 7.6858285 10.25493 6.887586 5.9149695 -404.9637 0 1925400 -404.9637 -404.9637 0.60644433 1.6321434 2.0650436 -1.8778539 -404.9637 0 1925500 -404.9637 -404.9637 -0.34897236 -0.29981121 0.9768002 -1.7239061 -404.9637 0 1925600 -404.9637 -404.9637 1.0492309 1.328258 0.63451535 1.1849193 -404.9637 0 1925700 -404.9637 -404.9637 -0.094796153 -0.078109 -0.1224638 -0.083815658 -404.9637 0 1925800 -404.9637 -404.9637 0.012681965 0.0031302784 0.0011803752 0.03373524 -404.9637 0 1925900 -404.9637 -404.9637 -0.00026094993 0.00014162931 -0.00062316457 -0.00030131453 -404.9637 0 1926000 -404.9637 -404.9637 -8.7708203e-08 2.1017556e-07 1.6592154e-07 -6.3922171e-07 -404.9637 0 1926080 -404.9637 -404.9637 -4.5799652e-08 -1.8197656e-07 -4.3568063e-08 8.8145665e-08 -404.9637 0 Loop time of 19.2313 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 = -404.962632286 -404.963700753 -404.963700753 Force two-norm initial, final = 0.77081 1.78602e-10 Force max component initial, final = 0.496783 1.55427e-10 Final line search alpha, max atom move = 1 1.55427e-10 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.516 | 16.516 | 16.516 | 0.0 | 85.88 Neigh | 0.97871 | 0.97871 | 0.97871 | 0.0 | 5.09 Comm | 0.52833 | 0.52833 | 0.52833 | 0.0 | 2.75 Output | 0.00045061 | 0.00045061 | 0.00045061 | 0.0 | 0.00 Modify | 0.0021298 | 0.0021298 | 0.0021298 | 0.0 | 0.01 Other | | 1.206 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 134 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1926080 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1926080 -404.91059 -404.91059 96.430883 -451.83668 269.26976 471.85956 -404.91059 0 1926100 -404.91124 -404.91124 11.037863 12.058228 41.149728 -20.094367 -404.91124 0 1926200 -404.9113 -404.9113 -0.95767196 -0.20490861 -2.9029551 0.23484783 -404.9113 0 1926300 -404.91131 -404.91131 -0.57230529 -0.30590671 -0.92228937 -0.48871981 -404.91131 0 1926400 -404.91131 -404.91131 1.9313656 2.3517522 2.2220644 1.2202801 -404.91131 0 1926500 -404.91131 -404.91131 0.26194432 0.095053709 -0.20428903 0.89506829 -404.91131 0 1926600 -404.91131 -404.91131 -0.142004 -0.22243057 -0.14990735 -0.05367409 -404.91131 0 1926700 -404.91131 -404.91131 0.0088377023 0.0047783713 0.02055895 0.0011757856 -404.91131 0 1926800 -404.91131 -404.91131 0.00030870262 0.00088579127 0.0019384979 -0.0018981813 -404.91131 0 1926866 -404.91131 -404.91131 -3.6166517e-07 -9.844795e-07 1.4296195e-07 -2.4347796e-07 -404.91131 0 Loop time of 15.9939 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 = -404.910590034 -404.911305236 -404.911305236 Force two-norm initial, final = 0.61794 8.87935e-10 Force max component initial, final = 0.40291 8.40863e-10 Final line search alpha, max atom move = 1 8.40863e-10 Iterations, force evaluations = 786 1572 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.27 | 14.27 | 14.27 | 0.0 | 89.22 Neigh | 0.33309 | 0.33309 | 0.33309 | 0.0 | 2.08 Comm | 0.42663 | 0.42663 | 0.42663 | 0.0 | 2.67 Output | 0.020841 | 0.020841 | 0.020841 | 0.0 | 0.13 Modify | 0.018118 | 0.018118 | 0.018118 | 0.0 | 0.11 Other | | 0.9251 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43398 ave 43398 max 43398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43398 Ave neighs/atom = 374.121 Neighbor list builds = 40 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1926866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1926866 -404.87345 -404.87345 83.301721 -296.56748 194.31776 352.15488 -404.87345 0 1926900 -404.87381 -404.87381 -20.066015 -39.105165 -13.237217 -7.8556624 -404.87381 0 1927000 -404.87383 -404.87383 -0.59467207 -2.364767 0.83717287 -0.25642209 -404.87383 0 1927100 -404.87383 -404.87383 0.55953354 0.4141122 0.5353563 0.72913211 -404.87383 0 1927200 -404.87383 -404.87383 -0.45311193 -0.70935064 -0.86722319 0.21723804 -404.87383 0 1927300 -404.87383 -404.87383 -0.00087073045 0.0057658457 0.0060112085 -0.014389246 -404.87383 0 1927400 -404.87383 -404.87383 -0.00072175699 0.0043918689 -0.006471602 -8.5537827e-05 -404.87383 0 1927500 -404.87383 -404.87383 1.9499878e-09 -3.2382898e-07 3.0776128e-07 2.1917665e-08 -404.87383 0 1927576 -404.87383 -404.87383 8.7765403e-09 7.1816317e-09 2.7580506e-09 1.6389939e-08 -404.87383 0 Loop time of 14.4812 on 1 procs for 710 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.873454171 -404.873831461 -404.873831461 Force two-norm initial, final = 0.437409 1.80377e-11 Force max component initial, final = 0.30072 1.39954e-11 Final line search alpha, max atom move = 1 1.39954e-11 Iterations, force evaluations = 710 1420 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.953 | 12.953 | 12.953 | 0.0 | 89.44 Neigh | 0.30101 | 0.30101 | 0.30101 | 0.0 | 2.08 Comm | 0.29809 | 0.29809 | 0.29809 | 0.0 | 2.06 Output | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.00 Modify | 0.0016544 | 0.0016544 | 0.0016544 | 0.0 | 0.01 Other | | 0.9275 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43422 ave 43422 max 43422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43422 Ave neighs/atom = 374.328 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 : 1927576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1927576 -404.85394 -404.85394 46.258857 -138.94425 88.1754 189.54542 -404.85394 0 1927600 -404.85403 -404.85403 3.9535686 2.1188139 12.955048 -3.2131566 -404.85403 0 1927700 -404.85405 -404.85405 -5.7178547 -4.9930245 -9.8372974 -2.3232423 -404.85405 0 1927800 -404.85405 -404.85405 -0.042411798 0.63186144 -0.24449974 -0.5145971 -404.85405 0 1927900 -404.85405 -404.85405 -0.022528823 -0.022008396 0.78988634 -0.83546441 -404.85405 0 1928000 -404.85405 -404.85405 0.015192729 0.063073457 -0.017154014 -0.00034125665 -404.85405 0 1928100 -404.85405 -404.85405 0.00092891998 0.00093285286 0.00091298747 0.00094091961 -404.85405 0 1928200 -404.85405 -404.85405 2.8439179e-07 -6.908757e-07 1.9846422e-06 -4.4059115e-07 -404.85405 0 1928300 -404.85405 -404.85405 1.0100649e-08 1.1390934e-08 1.1255879e-08 7.655136e-09 -404.85405 0 1928347 -404.85405 -404.85405 1.1128494e-09 9.9762217e-09 6.5271574e-09 -1.3164831e-08 -404.85405 0 Loop time of 15.7364 on 1 procs for 771 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.853941025 -404.854046 -404.854046 Force two-norm initial, final = 0.22032 1.5356e-11 Force max component initial, final = 0.161872 1.12425e-11 Final line search alpha, max atom move = 1 1.12425e-11 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.176 | 14.176 | 14.176 | 0.0 | 90.08 Neigh | 0.39943 | 0.39943 | 0.39943 | 0.0 | 2.54 Comm | 0.24201 | 0.24201 | 0.24201 | 0.0 | 1.54 Output | 0.00041103 | 0.00041103 | 0.00041103 | 0.0 | 0.00 Modify | 0.0017481 | 0.0017481 | 0.0017481 | 0.0 | 0.01 Other | | 0.9167 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 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 : 1928347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1928347 -404.85328 -404.85328 12.931542 14.551403 3.6700144 20.57321 -404.85328 0 1928400 -404.85329 -404.85329 -1.5747798 0.34591963 -4.2271884 -0.84307064 -404.85329 0 1928500 -404.85329 -404.85329 -0.31491305 -0.70955467 -0.80782245 0.57263798 -404.85329 0 1928600 -404.85329 -404.85329 -1.384753 -0.50619277 -2.5072998 -1.1407665 -404.85329 0 1928700 -404.85329 -404.85329 0.38598052 0.638643 0.46779975 0.051498802 -404.85329 0 1928800 -404.85329 -404.85329 0.19039482 -0.03350667 -0.01793176 0.62262288 -404.85329 0 1928900 -404.85329 -404.85329 -0.004654008 -0.012425037 -0.010009709 0.008472722 -404.85329 0 1929000 -404.85329 -404.85329 0.015345121 0.01427125 0.014706551 0.017057563 -404.85329 0 1929100 -404.85329 -404.85329 7.3717844e-07 0.00017702502 -0.00014727082 -2.7542667e-05 -404.85329 0 1929200 -404.85329 -404.85329 -1.4068368e-08 -1.2497849e-08 -1.2068145e-08 -1.7639111e-08 -404.85329 0 1929263 -404.85329 -404.85329 4.2004038e-09 -2.4945526e-09 -2.2443924e-09 1.7340156e-08 -404.85329 0 Loop time of 18.3901 on 1 procs for 916 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.853282924 -404.853292991 -404.853292991 Force two-norm initial, final = 0.026277 1.57121e-11 Force max component initial, final = 0.0175702 1.48091e-11 Final line search alpha, max atom move = 1 1.48091e-11 Iterations, force evaluations = 916 1832 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.86 | 16.86 | 16.86 | 0.0 | 91.68 Neigh | 0.053619 | 0.053619 | 0.053619 | 0.0 | 0.29 Comm | 0.34075 | 0.34075 | 0.34075 | 0.0 | 1.85 Output | 0.00043058 | 0.00043058 | 0.00043058 | 0.0 | 0.00 Modify | 0.018475 | 0.018475 | 0.018475 | 0.0 | 0.10 Other | | 1.116 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43458 ave 43458 max 43458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43458 Ave neighs/atom = 374.638 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 : 1929263 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1929263 -404.87162 -404.87162 -42.265003 142.38755 -96.485786 -172.69677 -404.87162 0 1929300 -404.87171 -404.87171 -9.0397048 -4.1180691 -17.495618 -5.5054275 -404.87171 0 1929400 -404.87172 -404.87172 -7.5760766 -7.7201749 -5.7909526 -9.2171023 -404.87172 0 1929500 -404.87172 -404.87172 -0.9519149 -1.1892982 -1.5426727 -0.12377376 -404.87172 0 1929600 -404.87172 -404.87172 -0.1712659 -0.35038577 -0.31063498 0.14722305 -404.87172 0 1929700 -404.87172 -404.87172 0.038124591 0.0047186612 0.047227125 0.062427986 -404.87172 0 1929794 -404.87172 -404.87172 -0.065345473 -0.1793275 -0.039671326 0.022962409 -404.87172 0 Loop time of 11.238 on 1 procs for 531 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 = -404.871616759 -404.871718782 -404.871718782 Force two-norm initial, final = 0.214166 0.000178342 Force max component initial, final = 0.14749 0.000153138 Final line search alpha, max atom move = 1 0.000153138 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8808 | 9.8808 | 9.8808 | 0.0 | 87.92 Neigh | 0.43374 | 0.43374 | 0.43374 | 0.0 | 3.86 Comm | 0.24498 | 0.24498 | 0.24498 | 0.0 | 2.18 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.00 Modify | 0.021538 | 0.021538 | 0.021538 | 0.0 | 0.19 Other | | 0.6567 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43436 ave 43436 max 43436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43436 Ave neighs/atom = 374.448 Neighbor list builds = 53 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1929794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1929794 -404.90771 -404.90771 -85.699169 276.05979 -196.99359 -336.1637 -404.90771 0 1929800 -404.90795 -404.90795 -62.184512 -87.448353 -9.8217285 -89.283454 -404.90795 0 1929900 -404.90806 -404.90806 0.56831731 3.3568197 10.025781 -11.677649 -404.90806 0 1930000 -404.90807 -404.90807 -5.4951008 -5.1015245 -6.6471218 -4.7366561 -404.90807 0 1930100 -404.90807 -404.90807 -0.30488336 -0.7888445 0.51797837 -0.64378395 -404.90807 0 1930200 -404.90807 -404.90807 -0.1225864 -0.22895884 0.026415672 -0.16521603 -404.90807 0 1930300 -404.90807 -404.90807 -0.0060456522 -0.0013419642 -0.038893048 0.022098056 -404.90807 0 1930400 -404.90807 -404.90807 -0.0021097286 -0.0014987249 -0.0030478206 -0.0017826403 -404.90807 0 1930429 -404.90807 -404.90807 0.00035115821 0.006542637 -0.0021719828 -0.0033171796 -404.90807 0 Loop time of 13.3672 on 1 procs for 635 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.907707287 -404.908071078 -404.908071078 Force two-norm initial, final = 0.418545 6.56517e-06 Force max component initial, final = 0.287088 5.58637e-06 Final line search alpha, max atom move = 1 5.58637e-06 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.478 | 11.478 | 11.478 | 0.0 | 85.86 Neigh | 0.62338 | 0.62338 | 0.62338 | 0.0 | 4.66 Comm | 0.33292 | 0.33292 | 0.33292 | 0.0 | 2.49 Output | 0.041167 | 0.041167 | 0.041167 | 0.0 | 0.31 Modify | 0.0014305 | 0.0014305 | 0.0014305 | 0.0 | 0.01 Other | | 0.8907 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43460 ave 43460 max 43460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43460 Ave neighs/atom = 374.655 Neighbor list builds = 78 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1930429 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1930429 -404.95885 -404.95885 -110.97844 414.35002 -269.9164 -477.36894 -404.95885 0 1930500 -404.95955 -404.95955 8.9495438 -9.6956198 8.0036 28.540651 -404.95955 0 1930600 -404.95957 -404.95957 -6.1667301 -8.587982 -12.556278 2.6440691 -404.95957 0 1930700 -404.95957 -404.95957 0.039335825 -0.34607531 2.4187243 -1.9546415 -404.95957 0 1930800 -404.95957 -404.95957 -0.10707692 -0.47940645 -0.26218208 0.42035776 -404.95957 0 1930900 -404.95957 -404.95957 -0.13427813 -0.2495177 -0.19529282 0.04197613 -404.95957 0 1931000 -404.95957 -404.95957 0.077322202 -0.017233722 0.13430534 0.11489498 -404.95957 0 1931100 -404.95957 -404.95957 0.0017070555 -0.010607862 0.0047094407 0.011019587 -404.95957 0 1931200 -404.95957 -404.95957 -0.0002014811 -0.00033644664 -0.00032612787 5.8131196e-05 -404.95957 0 1931300 -404.95957 -404.95957 1.5950319e-08 2.8279365e-08 -1.0977254e-08 3.0548845e-08 -404.95957 0 1931360 -404.95957 -404.95957 -6.3419233e-09 -2.6735805e-09 -1.1250772e-08 -5.1014171e-09 -404.95957 0 Loop time of 19.8145 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 = -404.958851564 -404.959571004 -404.959571004 Force two-norm initial, final = 0.60133 1.49277e-11 Force max component initial, final = 0.40765 9.60797e-12 Final line search alpha, max atom move = 1 9.60797e-12 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.975 | 16.975 | 16.975 | 0.0 | 85.67 Neigh | 1.06 | 1.06 | 1.06 | 0.0 | 5.35 Comm | 0.5708 | 0.5708 | 0.5708 | 0.0 | 2.88 Output | 0.00041747 | 0.00041747 | 0.00041747 | 0.0 | 0.00 Modify | 0.002142 | 0.002142 | 0.002142 | 0.0 | 0.01 Other | | 1.207 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43480 ave 43480 max 43480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43480 Ave neighs/atom = 374.828 Neighbor list builds = 134 Dangerous builds = 79 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1931360 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1931360 -405.02066 -405.02066 -108.65847 555.87822 -334.43388 -547.41974 -405.02066 0 1931400 -405.02162 -405.02162 -7.1042432 -31.741793 3.8531557 6.5759081 -405.02162 0 1931500 -405.02168 -405.02168 -5.6696583 -11.57435 -1.8632758 -3.5713488 -405.02168 0 1931600 -405.02168 -405.02168 -1.3501415 -2.1555387 -1.0740155 -0.82087026 -405.02168 0 1931700 -405.02168 -405.02168 -0.0084794457 1.9860094 0.16300068 -2.1744484 -405.02168 0 1931800 -405.02168 -405.02168 0.015240066 -0.0097229686 -0.15248928 0.20793245 -405.02168 0 1931900 -405.02168 -405.02168 -0.0032475579 0.05660455 -0.052842609 -0.013504614 -405.02168 0 1932000 -405.02168 -405.02168 0.0063730438 0.0038651555 0.031006381 -0.015752405 -405.02168 0 1932100 -405.02168 -405.02168 0.0073695814 -0.0094259713 0.011193213 0.020341502 -405.02168 0 1932200 -405.02168 -405.02168 4.4005644e-07 -3.8687768e-07 3.4997657e-07 1.3570704e-06 -405.02168 0 1932300 -405.02168 -405.02168 -1.7276185e-08 -5.4773227e-08 2.2329131e-08 -1.9384459e-08 -405.02168 0 1932400 -405.02168 -405.02168 4.0140097e-10 4.0846395e-09 -2.7878424e-09 -9.2594161e-11 -405.02168 0 1932415 -405.02168 -405.02168 -3.6478048e-09 -2.6215567e-08 4.1037139e-09 1.1168439e-08 -405.02168 0 Loop time of 21.9125 on 1 procs for 1055 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.020661952 -405.021682611 -405.021682611 Force two-norm initial, final = 0.741276 2.52855e-11 Force max component initial, final = 0.474651 2.23769e-11 Final line search alpha, max atom move = 1 2.23769e-11 Iterations, force evaluations = 1055 2110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.08 | 19.08 | 19.08 | 0.0 | 87.07 Neigh | 0.88068 | 0.88068 | 0.88068 | 0.0 | 4.02 Comm | 0.59763 | 0.59763 | 0.59763 | 0.0 | 2.73 Output | 0.0209 | 0.0209 | 0.0209 | 0.0 | 0.10 Modify | 0.022816 | 0.022816 | 0.022816 | 0.0 | 0.10 Other | | 1.31 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43512 ave 43512 max 43512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43512 Ave neighs/atom = 375.103 Neighbor list builds = 92 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1932415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1932415 -405.08751 -405.08751 -133.09036 621.46449 -420.19383 -600.54175 -405.08751 0 1932500 -405.08873 -405.08873 -9.3289653 -10.202388 3.5333011 -21.317809 -405.08873 0 1932600 -405.08873 -405.08873 0.13949437 -2.9937459 0.83114983 2.5810791 -405.08873 0 1932700 -405.08873 -405.08873 -0.64105298 -0.38638563 -2.7888919 1.2521186 -405.08873 0 1932800 -405.08873 -405.08873 0.49827568 0.6710217 0.65151778 0.17228756 -405.08873 0 1932900 -405.08873 -405.08873 -0.0012219706 0.035535978 -0.049333682 0.010131792 -405.08873 0 1933000 -405.08873 -405.08873 -0.0012845739 -0.0012031779 -0.0012975592 -0.0013529845 -405.08873 0 1933100 -405.08873 -405.08873 4.8382464e-06 -0.00014378854 0.00020157135 -4.3268068e-05 -405.08873 0 1933200 -405.08873 -405.08873 4.1428856e-08 -7.3196326e-08 1.6115481e-07 3.6328087e-08 -405.08873 0 1933248 -405.08873 -405.08873 1.2376051e-09 4.2813012e-08 -5.6913022e-08 1.7812825e-08 -405.08873 0 Loop time of 17.2605 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 = -405.087506704 -405.088734295 -405.088734295 Force two-norm initial, final = 0.837376 6.3973e-11 Force max component initial, final = 0.530607 4.85977e-11 Final line search alpha, max atom move = 1 4.85977e-11 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.287 | 15.287 | 15.287 | 0.0 | 88.57 Neigh | 0.53723 | 0.53723 | 0.53723 | 0.0 | 3.11 Comm | 0.29427 | 0.29427 | 0.29427 | 0.0 | 1.70 Output | 0.00040793 | 0.00040793 | 0.00040793 | 0.0 | 0.00 Modify | 0.0018942 | 0.0018942 | 0.0018942 | 0.0 | 0.01 Other | | 1.14 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43536 ave 43536 max 43536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43536 Ave neighs/atom = 375.31 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1933248 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1933248 -405.15175 -405.15175 -111.93887 692.72743 -471.8653 -556.67873 -405.15175 0 1933300 -405.15285 -405.15285 22.044335 1.7489555 14.522934 49.861116 -405.15285 0 1933400 -405.15291 -405.15291 7.8657889 21.131039 5.6461945 -3.1798668 -405.15291 0 1933500 -405.15291 -405.15291 -1.353874 -0.40995884 -4.056244 0.40458097 -405.15291 0 1933600 -405.15291 -405.15291 2.75332 1.2689861 2.1933012 4.7976727 -405.15291 0 1933700 -405.15291 -405.15291 0.25496267 0.42053632 0.86560992 -0.52125823 -405.15291 0 1933800 -405.15291 -405.15291 -0.19791473 -0.20243503 -0.056528479 -0.33478068 -405.15291 0 1933900 -405.15291 -405.15291 0.28439726 0.13559397 0.56120175 0.15639605 -405.15291 0 1934000 -405.15291 -405.15291 -0.0011480655 0.0040406275 -0.004190422 -0.003294402 -405.15291 0 1934003 -405.15291 -405.15291 0.0025328476 0.012274027 0.020827577 -0.025503061 -405.15291 0 Loop time of 16.2181 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 = -405.15174814 -405.152913979 -405.152913979 Force two-norm initial, final = 0.873658 3.71066e-05 Force max component initial, final = 0.59139 2.17748e-05 Final line search alpha, max atom move = 1 2.17748e-05 Iterations, force evaluations = 755 1510 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.7 | 13.7 | 13.7 | 0.0 | 84.47 Neigh | 1.148 | 1.148 | 1.148 | 0.0 | 7.08 Comm | 0.23301 | 0.23301 | 0.23301 | 0.0 | 1.44 Output | 0.00042319 | 0.00042319 | 0.00042319 | 0.0 | 0.00 Modify | 0.0016623 | 0.0016623 | 0.0016623 | 0.0 | 0.01 Other | | 1.135 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43536 ave 43536 max 43536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43536 Ave neighs/atom = 375.31 Neighbor list builds = 122 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 : 1934003 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1934003 -405.2044 -405.2044 -83.521382 687.61036 -516.43949 -421.73501 -405.2044 0 1934100 -405.20524 -405.20524 1.6855509 5.3235142 0.69244113 -0.95930252 -405.20524 0 1934200 -405.20525 -405.20525 -0.12333884 -0.38893104 -1.4073113 1.4262258 -405.20525 0 1934300 -405.20525 -405.20525 -0.3706055 -1.2058209 0.070322852 0.02368154 -405.20525 0 1934400 -405.20525 -405.20525 -0.027731227 -0.023155166 -0.061191531 0.0011530177 -405.20525 0 1934500 -405.20525 -405.20525 0.062166776 0.22171015 -0.10622849 0.071018671 -405.20525 0 1934528 -405.20525 -405.20525 -0.018668872 -0.017904652 -0.023469901 -0.014632063 -405.20525 0 Loop time of 11.0013 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 = -405.204398819 -405.205247277 -405.205247277 Force two-norm initial, final = 0.827944 3.44601e-05 Force max component initial, final = 0.586965 2.00388e-05 Final line search alpha, max atom move = 1 2.00388e-05 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6151 | 9.6151 | 9.6151 | 0.0 | 87.40 Neigh | 0.40427 | 0.40427 | 0.40427 | 0.0 | 3.67 Comm | 0.39092 | 0.39092 | 0.39092 | 0.0 | 3.55 Output | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.00 Modify | 0.017515 | 0.017515 | 0.017515 | 0.0 | 0.16 Other | | 0.5733 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43542 ave 43542 max 43542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43542 Ave neighs/atom = 375.362 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1934528 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1934528 -405.23582 -405.23582 -59.28362 626.97859 -543.50418 -261.32527 -405.23582 0 1934600 -405.23624 -405.23624 -7.4541127 -6.6845936 -0.69347401 -14.984271 -405.23624 0 1934700 -405.23625 -405.23625 4.613116 1.197026 7.3422129 5.3001091 -405.23625 0 1934800 -405.23625 -405.23625 -0.70565178 -3.0537885 -1.9406404 2.8774736 -405.23625 0 1934900 -405.23625 -405.23625 1.8633615 2.1169426 1.8238333 1.6493086 -405.23625 0 1935000 -405.23625 -405.23625 0.28008477 0.16649258 0.16257242 0.5111893 -405.23625 0 1935100 -405.23625 -405.23625 0.059758348 0.066843363 0.050480923 0.061950759 -405.23625 0 1935200 -405.23625 -405.23625 0.094097103 0.028697437 0.18537239 0.068221486 -405.23625 0 1935300 -405.23625 -405.23625 -3.243497e-05 0.00021800689 0.00022677658 -0.00054208837 -405.23625 0 1935400 -405.23625 -405.23625 3.5531861e-08 -6.5041109e-08 1.3490172e-07 3.6734968e-08 -405.23625 0 1935500 -405.23625 -405.23625 -7.1212024e-10 2.4226315e-10 -1.7917199e-09 -5.8690392e-10 -405.23625 0 1935554 -405.23625 -405.23625 5.2651517e-10 2.2037034e-09 1.0197559e-09 -1.6439138e-09 -405.23625 0 Loop time of 21.0546 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 = -405.235821251 -405.236247089 -405.236247089 Force two-norm initial, final = 0.746908 3.97786e-12 Force max component initial, final = 0.535166 1.88023e-12 Final line search alpha, max atom move = 1 1.88023e-12 Iterations, force evaluations = 1026 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.725 | 18.725 | 18.725 | 0.0 | 88.94 Neigh | 0.39825 | 0.39825 | 0.39825 | 0.0 | 1.89 Comm | 0.44761 | 0.44761 | 0.44761 | 0.0 | 2.13 Output | 0.00048828 | 0.00048828 | 0.00048828 | 0.0 | 0.00 Modify | 0.0023804 | 0.0023804 | 0.0023804 | 0.0 | 0.01 Other | | 1.481 | | | 7.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7227 ave 7227 max 7227 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43578 ave 43578 max 43578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43578 Ave neighs/atom = 375.672 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1935554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1935554 -405.2372 -405.2372 -16.321842 530.81276 -551.03094 -28.747345 -405.2372 0 1935600 -405.23743 -405.23743 3.0448683 3.4573527 2.7990257 2.8782266 -405.23743 0 1935700 -405.23743 -405.23743 -2.4110751 -4.0420478 -0.80642165 -2.3847559 -405.23743 0 1935800 -405.23743 -405.23743 -3.0438596 -2.5042393 -1.1329243 -5.4944152 -405.23743 0 1935900 -405.23743 -405.23743 0.23082536 0.157959 0.2473148 0.28720229 -405.23743 0 1936000 -405.23743 -405.23743 -0.14431268 -0.19920197 -0.0057960475 -0.22794004 -405.23743 0 1936012 -405.23743 -405.23743 0.033880424 -0.032578299 0.070123059 0.064096511 -405.23743 0 Loop time of 9.37594 on 1 procs for 458 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.237204206 -405.237431917 -405.237431917 Force two-norm initial, final = 0.653955 0.000100223 Force max component initial, final = 0.470315 5.98711e-05 Final line search alpha, max atom move = 1 5.98711e-05 Iterations, force evaluations = 458 916 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4876 | 8.4876 | 8.4876 | 0.0 | 90.53 Neigh | 0.16498 | 0.16498 | 0.16498 | 0.0 | 1.76 Comm | 0.28703 | 0.28703 | 0.28703 | 0.0 | 3.06 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.00 Modify | 0.0010388 | 0.0010388 | 0.0010388 | 0.0 | 0.01 Other | | 0.4351 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43542 ave 43542 max 43542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43542 Ave neighs/atom = 375.362 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 : 1936012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1936012 -405.2023 -405.2023 68.814889 407.13152 -516.66948 315.98262 -405.2023 0 1936100 -405.20271 -405.20271 -4.9043582 -14.598353 -1.0265148 0.91179315 -405.20271 0 1936200 -405.20271 -405.20271 -0.63267503 1.1094331 -0.47738953 -2.5300687 -405.20271 0 1936300 -405.20271 -405.20271 0.24193243 0.84623134 0.33684464 -0.45727871 -405.20271 0 1936400 -405.20271 -405.20271 -0.25581188 -0.23175877 -0.19704996 -0.33862691 -405.20271 0 1936500 -405.20271 -405.20271 -0.020853078 -0.0091516114 -0.0030105343 -0.050397089 -405.20271 0 1936597 -405.20271 -405.20271 0.021974017 0.033601955 0.052579774 -0.020259678 -405.20271 0 Loop time of 12.1718 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 = -405.202295358 -405.202714889 -405.202714889 Force two-norm initial, final = 0.62955 8.97388e-05 Force max component initial, final = 0.440931 4.48868e-05 Final line search alpha, max atom move = 1 4.48868e-05 Iterations, force evaluations = 585 1170 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.754 | 10.754 | 10.754 | 0.0 | 88.35 Neigh | 0.31793 | 0.31793 | 0.31793 | 0.0 | 2.61 Comm | 0.21438 | 0.21438 | 0.21438 | 0.0 | 1.76 Output | 0.0002346 | 0.0002346 | 0.0002346 | 0.0 | 0.00 Modify | 0.0012743 | 0.0012743 | 0.0012743 | 0.0 | 0.01 Other | | 0.8844 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43558 ave 43558 max 43558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43558 Ave neighs/atom = 375.5 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 : 1936597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1936597 -405.12836 -405.12836 147.50432 241.10525 -464.86238 666.27009 -405.12836 0 1936600 -405.12871 -405.12871 -131.74636 -754.65609 266.28133 93.135684 -405.12871 0 1936700 -405.12978 -405.12978 -5.9547418 -7.0402195 -4.5988796 -6.2251262 -405.12978 0 1936800 -405.12981 -405.12981 6.4413754 9.2460632 6.3704472 3.707616 -405.12981 0 1936900 -405.12981 -405.12981 0.047932693 -1.7144059 -0.80592797 2.6641319 -405.12981 0 1937000 -405.12981 -405.12981 0.57616185 0.880305 0.82656477 0.021615775 -405.12981 0 1937100 -405.12981 -405.12981 0.032767245 0.11396042 0.0050507298 -0.020709412 -405.12981 0 1937200 -405.12981 -405.12981 0.10883333 0.11273165 0.054465741 0.1593026 -405.12981 0 1937300 -405.12981 -405.12981 -0.061563287 -0.070540538 -0.0029669874 -0.11118234 -405.12981 0 1937400 -405.12981 -405.12981 -0.0062406911 -0.04464646 0.016539177 0.0093852097 -405.12981 0 1937500 -405.12981 -405.12981 -0.001615019 -0.020347982 -0.0070816225 0.022584547 -405.12981 0 1937600 -405.12981 -405.12981 0.0012001527 0.0069888319 -0.013923383 0.010535009 -405.12981 0 1937700 -405.12981 -405.12981 0.0021030227 0.0013615356 0.0012389782 0.0037085542 -405.12981 0 1937800 -405.12981 -405.12981 3.3962563e-09 1.4508813e-08 -1.4899602e-08 1.0579558e-08 -405.12981 0 1937868 -405.12981 -405.12981 8.0710561e-10 3.5744179e-09 9.1357007e-09 -1.0288802e-08 -405.12981 0 Loop time of 26.9308 on 1 procs for 1271 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.128361112 -405.129809208 -405.129809208 Force two-norm initial, final = 0.747961 2.03328e-11 Force max component initial, final = 0.568633 8.78e-12 Final line search alpha, max atom move = 1 8.78e-12 Iterations, force evaluations = 1271 2542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.941 | 22.941 | 22.941 | 0.0 | 85.19 Neigh | 1.1829 | 1.1829 | 1.1829 | 0.0 | 4.39 Comm | 0.91257 | 0.91257 | 0.91257 | 0.0 | 3.39 Output | 0.00062251 | 0.00062251 | 0.00062251 | 0.0 | 0.00 Modify | 0.04377 | 0.04377 | 0.04377 | 0.0 | 0.16 Other | | 1.85 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43518 ave 43518 max 43518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43518 Ave neighs/atom = 375.155 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 : 1937868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1937868 -405.01812 -405.01812 213.55008 60.344417 -416.40805 996.71388 -405.01812 0 1937900 -405.02099 -405.02099 25.213886 61.103678 -92.497369 107.03535 -405.02099 0 1938000 -405.02121 -405.02121 2.7056794 -0.38868659 5.0760856 3.4296391 -405.02121 0 1938100 -405.02123 -405.02123 0.73188879 -0.82632342 3.2818962 -0.25990638 -405.02123 0 1938200 -405.02124 -405.02124 -1.268638 -1.8915048 -3.0453178 1.1309086 -405.02124 0 1938300 -405.02124 -405.02124 -0.42162704 -1.0475592 -0.45289577 0.23557389 -405.02124 0 1938400 -405.02124 -405.02124 -0.048861969 -0.16041932 -0.15431622 0.16814964 -405.02124 0 1938500 -405.02124 -405.02124 0.1412659 0.1907116 0.09158533 0.14150076 -405.02124 0 1938600 -405.02124 -405.02124 0.0095820336 0.070917201 0.067954083 -0.11012518 -405.02124 0 1938671 -405.02124 -405.02124 -5.5449988e-06 -7.3209128e-05 -5.6175048e-05 0.00011274918 -405.02124 0 Loop time of 17.5755 on 1 procs for 803 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.01811767 -405.021236581 -405.021236581 Force two-norm initial, final = 0.96668 2.05792e-07 Force max component initial, final = 0.850751 9.62206e-08 Final line search alpha, max atom move = 1 9.62206e-08 Iterations, force evaluations = 803 1606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.896 | 14.896 | 14.896 | 0.0 | 84.75 Neigh | 1.2147 | 1.2147 | 1.2147 | 0.0 | 6.91 Comm | 0.5382 | 0.5382 | 0.5382 | 0.0 | 3.06 Output | 0.00040102 | 0.00040102 | 0.00040102 | 0.0 | 0.00 Modify | 0.0018823 | 0.0018823 | 0.0018823 | 0.0 | 0.01 Other | | 0.9246 | | | 5.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43482 ave 43482 max 43482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43482 Ave neighs/atom = 374.845 Neighbor list builds = 152 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1938671 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1938671 -404.87798 -404.87798 264.4172 -113.7562 -355.3485 1262.3563 -404.87798 0 1938700 -404.88258 -404.88258 12.03995 -104.37859 50.860779 89.637665 -404.88258 0 1938800 -404.88293 -404.88293 7.0949315 12.149342 -24.038004 33.173457 -404.88293 0 1938900 -404.88295 -404.88295 2.4203862 -5.3168823 6.4197314 6.1583094 -404.88295 0 1939000 -404.88296 -404.88296 -0.082382615 -2.6023958 1.3327644 1.0224835 -404.88296 0 1939100 -404.88296 -404.88296 -0.18008346 -1.2898712 -0.15377949 0.90340036 -404.88296 0 1939200 -404.88296 -404.88296 0.10311707 0.21260358 -0.068521514 0.16526914 -404.88296 0 1939300 -404.88296 -404.88296 -0.042236301 0.0058320365 -0.14400659 0.01146565 -404.88296 0 1939400 -404.88296 -404.88296 0.032927911 0.080118894 -0.033727628 0.052392467 -404.88296 0 1939500 -404.88296 -404.88296 -0.013908754 -0.029152009 -0.0031005253 -0.0094737277 -404.88296 0 1939600 -404.88296 -404.88296 -0.0057038497 0.0025725016 -0.011631402 -0.0080526491 -404.88296 0 1939700 -404.88296 -404.88296 -0.00090499058 -0.0010405509 -0.0035777611 0.0019033403 -404.88296 0 1939800 -404.88296 -404.88296 4.5627864e-08 8.2640813e-08 -3.1059953e-08 8.5302732e-08 -404.88296 0 1939900 -404.88296 -404.88296 3.9981086e-09 2.7978497e-09 3.3849926e-09 5.8114835e-09 -404.88296 0 1939937 -404.88296 -404.88296 6.0290365e-09 7.4165406e-10 1.0890676e-08 6.4547792e-09 -404.88296 0 Loop time of 27.296 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 = -404.877984511 -404.882956197 -404.882956197 Force two-norm initial, final = 1.18216 1.27799e-11 Force max component initial, final = 1.07768 9.30047e-12 Final line search alpha, max atom move = 1 9.30047e-12 Iterations, force evaluations = 1266 2532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.413 | 23.413 | 23.413 | 0.0 | 85.78 Neigh | 1.597 | 1.597 | 1.597 | 0.0 | 5.85 Comm | 0.46382 | 0.46382 | 0.46382 | 0.0 | 1.70 Output | 0.00064826 | 0.00064826 | 0.00064826 | 0.0 | 0.00 Modify | 0.023235 | 0.023235 | 0.023235 | 0.0 | 0.09 Other | | 1.798 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7384 ave 7384 max 7384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43458 ave 43458 max 43458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43458 Ave neighs/atom = 374.638 Neighbor list builds = 193 Dangerous builds = 125 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1939937 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1939937 -404.7175 -404.7175 338.12743 -255.84369 -274.47013 1544.6961 -404.7175 0 1940000 -404.72404 -404.72404 -15.118897 13.313008 -74.076366 15.406667 -404.72404 0 1940100 -404.72418 -404.72418 1.5188555 1.171465 2.1184541 1.2666474 -404.72418 0 1940200 -404.72419 -404.72419 1.8028423 4.8161597 -4.2604669 4.8528341 -404.72419 0 1940300 -404.72419 -404.72419 0.29386552 -0.06379649 -0.077909572 1.0233026 -404.72419 0 1940400 -404.72419 -404.72419 -0.38627164 -1.124235 -0.53265485 0.4980749 -404.72419 0 1940500 -404.72419 -404.72419 0.077403515 0.28852833 0.47213879 -0.52845657 -404.72419 0 1940600 -404.72419 -404.72419 0.014785438 0.026268005 -0.038301766 0.056390076 -404.72419 0 1940700 -404.72419 -404.72419 -1.6153457e-05 -0.0075924428 0.0026245662 0.0049194162 -404.72419 0 1940800 -404.72419 -404.72419 4.9520474e-07 6.1633945e-06 2.6150365e-06 -7.2928169e-06 -404.72419 0 1940803 -404.72419 -404.72419 1.6776144e-06 8.7724687e-08 -2.8713695e-06 7.8164879e-06 -404.72419 0 Loop time of 18.256 on 1 procs for 866 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.717496945 -404.724188064 -404.724188064 Force two-norm initial, final = 1.42331 1.73955e-08 Force max component initial, final = 1.31901 6.673e-09 Final line search alpha, max atom move = 1 6.673e-09 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.711 | 15.711 | 15.711 | 0.0 | 86.06 Neigh | 0.71548 | 0.71548 | 0.71548 | 0.0 | 3.92 Comm | 0.52987 | 0.52987 | 0.52987 | 0.0 | 2.90 Output | 0.00043511 | 0.00043511 | 0.00043511 | 0.0 | 0.00 Modify | 0.0019939 | 0.0019939 | 0.0019939 | 0.0 | 0.01 Other | | 1.298 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7384 ave 7384 max 7384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43442 ave 43442 max 43442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43442 Ave neighs/atom = 374.5 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 : 1940803 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1940803 -404.54709 -404.54709 340.40559 -410.28621 -227.26223 1658.7652 -404.54709 0 1940900 -404.55466 -404.55466 -9.5821359 -4.0686502 -22.775489 -1.9022683 -404.55466 0 1941000 -404.55469 -404.55469 -2.9650786 -3.6623906 -1.0281357 -4.2047094 -404.55469 0 1941100 -404.55469 -404.55469 2.5845709 1.014445 0.10293465 6.6363331 -404.55469 0 1941200 -404.55469 -404.55469 -0.54956255 -1.193601 -0.44865386 -0.006432766 -404.55469 0 1941300 -404.55469 -404.55469 0.022496871 1.3572441 -0.33050231 -0.95925114 -404.55469 0 1941400 -404.55469 -404.55469 0.52555324 -0.3606152 -0.57277485 2.5100498 -404.55469 0 1941488 -404.55469 -404.55469 -0.14749058 -0.19736821 -0.21435822 -0.030745308 -404.55469 0 Loop time of 14.9266 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 = -404.547090074 -404.554689944 -404.554689944 Force two-norm initial, final = 1.54269 0.000254439 Force max component initial, final = 1.41679 0.000183141 Final line search alpha, max atom move = 1 0.000183141 Iterations, force evaluations = 685 1370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.499 | 12.499 | 12.499 | 0.0 | 83.74 Neigh | 1.0864 | 1.0864 | 1.0864 | 0.0 | 7.28 Comm | 0.37557 | 0.37557 | 0.37557 | 0.0 | 2.52 Output | 0.00030208 | 0.00030208 | 0.00030208 | 0.0 | 0.00 Modify | 0.017954 | 0.017954 | 0.017954 | 0.0 | 0.12 Other | | 0.9472 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7393 ave 7393 max 7393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43424 ave 43424 max 43424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43424 Ave neighs/atom = 374.345 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 : 1941488 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1941488 -404.37568 -404.37568 343.74439 -505.39329 -167.65307 1704.2795 -404.37568 0 1941500 -404.38214 -404.38214 24.316808 13.084987 33.605837 26.259599 -404.38214 0 1941600 -404.38343 -404.38343 -12.658554 -1.2514427 -24.032023 -12.692196 -404.38343 0 1941700 -404.38344 -404.38344 0.7301588 -0.30847126 0.28466364 2.214284 -404.38344 0 1941800 -404.38344 -404.38344 0.44011887 -0.46106401 -1.2778147 3.0592353 -404.38344 0 1941900 -404.38344 -404.38344 -0.10627722 -0.86521566 2.1697002 -1.6233162 -404.38344 0 1942000 -404.38344 -404.38344 -0.051683138 0.34202331 0.033406865 -0.53047959 -404.38344 0 1942100 -404.38344 -404.38344 -0.25723225 0.021844947 0.076107582 -0.86964929 -404.38344 0 1942200 -404.38344 -404.38344 0.14478993 0.20736539 0.1119663 0.11503809 -404.38344 0 1942300 -404.38344 -404.38344 0.022285364 0.0026221818 -0.0012390961 0.065473006 -404.38344 0 1942400 -404.38344 -404.38344 -0.015441039 -0.019410039 -0.019417756 -0.0074953214 -404.38344 0 1942402 -404.38344 -404.38344 0.078618266 0.07597757 0.074197712 0.085679516 -404.38344 0 Loop time of 19.1146 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 = -404.375678295 -404.38344135 -404.38344135 Force two-norm initial, final = 1.59578 0.0001175 Force max component initial, final = 1.45609 7.31864e-05 Final line search alpha, max atom move = 1 7.31864e-05 Iterations, force evaluations = 914 1828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.961 | 16.961 | 16.961 | 0.0 | 88.73 Neigh | 0.621 | 0.621 | 0.621 | 0.0 | 3.25 Comm | 0.4676 | 0.4676 | 0.4676 | 0.0 | 2.45 Output | 0.020892 | 0.020892 | 0.020892 | 0.0 | 0.11 Modify | 0.022497 | 0.022497 | 0.022497 | 0.0 | 0.12 Other | | 1.022 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7384 ave 7384 max 7384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43375 ave 43375 max 43375 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43375 Ave neighs/atom = 373.922 Neighbor list builds = 78 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1942402 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1942402 -404.21108 -404.21108 340.55646 -525.45241 -123.12783 1670.2496 -404.21108 0 1942500 -404.21826 -404.21826 12.840842 12.121569 58.947389 -32.546432 -404.21826 0 1942600 -404.21832 -404.21832 -7.1152817 -14.232617 -5.7079788 -1.4052494 -404.21832 0 1942700 -404.21832 -404.21832 -0.37684983 -0.14976872 -6.1983872 5.2176064 -404.21832 0 1942800 -404.21832 -404.21832 -0.11155662 0.24142494 -1.3518002 0.77570541 -404.21832 0 1942900 -404.21832 -404.21832 0.087460463 -0.74924443 -0.039632723 1.0512585 -404.21832 0 1943000 -404.21832 -404.21832 -0.030398782 -0.087568692 0.069794146 -0.0734218 -404.21832 0 1943100 -404.21832 -404.21832 -0.048558911 -0.049313169 -0.052416958 -0.043946608 -404.21832 0 1943200 -404.21832 -404.21832 -0.009837296 -0.0050421492 -0.026430314 0.0019605756 -404.21832 0 1943211 -404.21832 -404.21832 0.0024672188 0.0054170786 0.0093543804 -0.0073698026 -404.21832 0 Loop time of 17.3852 on 1 procs for 809 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.211076621 -404.218323698 -404.218323698 Force two-norm initial, final = 1.56731 1.25638e-05 Force max component initial, final = 1.42745 7.99672e-06 Final line search alpha, max atom move = 1 7.99672e-06 Iterations, force evaluations = 809 1618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.815 | 14.815 | 14.815 | 0.0 | 85.22 Neigh | 1.0674 | 1.0674 | 1.0674 | 0.0 | 6.14 Comm | 0.45187 | 0.45187 | 0.45187 | 0.0 | 2.60 Output | 0.00042295 | 0.00042295 | 0.00042295 | 0.0 | 0.00 Modify | 0.022202 | 0.022202 | 0.022202 | 0.0 | 0.13 Other | | 1.028 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7393 ave 7393 max 7393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43322 ave 43322 max 43322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43322 Ave neighs/atom = 373.466 Neighbor list builds = 126 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1943211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1943211 -404.05945 -404.05945 308.32553 -532.45531 -94.711143 1552.143 -404.05945 0 1943300 -404.06561 -404.06561 0.49029787 -45.220838 9.8494232 36.842309 -404.06561 0 1943400 -404.06564 -404.06564 2.1497352 -10.051451 5.5136569 10.986999 -404.06564 0 1943500 -404.06564 -404.06564 0.95926418 1.4869491 2.4029785 -1.012135 -404.06564 0 1943600 -404.06564 -404.06564 -2.0913013 -0.76871839 -3.4217387 -2.0834467 -404.06564 0 1943700 -404.06564 -404.06564 0.35439022 2.819738 -2.6336419 0.87707462 -404.06564 0 1943800 -404.06564 -404.06564 -0.30523919 -0.67780281 -0.1246773 -0.11323748 -404.06564 0 1943900 -404.06564 -404.06564 0.50040817 0.71672252 0.31722784 0.46727414 -404.06564 0 1944000 -404.06564 -404.06564 -0.0088826688 0.011474351 0.044139323 -0.08226168 -404.06564 0 1944100 -404.06564 -404.06564 -0.0018090954 -0.13612334 0.093937969 0.036758082 -404.06564 0 1944200 -404.06564 -404.06564 -6.6713147e-05 -0.00049937325 -0.00025257578 0.00055180959 -404.06564 0 1944300 -404.06564 -404.06564 -1.3128237e-07 -5.6368937e-06 5.3160835e-06 -7.3036843e-08 -404.06564 0 1944400 -404.06564 -404.06564 -4.654906e-09 -1.2795775e-08 1.611792e-08 -1.7286863e-08 -404.06564 0 1944460 -404.06564 -404.06564 3.1272959e-11 -4.2468669e-10 -5.1254572e-10 1.0310513e-09 -404.06564 0 Loop time of 25.8433 on 1 procs for 1249 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.05945378 -404.065643082 -404.065643082 Force two-norm initial, final = 1.46661 2.53765e-12 Force max component initial, final = 1.32694 8.81315e-13 Final line search alpha, max atom move = 1 8.81315e-13 Iterations, force evaluations = 1249 2498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.064 | 23.064 | 23.064 | 0.0 | 89.25 Neigh | 0.74178 | 0.74178 | 0.74178 | 0.0 | 2.87 Comm | 0.40035 | 0.40035 | 0.40035 | 0.0 | 1.55 Output | 0.0005672 | 0.0005672 | 0.0005672 | 0.0 | 0.00 Modify | 0.02321 | 0.02321 | 0.02321 | 0.0 | 0.09 Other | | 1.613 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 Neighbor list builds = 90 Dangerous builds = 50 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1944460 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1944460 -403.92553 -403.92553 277.36251 -497.1003 -63.204012 1392.3918 -403.92553 0 1944500 -403.93011 -403.93011 -122.73657 -80.462933 -184.96408 -102.7827 -403.93011 0 1944600 -403.93036 -403.93036 -0.086343038 6.2080267 6.8835992 -13.350655 -403.93036 0 1944700 -403.93039 -403.93039 -0.80773921 0.62450071 -1.6099702 -1.4377481 -403.93039 0 1944800 -403.93039 -403.93039 -0.053619079 -0.89816357 1.0969481 -0.35964177 -403.93039 0 1944900 -403.93039 -403.93039 0.18718747 0.087405548 0.015199808 0.45895706 -403.93039 0 1945000 -403.93039 -403.93039 -0.022981254 0.26532671 -0.49083824 0.15656777 -403.93039 0 1945100 -403.93039 -403.93039 -0.025629602 -0.018353358 -0.035334977 -0.02320047 -403.93039 0 1945151 -403.93039 -403.93039 0.011597066 -0.011479548 0.0098901035 0.036380642 -403.93039 0 Loop time of 15.66 on 1 procs for 691 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.925525354 -403.93038868 -403.93038868 Force two-norm initial, final = 1.31929 4.49116e-05 Force max component initial, final = 1.19073 3.11077e-05 Final line search alpha, max atom move = 1 3.11077e-05 Iterations, force evaluations = 691 1382 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.49 | 12.49 | 12.49 | 0.0 | 79.76 Neigh | 1.7783 | 1.7783 | 1.7783 | 0.0 | 11.36 Comm | 0.55447 | 0.55447 | 0.55447 | 0.0 | 3.54 Output | 0.00033736 | 0.00033736 | 0.00033736 | 0.0 | 0.00 Modify | 0.0015819 | 0.0015819 | 0.0015819 | 0.0 | 0.01 Other | | 0.8356 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 Neighbor list builds = 204 Dangerous builds = 153 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1945151 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1945151 -403.81266 -403.81266 235.21223 -448.99621 -45.254144 1199.887 -403.81266 0 1945200 -403.81601 -403.81601 19.368001 7.8684692 33.390691 16.844843 -403.81601 0 1945300 -403.81617 -403.81617 0.24888255 0.32097519 2.2097338 -1.7840614 -403.81617 0 1945400 -403.81617 -403.81617 -1.2884987 -4.6080085 0.56804302 0.17446945 -403.81617 0 1945500 -403.81617 -403.81617 0.19542299 -0.19570613 -0.62166334 1.4036384 -403.81617 0 1945600 -403.81617 -403.81617 -0.19734465 0.026225034 0.12970899 -0.74796798 -403.81617 0 1945700 -403.81617 -403.81617 -0.2962119 0.01641182 0.0027603059 -0.90780784 -403.81617 0 1945800 -403.81617 -403.81617 -0.072462368 0.010709687 -0.0044150373 -0.22368175 -403.81617 0 1945900 -403.81617 -403.81617 0.0081837965 0.0044313068 0.011166296 0.0089537871 -403.81617 0 1946000 -403.81617 -403.81617 9.6445685e-05 0.00011027368 9.7152542e-05 8.1910834e-05 -403.81617 0 1946100 -403.81617 -403.81617 2.2535041e-06 2.131686e-06 2.7144279e-06 1.9143983e-06 -403.81617 0 1946200 -403.81617 -403.81617 -7.4235185e-09 -3.7847065e-08 -2.7579006e-08 4.3155515e-08 -403.81617 0 1946224 -403.81617 -403.81617 -4.460746e-09 8.4745683e-09 -1.9902791e-08 -1.9540153e-09 -403.81617 0 Loop time of 22.4541 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 = energy tolerance Energy initial, next-to-last, final = -403.81266402 -403.816172229 -403.816172229 Force two-norm initial, final = 1.14087 2.05699e-11 Force max component initial, final = 1.02638 1.70275e-11 Final line search alpha, max atom move = 1 1.70275e-11 Iterations, force evaluations = 1073 2146 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.489 | 19.489 | 19.489 | 0.0 | 86.80 Neigh | 0.78304 | 0.78304 | 0.78304 | 0.0 | 3.49 Comm | 0.57221 | 0.57221 | 0.57221 | 0.0 | 2.55 Output | 0.00053167 | 0.00053167 | 0.00053167 | 0.0 | 0.00 Modify | 0.018652 | 0.018652 | 0.018652 | 0.0 | 0.08 Other | | 1.59 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7387 ave 7387 max 7387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43288 ave 43288 max 43288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43288 Ave neighs/atom = 373.172 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 : 1946224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1946224 -403.72316 -403.72316 175.43877 -363.64438 -39.327982 929.28867 -403.72316 0 1946300 -403.72532 -403.72532 -15.430819 -50.806867 40.849663 -36.335255 -403.72532 0 1946400 -403.72533 -403.72533 -1.3251885 -6.9760521 -0.68765542 3.6881419 -403.72533 0 1946500 -403.72533 -403.72533 -0.79816858 -0.06746582 -1.1253221 -1.2017178 -403.72533 0 1946600 -403.72533 -403.72533 0.16326224 0.64246519 0.11568957 -0.26836804 -403.72533 0 1946700 -403.72533 -403.72533 -0.25702206 -0.48097843 -0.20763431 -0.082453447 -403.72533 0 1946800 -403.72533 -403.72533 -0.017504792 0.044226297 -0.12621433 0.029473661 -403.72533 0 1946900 -403.72533 -403.72533 0.0012281692 0.007856611 0.021782847 -0.025954951 -403.72533 0 1947000 -403.72533 -403.72533 0.00028570613 -0.00051402624 -0.0010284962 0.0023996408 -403.72533 0 1947100 -403.72533 -403.72533 1.9145033e-07 -1.2108358e-06 -1.0363758e-06 2.8215625e-06 -403.72533 0 1947166 -403.72533 -403.72533 -1.716125e-09 3.3865558e-09 -1.4127945e-09 -7.1221364e-09 -403.72533 0 Loop time of 19.3454 on 1 procs for 942 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.72316465 -403.72533355 -403.72533355 Force two-norm initial, final = 0.890062 2.20999e-11 Force max component initial, final = 0.795087 6.09313e-12 Final line search alpha, max atom move = 1 6.09313e-12 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.033 | 17.033 | 17.033 | 0.0 | 88.04 Neigh | 0.49097 | 0.49097 | 0.49097 | 0.0 | 2.54 Comm | 0.57978 | 0.57978 | 0.57978 | 0.0 | 3.00 Output | 0.0004797 | 0.0004797 | 0.0004797 | 0.0 | 0.00 Modify | 0.0021815 | 0.0021815 | 0.0021815 | 0.0 | 0.01 Other | | 1.239 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 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 : 1947166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1947166 -403.65834 -403.65834 133.93371 -261.91716 -22.281997 686.00027 -403.65834 0 1947200 -403.65941 -403.65941 4.1591753 -3.6688807 -1.9210775 18.067484 -403.65941 0 1947300 -403.6595 -403.6595 -6.7359179 -12.48341 -8.6157462 0.89140259 -403.6595 0 1947400 -403.6595 -403.6595 -0.074693022 0.34937914 -0.67576571 0.1023075 -403.6595 0 1947500 -403.6595 -403.6595 0.0049686205 0.045855795 -0.058894485 0.027944552 -403.6595 0 1947600 -403.6595 -403.6595 0.00030354539 0.0031860806 0.00055564604 -0.0028310905 -403.6595 0 1947700 -403.6595 -403.6595 4.1558825e-07 6.5309518e-07 1.0810691e-06 -4.8739954e-07 -403.6595 0 1947800 -403.6595 -403.6595 4.637745e-08 6.2947192e-08 3.9851438e-08 3.6333719e-08 -403.6595 0 1947868 -403.6595 -403.6595 3.3923269e-08 7.4103298e-08 1.5698935e-08 1.1967575e-08 -403.6595 0 Loop time of 14.8011 on 1 procs for 702 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.65833798 -403.659497148 -403.659497148 Force two-norm initial, final = 0.654123 9.84093e-11 Force max component initial, final = 0.587035 6.34271e-11 Final line search alpha, max atom move = 1 6.34271e-11 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.641 | 12.641 | 12.641 | 0.0 | 85.41 Neigh | 0.8524 | 0.8524 | 0.8524 | 0.0 | 5.76 Comm | 0.28576 | 0.28576 | 0.28576 | 0.0 | 1.93 Output | 0.00033236 | 0.00033236 | 0.00033236 | 0.0 | 0.00 Modify | 0.017921 | 0.017921 | 0.017921 | 0.0 | 0.12 Other | | 1.004 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43286 ave 43286 max 43286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43286 Ave neighs/atom = 373.155 Neighbor list builds = 88 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1947868 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1947868 -403.61924 -403.61924 81.175749 -157.68317 -12.674082 413.8845 -403.61924 0 1947900 -403.61965 -403.61965 -7.7921769 -7.3628813 -15.404823 -0.60882672 -403.61965 0 1948000 -403.61967 -403.61967 -2.1100541 0.19598161 -8.3338236 1.8076796 -403.61967 0 1948100 -403.61968 -403.61968 1.1284354 0.92817199 1.6461402 0.81099415 -403.61968 0 1948200 -403.61968 -403.61968 0.17602485 -1.2057073 0.24658323 1.4871986 -403.61968 0 1948300 -403.61968 -403.61968 0.13305694 -0.20303376 0.022278647 0.57992593 -403.61968 0 1948400 -403.61968 -403.61968 -0.0078685059 -0.0098309678 -0.010790204 -0.0029843457 -403.61968 0 1948500 -403.61968 -403.61968 0.00033513944 -0.00071238485 0.0010678045 0.00064999868 -403.61968 0 1948546 -403.61968 -403.61968 -1.2932933e-05 3.011288e-06 -1.5339653e-05 -2.6470433e-05 -403.61968 0 Loop time of 13.9087 on 1 procs for 678 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.619242501 -403.619676009 -403.619676009 Force two-norm initial, final = 0.394746 5.44325e-08 Force max component initial, final = 0.354223 2.26541e-08 Final line search alpha, max atom move = 1 2.26541e-08 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.317 | 12.317 | 12.317 | 0.0 | 88.56 Neigh | 0.32821 | 0.32821 | 0.32821 | 0.0 | 2.36 Comm | 0.38493 | 0.38493 | 0.38493 | 0.0 | 2.77 Output | 0.020722 | 0.020722 | 0.020722 | 0.0 | 0.15 Modify | 0.0015688 | 0.0015688 | 0.0015688 | 0.0 | 0.01 Other | | 0.8558 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1948546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1948546 -403.60651 -403.60651 33.087904 -42.673046 -4.0841157 146.02087 -403.60651 0 1948600 -403.60657 -403.60657 -1.3546387 -1.1700557 -2.1431198 -0.75074068 -403.60657 0 1948700 -403.60657 -403.60657 -0.19171056 -0.37113357 1.9695948 -2.1735929 -403.60657 0 1948800 -403.60657 -403.60657 0.02723886 0.037080835 -0.038148713 0.082784458 -403.60657 0 1948900 -403.60657 -403.60657 -0.0024906901 0.018015804 0.24603648 -0.27152435 -403.60657 0 1949000 -403.60657 -403.60657 -0.017609953 -0.035816292 -0.0035294571 -0.013484111 -403.60657 0 1949100 -403.60657 -403.60657 0.00040406862 0.0017807772 -0.00046008803 -0.00010848331 -403.60657 0 1949200 -403.60657 -403.60657 -4.2744414e-06 -2.0860928e-05 -1.21642e-05 2.0201804e-05 -403.60657 0 1949300 -403.60657 -403.60657 -4.0134146e-07 -4.4005121e-07 -4.2599285e-07 -3.3798031e-07 -403.60657 0 1949400 -403.60657 -403.60657 -4.2343721e-08 1.2768025e-08 -6.2647592e-08 -7.7151597e-08 -403.60657 0 1949445 -403.60657 -403.60657 1.2246848e-09 8.651793e-09 1.1177111e-09 -6.0954495e-09 -403.60657 0 Loop time of 18.1666 on 1 procs for 899 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.606512581 -403.60657299 -403.60657299 Force two-norm initial, final = 0.136465 1.27085e-11 Force max component initial, final = 0.124983 7.4056e-12 Final line search alpha, max atom move = 1 7.4056e-12 Iterations, force evaluations = 899 1798 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.186 | 16.186 | 16.186 | 0.0 | 89.10 Neigh | 0.15994 | 0.15994 | 0.15994 | 0.0 | 0.88 Comm | 0.49548 | 0.49548 | 0.49548 | 0.0 | 2.73 Output | 0.00047374 | 0.00047374 | 0.00047374 | 0.0 | 0.00 Modify | 0.02259 | 0.02259 | 0.02259 | 0.0 | 0.12 Other | | 1.302 | | | 7.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 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 : 1949445 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1949445 -403.6203 -403.6203 -2.6075524 83.673134 13.554857 -105.05065 -403.6203 0 1949500 -403.62036 -403.62036 2.5631 10.108663 5.4715489 -7.8909122 -403.62036 0 1949600 -403.62036 -403.62036 -0.17815422 -3.1485366 0.07734552 2.5367284 -403.62036 0 1949700 -403.62036 -403.62036 0.66155753 -0.60230945 -0.076171807 2.6631538 -403.62036 0 1949800 -403.62036 -403.62036 0.02095537 0.0037545075 0.020920463 0.03819114 -403.62036 0 1949889 -403.62036 -403.62036 -0.00039655547 -0.00020870904 -0.0040120264 0.0030310691 -403.62036 0 Loop time of 9.00866 on 1 procs for 444 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.620304676 -403.620360024 -403.620360024 Force two-norm initial, final = 0.122682 8.63557e-06 Force max component initial, final = 0.0899181 3.43409e-06 Final line search alpha, max atom move = 1 3.43409e-06 Iterations, force evaluations = 444 888 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9504 | 7.9504 | 7.9504 | 0.0 | 88.25 Neigh | 0.1204 | 0.1204 | 0.1204 | 0.0 | 1.34 Comm | 0.24995 | 0.24995 | 0.24995 | 0.0 | 2.77 Output | 0.00019169 | 0.00019169 | 0.00019169 | 0.0 | 0.00 Modify | 0.0010355 | 0.0010355 | 0.0010355 | 0.0 | 0.01 Other | | 0.6867 | | | 7.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43300 ave 43300 max 43300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43300 Ave neighs/atom = 373.276 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 : 1949889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1949889 -403.66067 -403.66067 -90.444286 148.53482 12.880491 -432.74817 -403.66067 0 1949900 -403.661 -403.661 79.146784 93.831371 23.537536 120.07145 -403.661 0 1950000 -403.66113 -403.66113 19.491874 25.158097 11.917952 21.399573 -403.66113 0 1950100 -403.66114 -403.66114 -0.25204918 -0.32186846 -3.6070636 3.1727845 -403.66114 0 1950200 -403.66114 -403.66114 -0.036101052 0.10248044 -0.68211891 0.47133532 -403.66114 0 1950300 -403.66114 -403.66114 0.33387618 0.23141387 0.5782418 0.19197286 -403.66114 0 1950400 -403.66114 -403.66114 -0.22680036 -0.22596758 -0.3888578 -0.065575687 -403.66114 0 1950500 -403.66114 -403.66114 -0.0092797608 -0.046716247 0.014207565 0.0046693992 -403.66114 0 1950600 -403.66114 -403.66114 0.040833943 0.056191132 0.040650806 0.02565989 -403.66114 0 1950700 -403.66114 -403.66114 0.0050894339 0.0012944409 0.0093275134 0.0046463474 -403.66114 0 1950800 -403.66114 -403.66114 -1.925101e-06 1.2937656e-05 2.8222604e-06 -2.1535219e-05 -403.66114 0 1950900 -403.66114 -403.66114 -2.1770473e-08 -4.59594e-08 -5.3795896e-09 -1.3972429e-08 -403.66114 0 1951000 -403.66114 -403.66114 -9.1052136e-09 -1.1748967e-08 -1.6064944e-08 4.9826998e-10 -403.66114 0 1951001 -403.66114 -403.66114 3.2002546e-09 1.6254548e-08 -9.351123e-09 2.697339e-09 -403.66114 0 Loop time of 23.021 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 = -403.660671793 -403.6611362 -403.6611362 Force two-norm initial, final = 0.407118 1.78445e-11 Force max component initial, final = 0.370407 1.3911e-11 Final line search alpha, max atom move = 1 1.3911e-11 Iterations, force evaluations = 1112 2224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.116 | 20.116 | 20.116 | 0.0 | 87.38 Neigh | 0.67347 | 0.67347 | 0.67347 | 0.0 | 2.93 Comm | 0.57377 | 0.57377 | 0.57377 | 0.0 | 2.49 Output | 0.00058198 | 0.00058198 | 0.00058198 | 0.0 | 0.00 Modify | 0.0025442 | 0.0025442 | 0.0025442 | 0.0 | 0.01 Other | | 1.655 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43320 ave 43320 max 43320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43320 Ave neighs/atom = 373.448 Neighbor list builds = 94 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1951001 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1951001 -403.72703 -403.72703 -135.87579 254.2764 14.55534 -676.4591 -403.72703 0 1951100 -403.72819 -403.72819 7.3288449 1.6553672 19.650193 0.68097419 -403.72819 0 1951200 -403.7282 -403.7282 8.3694476 10.840003 6.248619 8.0197206 -403.7282 0 1951300 -403.7282 -403.7282 -3.2071346 -2.3478718 1.1211431 -8.394675 -403.7282 0 1951400 -403.7282 -403.7282 -0.033133266 -0.33240524 0.015819763 0.21718568 -403.7282 0 1951500 -403.7282 -403.7282 0.071537142 0.075836084 -0.10750576 0.2462811 -403.7282 0 1951600 -403.7282 -403.7282 -0.014235076 -0.07759704 -0.015521633 0.050413446 -403.7282 0 1951700 -403.7282 -403.7282 -0.047408959 -0.062756968 -0.016342459 -0.06312745 -403.7282 0 1951800 -403.7282 -403.7282 -8.5950225e-05 0.0033971173 -0.0028004535 -0.00085451451 -403.7282 0 1951900 -403.7282 -403.7282 -7.1904797e-07 -1.4508528e-05 2.6642665e-06 9.6871176e-06 -403.7282 0 1952000 -403.7282 -403.7282 1.1411542e-08 1.7981644e-08 2.0786739e-09 1.4174307e-08 -403.7282 0 1952043 -403.7282 -403.7282 -1.0894149e-08 -2.0977211e-08 -1.4101771e-08 2.3965339e-09 -403.7282 0 Loop time of 21.8394 on 1 procs for 1042 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.727025383 -403.728202863 -403.728202863 Force two-norm initial, final = 0.643624 2.97602e-11 Force max component initial, final = 0.578957 1.79495e-11 Final line search alpha, max atom move = 1 1.79495e-11 Iterations, force evaluations = 1042 2084 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.995 | 18.995 | 18.995 | 0.0 | 86.97 Neigh | 1.0181 | 1.0181 | 1.0181 | 0.0 | 4.66 Comm | 0.53702 | 0.53702 | 0.53702 | 0.0 | 2.46 Output | 0.00048637 | 0.00048637 | 0.00048637 | 0.0 | 0.00 Modify | 0.0023785 | 0.0023785 | 0.0023785 | 0.0 | 0.01 Other | | 1.287 | | | 5.89 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43312 ave 43312 max 43312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43312 Ave neighs/atom = 373.379 Neighbor list builds = 122 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 : 1952043 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1952043 -403.81812 -403.81812 -180.42271 347.28252 30.027131 -918.5778 -403.81812 0 1952100 -403.8202 -403.8202 14.148251 34.925948 47.87436 -40.355554 -403.8202 0 1952200 -403.82028 -403.82028 1.1830336 -13.209175 9.4966868 7.2615895 -403.82028 0 1952300 -403.8203 -403.8203 -0.76143644 4.2699365 -3.5302067 -3.0240392 -403.8203 0 1952400 -403.8203 -403.8203 -0.24358625 -1.7164526 -0.31988189 1.3055757 -403.8203 0 1952500 -403.8203 -403.8203 -0.56393697 -0.86741331 -0.14696883 -0.67742876 -403.8203 0 1952600 -403.8203 -403.8203 -0.074739321 -0.078168067 0.0042723941 -0.15032229 -403.8203 0 1952700 -403.8203 -403.8203 -0.0087284781 -0.013420181 0.035679527 -0.04844478 -403.8203 0 1952800 -403.8203 -403.8203 -0.00034543541 -0.00044477022 -0.00020748138 -0.00038405463 -403.8203 0 1952900 -403.8203 -403.8203 -1.1514998e-07 -7.9312777e-07 -4.1164357e-07 8.5932141e-07 -403.8203 0 1952979 -403.8203 -403.8203 1.050766e-08 1.1287322e-08 4.2706701e-09 1.5964988e-08 -403.8203 0 Loop time of 20.2371 on 1 procs for 936 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.818120879 -403.820301954 -403.820301954 Force two-norm initial, final = 0.874603 1.72491e-11 Force max component initial, final = 0.786067 1.3663e-11 Final line search alpha, max atom move = 1 1.3663e-11 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.053 | 17.053 | 17.053 | 0.0 | 84.26 Neigh | 1.3611 | 1.3611 | 1.3611 | 0.0 | 6.73 Comm | 0.6211 | 0.6211 | 0.6211 | 0.0 | 3.07 Output | 0.00046158 | 0.00046158 | 0.00046158 | 0.0 | 0.00 Modify | 0.0021505 | 0.0021505 | 0.0021505 | 0.0 | 0.01 Other | | 1.2 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7263 ave 7263 max 7263 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43308 ave 43308 max 43308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43308 Ave neighs/atom = 373.345 Neighbor list builds = 178 Dangerous builds = 109 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1952979 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1952979 -403.93231 -403.93231 -226.53676 420.81324 49.480793 -1149.9043 -403.93231 0 1953000 -403.93524 -403.93524 -2.0070801 -110.55909 -12.425518 116.96337 -403.93524 0 1953100 -403.9357 -403.9357 47.351989 61.88768 56.815457 23.352829 -403.9357 0 1953200 -403.93574 -403.93574 1.5787361 -9.7011233 9.1292429 5.3080887 -403.93574 0 1953300 -403.93574 -403.93574 -4.3927447 1.1707402 -1.5837454 -12.765229 -403.93574 0 1953400 -403.93574 -403.93574 -3.6214849 -6.3511324 -3.2608904 -1.2524319 -403.93574 0 1953500 -403.93574 -403.93574 -0.90294638 -1.3330566 -1.606901 0.2311185 -403.93574 0 1953600 -403.93574 -403.93574 -0.27380743 0.083442783 0.13576746 -1.0406325 -403.93574 0 1953700 -403.93574 -403.93574 -0.7969789 -1.2925194 -0.73006886 -0.36834848 -403.93574 0 1953800 -403.93574 -403.93574 -0.0029085993 -0.002547786 0.0061294967 -0.012307509 -403.93574 0 1953900 -403.93574 -403.93574 -0.00033644129 0.00123225 -8.2384216e-05 -0.0021591897 -403.93574 0 1954000 -403.93574 -403.93574 -4.0408097e-07 1.8799924e-06 3.6677417e-06 -6.7599771e-06 -403.93574 0 1954100 -403.93574 -403.93574 1.0018887e-08 4.5649545e-10 5.7690194e-10 2.9023264e-08 -403.93574 0 1954136 -403.93574 -403.93574 4.8236872e-09 5.2053488e-10 -5.5870822e-09 1.9537609e-08 -403.93574 0 Loop time of 24.2596 on 1 procs for 1157 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.932307679 -403.935743352 -403.935743352 Force two-norm initial, final = 1.09038 1.95938e-11 Force max component initial, final = 0.983842 1.67178e-11 Final line search alpha, max atom move = 1 1.67178e-11 Iterations, force evaluations = 1157 2314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.988 | 20.988 | 20.988 | 0.0 | 86.51 Neigh | 1.0821 | 1.0821 | 1.0821 | 0.0 | 4.46 Comm | 0.74881 | 0.74881 | 0.74881 | 0.0 | 3.09 Output | 0.00058699 | 0.00058699 | 0.00058699 | 0.0 | 0.00 Modify | 0.022914 | 0.022914 | 0.022914 | 0.0 | 0.09 Other | | 1.417 | | | 5.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43268 ave 43268 max 43268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43268 Ave neighs/atom = 373 Neighbor list builds = 142 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1954136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1954136 -404.06745 -404.06745 -270.50666 463.57841 61.18628 -1336.2847 -404.06745 0 1954200 -404.07195 -404.07195 -73.628889 -71.730113 -98.029408 -51.127147 -404.07195 0 1954300 -404.07219 -404.07219 25.801868 -10.37071 40.547834 47.22848 -404.07219 0 1954400 -404.0722 -404.0722 0.36350203 0.93447644 0.16034765 -0.0043179933 -404.0722 0 1954500 -404.0722 -404.0722 -0.67947638 -2.113441 -0.59196001 0.66697182 -404.0722 0 1954600 -404.0722 -404.0722 1.3424606 2.4119552 -0.24735508 1.8627816 -404.0722 0 1954700 -404.0722 -404.0722 0.044705932 0.11540321 -1.0129652 1.0316798 -404.0722 0 1954800 -404.0722 -404.0722 -0.068669086 -0.057330027 -0.068083442 -0.080593788 -404.0722 0 1954900 -404.0722 -404.0722 0.003252505 0.011694039 0.014779047 -0.016715571 -404.0722 0 1955000 -404.0722 -404.0722 2.7526075e-05 3.8903195e-05 9.8288032e-06 3.3846226e-05 -404.0722 0 1955100 -404.0722 -404.0722 -1.7752946e-07 -3.1452317e-06 -3.3859179e-06 5.9985612e-06 -404.0722 0 1955200 -404.0722 -404.0722 -1.3237738e-09 -5.7782004e-09 -2.9137002e-09 4.7205793e-09 -404.0722 0 1955204 -404.0722 -404.0722 3.4034706e-08 6.183876e-08 2.6446819e-08 1.3818539e-08 -404.0722 0 Loop time of 22.5261 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 = energy tolerance Energy initial, next-to-last, final = -404.067450073 -404.072202158 -404.072202158 Force two-norm initial, final = 1.26069 5.93217e-11 Force max component initial, final = 1.14303 5.28709e-11 Final line search alpha, max atom move = 1 5.28709e-11 Iterations, force evaluations = 1068 2136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.512 | 19.512 | 19.512 | 0.0 | 86.62 Neigh | 1.2513 | 1.2513 | 1.2513 | 0.0 | 5.55 Comm | 0.60199 | 0.60199 | 0.60199 | 0.0 | 2.67 Output | 0.00056911 | 0.00056911 | 0.00056911 | 0.0 | 0.00 Modify | 0.0023875 | 0.0023875 | 0.0023875 | 0.0 | 0.01 Other | | 1.158 | | | 5.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43260 ave 43260 max 43260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43260 Ave neighs/atom = 372.931 Neighbor list builds = 134 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1955204 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1955204 -404.22011 -404.22011 -300.64705 486.79348 85.829691 -1474.5643 -404.22011 0 1955300 -404.226 -404.226 -3.9220175 -2.9252077 -2.6332428 -6.207602 -404.226 0 1955400 -404.22608 -404.22608 1.1619161 0.28956283 2.1735173 1.0226681 -404.22608 0 1955500 -404.22608 -404.22608 -1.3193775 -1.3721699 -1.1719747 -1.4139879 -404.22608 0 1955600 -404.22609 -404.22609 -0.59969193 -0.43514039 -0.69796082 -0.66597458 -404.22609 0 1955700 -404.22609 -404.22609 0.079431429 -0.10435323 0.83602553 -0.49337801 -404.22609 0 1955800 -404.22609 -404.22609 -0.051586918 0.00073102026 0.018871386 -0.17436316 -404.22609 0 1955900 -404.22609 -404.22609 -0.0051159623 -0.0079500396 0.0052266264 -0.012624474 -404.22609 0 1956000 -404.22609 -404.22609 3.1566314e-07 8.7965205e-07 1.4186573e-06 -1.35132e-06 -404.22609 0 1956100 -404.22609 -404.22609 -4.3220168e-08 -1.0898066e-07 3.3866187e-07 -3.5934172e-07 -404.22609 0 1956200 -404.22609 -404.22609 6.4243732e-09 1.4509278e-08 9.1972299e-09 -4.4333884e-09 -404.22609 0 1956300 -404.22609 -404.22609 -4.8553241e-09 -2.2764168e-08 8.367163e-09 -1.6896732e-10 -404.22609 0 1956400 -404.22609 -404.22609 -5.0480022e-09 -7.2867386e-09 -7.2698543e-09 -5.874136e-10 -404.22609 0 1956500 -404.22609 -404.22609 2.4467685e-09 4.7458758e-10 6.4912731e-09 3.7444472e-10 -404.22609 0 1956524 -404.22609 -404.22609 1.0728435e-09 7.8872672e-10 6.0415746e-10 1.8256464e-09 -404.22609 0 Loop time of 27.2825 on 1 procs for 1320 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.220109258 -404.22608558 -404.22608558 Force two-norm initial, final = 1.38631 2.63174e-12 Force max component initial, final = 1.26097 1.56144e-12 Final line search alpha, max atom move = 1 1.56144e-12 Iterations, force evaluations = 1320 2640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.334 | 24.334 | 24.334 | 0.0 | 89.19 Neigh | 0.79168 | 0.79168 | 0.79168 | 0.0 | 2.90 Comm | 0.51119 | 0.51119 | 0.51119 | 0.0 | 1.87 Output | 0.0006237 | 0.0006237 | 0.0006237 | 0.0 | 0.00 Modify | 0.019395 | 0.019395 | 0.019395 | 0.0 | 0.07 Other | | 1.625 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7412 ave 7412 max 7412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43272 ave 43272 max 43272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43272 Ave neighs/atom = 373.034 Neighbor list builds = 88 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 : 1956524 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1956524 -404.38544 -404.38544 -311.41515 493.23114 127.39759 -1554.8742 -404.38544 0 1956600 -404.39215 -404.39215 15.37071 54.439029 -40.140702 31.813804 -404.39215 0 1956700 -404.39231 -404.39231 2.5030107 -1.3634485 1.0398417 7.832639 -404.39231 0 1956800 -404.39232 -404.39232 1.9783856 2.3014058 -0.3943209 4.028072 -404.39232 0 1956900 -404.39232 -404.39232 0.30672678 0.21067853 0.85698451 -0.14748271 -404.39232 0 1957000 -404.39232 -404.39232 -0.21627751 -0.75264775 0.62516046 -0.52134524 -404.39232 0 1957100 -404.39232 -404.39232 0.031944812 0.087580342 0.20068307 -0.19242898 -404.39232 0 1957200 -404.39232 -404.39232 0.054614905 0.091707781 0.095298837 -0.023161902 -404.39232 0 1957300 -404.39232 -404.39232 -0.041630658 -0.068465178 -0.058356209 0.0019294123 -404.39232 0 1957400 -404.39232 -404.39232 0.025768182 0.033961578 0.050839222 -0.0074962533 -404.39232 0 1957500 -404.39232 -404.39232 -0.0023120105 -0.0038621655 -0.0035907122 0.00051684618 -404.39232 0 1957600 -404.39232 -404.39232 0.00084071801 0.00092797269 0.0009198643 0.00067431704 -404.39232 0 1957644 -404.39232 -404.39232 -4.0710077e-06 -4.6728936e-06 -3.4728294e-06 -4.0673001e-06 -404.39232 0 Loop time of 23.5976 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 = -404.385436949 -404.392317721 -404.392317721 Force two-norm initial, final = 1.46016 6.08769e-09 Force max component initial, final = 1.32923 3.99257e-09 Final line search alpha, max atom move = 1 3.99257e-09 Iterations, force evaluations = 1120 2240 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.731 | 20.731 | 20.731 | 0.0 | 87.85 Neigh | 0.96195 | 0.96195 | 0.96195 | 0.0 | 4.08 Comm | 0.47778 | 0.47778 | 0.47778 | 0.0 | 2.02 Output | 0.000525 | 0.000525 | 0.000525 | 0.0 | 0.00 Modify | 0.0025771 | 0.0025771 | 0.0025771 | 0.0 | 0.01 Other | | 1.423 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7403 ave 7403 max 7403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43296 ave 43296 max 43296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43296 Ave neighs/atom = 373.241 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 : 1957644 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1957644 -404.55729 -404.55729 -320.04091 466.27425 167.12994 -1593.5269 -404.55729 0 1957700 -404.5642 -404.5642 -3.1754036 45.809526 -75.480167 20.14443 -404.5642 0 1957800 -404.56464 -404.56464 3.9703622 11.625284 -1.540122 1.8259242 -404.56464 0 1957900 -404.56465 -404.56465 2.6570042 8.0375623 1.2695322 -1.336082 -404.56465 0 1958000 -404.56465 -404.56465 0.058283435 -1.2773736 -0.87900962 2.3312336 -404.56465 0 1958100 -404.56465 -404.56465 -0.49149421 0.58170398 0.0032783361 -2.0594649 -404.56465 0 1958200 -404.56465 -404.56465 -0.60327891 -0.40591851 -0.42880421 -0.975114 -404.56465 0 1958300 -404.56465 -404.56465 0.42651473 0.57710024 0.59083919 0.11160476 -404.56465 0 1958400 -404.56465 -404.56465 0.12037959 0.11144986 0.096333609 0.15335531 -404.56465 0 1958500 -404.56465 -404.56465 -0.0015356434 0.061803716 -0.013797682 -0.052612964 -404.56465 0 1958572 -404.56465 -404.56465 0.024895011 0.055757459 -0.0042174997 0.023145073 -404.56465 0 Loop time of 19.6292 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 = -404.557287804 -404.564647631 -404.564647631 Force two-norm initial, final = 1.48977 5.43854e-05 Force max component initial, final = 1.36185 4.76235e-05 Final line search alpha, max atom move = 1 4.76235e-05 Iterations, force evaluations = 928 1856 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.681 | 16.681 | 16.681 | 0.0 | 84.98 Neigh | 1.082 | 1.082 | 1.082 | 0.0 | 5.51 Comm | 0.52488 | 0.52488 | 0.52488 | 0.0 | 2.67 Output | 0.00044179 | 0.00044179 | 0.00044179 | 0.0 | 0.00 Modify | 0.018289 | 0.018289 | 0.018289 | 0.0 | 0.09 Other | | 1.323 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7403 ave 7403 max 7403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43348 ave 43348 max 43348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43348 Ave neighs/atom = 373.69 Neighbor list builds = 119 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1958572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1958572 -404.72761 -404.72761 -307.12455 394.55262 218.14681 -1534.0731 -404.72761 0 1958600 -404.73378 -404.73378 85.657927 -24.879553 191.92771 89.92563 -404.73378 0 1958700 -404.73467 -404.73467 -8.1693857 -28.267436 63.413319 -59.65404 -404.73467 0 1958800 -404.73472 -404.73472 -1.1559328 0.12875952 -7.3911388 3.7945809 -404.73472 0 1958900 -404.73472 -404.73472 -0.27065956 0.20899259 -2.9578547 1.9368835 -404.73472 0 1959000 -404.73472 -404.73472 0.26182083 -0.51460822 -0.43499571 1.7350664 -404.73472 0 1959100 -404.73472 -404.73472 -0.53857966 -0.59199464 -0.66838041 -0.35536393 -404.73472 0 1959200 -404.73472 -404.73472 -0.40773694 -0.4252602 -0.42864989 -0.36930073 -404.73472 0 1959300 -404.73472 -404.73472 0.0035342981 -0.010349434 0.013265299 0.007687029 -404.73472 0 1959400 -404.73472 -404.73472 0.0021360817 0.0091872661 -0.0043326707 0.0015536495 -404.73472 0 1959500 -404.73472 -404.73472 -0.027676035 -0.046070149 -0.0095483352 -0.027409621 -404.73472 0 1959600 -404.73472 -404.73472 0.0020829564 0.0035357466 -0.0024983923 0.005211515 -404.73472 0 1959700 -404.73472 -404.73472 -1.4037429e-05 -6.0531694e-05 -5.0023097e-05 6.8442504e-05 -404.73472 0 1959800 -404.73472 -404.73472 -9.6955383e-09 -6.5654695e-08 -2.2719876e-08 5.9287956e-08 -404.73472 0 1959877 -404.73472 -404.73472 -2.5329669e-08 -7.6159784e-09 -2.714828e-08 -4.1224749e-08 -404.73472 0 Loop time of 27.1735 on 1 procs for 1305 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.727608339 -404.734724832 -404.734724832 Force two-norm initial, final = 1.42996 4.38578e-11 Force max component initial, final = 1.31062 3.52281e-11 Final line search alpha, max atom move = 1 3.52281e-11 Iterations, force evaluations = 1305 2610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.723 | 23.723 | 23.723 | 0.0 | 87.30 Neigh | 0.8142 | 0.8142 | 0.8142 | 0.0 | 3.00 Comm | 0.77607 | 0.77607 | 0.77607 | 0.0 | 2.86 Output | 0.00062633 | 0.00062633 | 0.00062633 | 0.0 | 0.00 Modify | 0.023281 | 0.023281 | 0.023281 | 0.0 | 0.09 Other | | 1.836 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7394 ave 7394 max 7394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43356 ave 43356 max 43356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43356 Ave neighs/atom = 373.759 Neighbor list builds = 104 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1959877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1959877 -404.88719 -404.88719 -296.9418 265.94894 266.16163 -1422.936 -404.88719 0 1959900 -404.89251 -404.89251 -5.9909436 144.41129 -80.266 -82.11812 -404.89251 0 1960000 -404.89337 -404.89337 14.819855 11.320058 34.501657 -1.3621494 -404.89337 0 1960100 -404.89343 -404.89343 2.3310606 -0.267897 9.6270785 -2.3659998 -404.89343 0 1960200 -404.89343 -404.89343 -1.8140974 0.175175 -1.1230074 -4.4944599 -404.89343 0 1960300 -404.89343 -404.89343 -0.37898392 0.68128759 -3.7554629 1.9372236 -404.89343 0 1960400 -404.89343 -404.89343 0.36378352 0.9101895 -0.075826823 0.25698787 -404.89343 0 1960492 -404.89343 -404.89343 0.044454594 0.01117799 -0.0035301183 0.12571591 -404.89343 0 Loop time of 14.0261 on 1 procs for 615 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.887190632 -404.893432315 -404.893432315 Force two-norm initial, final = 1.31734 0.000134987 Force max component initial, final = 1.21533 0.000107398 Final line search alpha, max atom move = 1 0.000107398 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.02 | 11.02 | 11.02 | 0.0 | 78.57 Neigh | 1.6695 | 1.6695 | 1.6695 | 0.0 | 11.90 Comm | 0.57654 | 0.57654 | 0.57654 | 0.0 | 4.11 Output | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.00 Modify | 0.017611 | 0.017611 | 0.017611 | 0.0 | 0.13 Other | | 0.7424 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7386 ave 7386 max 7386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43376 ave 43376 max 43376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43376 Ave neighs/atom = 373.931 Neighbor list builds = 193 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 : 1960492 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1960492 -405.02637 -405.02637 -248.87297 123.46368 340.00921 -1210.0918 -405.02637 0 1960500 -405.02957 -405.02957 512.53789 482.71469 468.93972 585.95927 -405.02957 0 1960600 -405.03103 -405.03103 3.0632496 -7.2744043 -0.54896786 17.013121 -405.03103 0 1960700 -405.03104 -405.03104 -3.3541533 -6.4310036 -3.0886057 -0.5428505 -405.03104 0 1960800 -405.03104 -405.03104 3.8366859 -0.41719087 3.0741985 8.8530501 -405.03104 0 1960900 -405.03104 -405.03104 -0.72855272 -2.2384902 0.99856206 -0.94573004 -405.03104 0 1961000 -405.03104 -405.03104 -0.49001781 -0.34334525 -0.80346535 -0.32324284 -405.03104 0 1961100 -405.03104 -405.03104 -0.0022682513 -0.045652579 -0.10182285 0.14067067 -405.03104 0 1961200 -405.03104 -405.03104 -0.0031754432 0.016203983 0.014223293 -0.039953606 -405.03104 0 1961300 -405.03104 -405.03104 -1.9472815e-06 -5.6304655e-06 -7.060544e-06 6.849165e-06 -405.03104 0 1961389 -405.03104 -405.03104 6.0164695e-08 6.6495538e-08 4.0721562e-08 7.3276985e-08 -405.03104 0 Loop time of 18.4717 on 1 procs for 897 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.026370744 -405.031041849 -405.031041849 Force two-norm initial, final = 1.13095 9.98563e-11 Force max component initial, final = 1.03327 6.25829e-11 Final line search alpha, max atom move = 1 6.25829e-11 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.4 | 16.4 | 16.4 | 0.0 | 88.78 Neigh | 0.41837 | 0.41837 | 0.41837 | 0.0 | 2.26 Comm | 0.54412 | 0.54412 | 0.54412 | 0.0 | 2.95 Output | 0.00043154 | 0.00043154 | 0.00043154 | 0.0 | 0.00 Modify | 0.0020816 | 0.0020816 | 0.0020816 | 0.0 | 0.01 Other | | 1.107 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43376 ave 43376 max 43376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43376 Ave neighs/atom = 373.931 Neighbor list builds = 66 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1961389 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1961389 -405.13588 -405.13588 -207.25889 -64.553208 397.81767 -955.04114 -405.13588 0 1961400 -405.13793 -405.13793 95.283498 83.775254 46.963311 155.11193 -405.13793 0 1961500 -405.13877 -405.13877 1.234808 -20.948633 -20.257492 44.910549 -405.13877 0 1961600 -405.13882 -405.13882 -2.9865555 -10.508728 -2.2523004 3.8013618 -405.13882 0 1961700 -405.13882 -405.13882 -2.0032944 -1.2609109 4.2073536 -8.9563259 -405.13882 0 1961800 -405.13882 -405.13882 -0.048526194 -0.67342563 -2.5880722 3.1159192 -405.13882 0 1961900 -405.13882 -405.13882 0.24699906 0.30351568 0.081181497 0.35630001 -405.13882 0 1962000 -405.13882 -405.13882 -0.030343064 -0.1826749 0.050521782 0.041123925 -405.13882 0 1962100 -405.13882 -405.13882 0.016419369 0.015002704 0.023304664 0.010950739 -405.13882 0 1962200 -405.13882 -405.13882 0.0069801437 -0.0094895478 0.033833724 -0.0034037448 -405.13882 0 1962238 -405.13882 -405.13882 -0.013532064 -0.019707957 0.00038884044 -0.021277076 -405.13882 0 Loop time of 18.1364 on 1 procs for 849 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.135881709 -405.13882009 -405.13882009 Force two-norm initial, final = 0.924556 2.76902e-05 Force max component initial, final = 0.815311 1.81673e-05 Final line search alpha, max atom move = 1 1.81673e-05 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.512 | 15.512 | 15.512 | 0.0 | 85.53 Neigh | 0.96512 | 0.96512 | 0.96512 | 0.0 | 5.32 Comm | 0.55904 | 0.55904 | 0.55904 | 0.0 | 3.08 Output | 0.00045037 | 0.00045037 | 0.00045037 | 0.0 | 0.00 Modify | 0.001919 | 0.001919 | 0.001919 | 0.0 | 0.01 Other | | 1.098 | | | 6.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43408 ave 43408 max 43408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43408 Ave neighs/atom = 374.207 Neighbor list builds = 126 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1962238 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1962238 -405.20924 -405.20924 -126.95955 -252.63206 460.56769 -588.81429 -405.20924 0 1962300 -405.2105 -405.2105 -27.860238 -19.398669 -17.521322 -46.660722 -405.2105 0 1962400 -405.21055 -405.21055 1.6764698 -0.48172963 2.8029101 2.708229 -405.21055 0 1962500 -405.21055 -405.21055 2.7709524 3.4250088 0.94028438 3.947564 -405.21055 0 1962600 -405.21055 -405.21055 0.23694608 0.44098786 0.24304672 0.026803666 -405.21055 0 1962700 -405.21055 -405.21055 -0.24312153 -0.11093789 -0.13447514 -0.48395155 -405.21055 0 1962800 -405.21055 -405.21055 -0.041602742 -0.058571597 -0.062894357 -0.0033422711 -405.21055 0 1962900 -405.21055 -405.21055 -0.029338312 -0.049392513 -0.052535676 0.013913254 -405.21055 0 1963000 -405.21055 -405.21055 -0.00062695588 0.0017847269 0.0011015327 -0.0047671272 -405.21055 0 1963100 -405.21055 -405.21055 -0.0011164708 -0.0013294529 -0.0013422233 -0.00067773604 -405.21055 0 1963200 -405.21055 -405.21055 1.542982e-05 8.8368237e-06 -5.6881676e-05 9.4334313e-05 -405.21055 0 1963300 -405.21055 -405.21055 -4.5168274e-08 4.1952389e-09 1.0957005e-07 -2.4927011e-07 -405.21055 0 1963400 -405.21055 -405.21055 2.5445531e-08 1.3473606e-08 1.846431e-08 4.4398676e-08 -405.21055 0 1963415 -405.21055 -405.21055 6.5608146e-10 2.6098231e-09 2.0048255e-10 -8.4206131e-10 -405.21055 0 Loop time of 24.6787 on 1 procs for 1177 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.209244289 -405.210554586 -405.210554586 Force two-norm initial, final = 0.696869 4.2932e-12 Force max component initial, final = 0.502577 2.22761e-12 Final line search alpha, max atom move = 1 2.22761e-12 Iterations, force evaluations = 1177 2354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.311 | 21.311 | 21.311 | 0.0 | 86.35 Neigh | 1.1613 | 1.1613 | 1.1613 | 0.0 | 4.71 Comm | 0.55612 | 0.55612 | 0.55612 | 0.0 | 2.25 Output | 0.00058842 | 0.00058842 | 0.00058842 | 0.0 | 0.00 Modify | 0.02299 | 0.02299 | 0.02299 | 0.0 | 0.09 Other | | 1.627 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43418 ave 43418 max 43418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43418 Ave neighs/atom = 374.293 Neighbor list builds = 126 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1963415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1963415 -405.24349 -405.24349 -50.287039 -414.92868 515.69152 -251.62396 -405.24349 0 1963500 -405.24386 -405.24386 -1.8962604 -2.1498332 -1.5054688 -2.0334793 -405.24386 0 1963600 -405.24386 -405.24386 0.10755888 -1.4541595 -0.21658724 1.9934233 -405.24386 0 1963700 -405.24387 -405.24387 -0.087613881 -0.77035445 0.33590927 0.17160353 -405.24387 0 1963800 -405.24387 -405.24387 -0.17580958 -0.21416785 -0.25984955 -0.053411335 -405.24387 0 1963900 -405.24387 -405.24387 0.0026665841 0.0060192621 0.055630765 -0.053650274 -405.24387 0 1964000 -405.24387 -405.24387 -0.0064918949 0.034587684 0.0008304859 -0.054893855 -405.24387 0 1964100 -405.24387 -405.24387 -0.0034254515 0.0054203209 0.0064638178 -0.022160493 -405.24387 0 1964142 -405.24387 -405.24387 -0.00015375847 0.0058675627 0.0056973236 -0.012026162 -405.24387 0 Loop time of 14.8406 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 = -405.243487174 -405.243865234 -405.243865234 Force two-norm initial, final = 0.610361 1.51888e-05 Force max component initial, final = 0.440117 1.02643e-05 Final line search alpha, max atom move = 1 1.02643e-05 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.19 | 13.19 | 13.19 | 0.0 | 88.88 Neigh | 0.36723 | 0.36723 | 0.36723 | 0.0 | 2.47 Comm | 0.35559 | 0.35559 | 0.35559 | 0.0 | 2.40 Output | 0.00032783 | 0.00032783 | 0.00032783 | 0.0 | 0.00 Modify | 0.001678 | 0.001678 | 0.001678 | 0.0 | 0.01 Other | | 0.9259 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7209 ave 7209 max 7209 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43403 ave 43403 max 43403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43403 Ave neighs/atom = 374.164 Neighbor list builds = 38 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1964142 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1964142 -405.24116 -405.24116 16.111563 -530.35805 546.14264 32.550097 -405.24116 0 1964200 -405.24135 -405.24135 2.933292 -0.11227134 6.4386315 2.4735157 -405.24135 0 1964300 -405.24135 -405.24135 -0.84995888 -4.8994301 -0.054955633 2.4045091 -405.24135 0 1964400 -405.24135 -405.24135 -0.72084785 0.28706901 -0.48934897 -1.9602636 -405.24135 0 1964500 -405.24135 -405.24135 -0.16583647 -0.27447412 0.0016585427 -0.22469382 -405.24135 0 1964600 -405.24135 -405.24135 0.22237273 -0.078122671 0.06442749 0.68081336 -405.24135 0 1964700 -405.24135 -405.24135 0.026026484 -0.072587675 0.094148606 0.05651852 -405.24135 0 1964752 -405.24135 -405.24135 0.069837455 0.11728156 0.03461702 0.05761378 -405.24135 0 Loop time of 12.2182 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 = -405.241164431 -405.241354536 -405.241354536 Force two-norm initial, final = 0.65079 0.000117748 Force max component initial, final = 0.466082 0.000100134 Final line search alpha, max atom move = 1 0.000100134 Iterations, force evaluations = 610 1220 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.013 | 11.013 | 11.013 | 0.0 | 90.13 Neigh | 0.077644 | 0.077644 | 0.077644 | 0.0 | 0.64 Comm | 0.30305 | 0.30305 | 0.30305 | 0.0 | 2.48 Output | 0.0002799 | 0.0002799 | 0.0002799 | 0.0 | 0.00 Modify | 0.001416 | 0.001416 | 0.001416 | 0.0 | 0.01 Other | | 0.823 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43399 ave 43399 max 43399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43399 Ave neighs/atom = 374.129 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 : 1964752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1964752 -405.20895 -405.20895 65.372027 -631.58119 551.27981 276.41747 -405.20895 0 1964800 -405.20938 -405.20938 -6.2289744 16.467754 -54.731591 19.576914 -405.20938 0 1964900 -405.2094 -405.2094 -0.076035441 0.14717286 1.5226057 -1.8978849 -405.2094 0 1965000 -405.2094 -405.2094 0.16006445 0.84909695 0.50871466 -0.87761825 -405.2094 0 1965100 -405.2094 -405.2094 -0.21387421 -0.21540329 0.81295678 -1.2391761 -405.2094 0 1965200 -405.2094 -405.2094 0.066628637 0.02148959 -0.025585493 0.20398181 -405.2094 0 1965300 -405.2094 -405.2094 0.071781666 -0.01879841 0.093276567 0.14086684 -405.2094 0 1965400 -405.2094 -405.2094 3.1827281e-05 7.4267352e-05 -7.4398618e-06 2.8654352e-05 -405.2094 0 1965500 -405.2094 -405.2094 -1.6306617e-08 -1.2310738e-08 -1.0113374e-08 -2.6495737e-08 -405.2094 0 1965501 -405.2094 -405.2094 -4.1636401e-08 -2.0251869e-07 5.4103778e-09 7.2199108e-08 -405.2094 0 Loop time of 15.387 on 1 procs for 749 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.208950403 -405.209399295 -405.209399295 Force two-norm initial, final = 0.758224 1.86e-10 Force max component initial, final = 0.539063 1.72922e-10 Final line search alpha, max atom move = 1 1.72922e-10 Iterations, force evaluations = 749 1498 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.515 | 13.515 | 13.515 | 0.0 | 87.84 Neigh | 0.5225 | 0.5225 | 0.5225 | 0.0 | 3.40 Comm | 0.45724 | 0.45724 | 0.45724 | 0.0 | 2.97 Output | 0.00036693 | 0.00036693 | 0.00036693 | 0.0 | 0.00 Modify | 0.001708 | 0.001708 | 0.001708 | 0.0 | 0.01 Other | | 0.89 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7218 ave 7218 max 7218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 Neighbor list builds = 59 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 : 1965501 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1965501 -405.15555 -405.15555 87.550136 -710.35539 531.65536 441.35044 -405.15555 0 1965600 -405.15644 -405.15644 2.3911307 1.8779436 -16.789678 22.085126 -405.15644 0 1965700 -405.15644 -405.15644 -0.10667982 -0.89202528 -0.88585025 1.4578361 -405.15644 0 1965800 -405.15644 -405.15644 1.0651316 3.3696949 1.6175104 -1.7918104 -405.15644 0 1965900 -405.15644 -405.15644 -0.084857306 -0.31834973 0.19089743 -0.12711962 -405.15644 0 1966000 -405.15644 -405.15644 0.066806153 0.013859365 0.21720343 -0.030644339 -405.15644 0 1966100 -405.15644 -405.15644 0.037813285 0.015342453 0.076813023 0.021284378 -405.15644 0 1966131 -405.15644 -405.15644 -0.0068085827 -0.0032389413 -0.010315759 -0.0068710478 -405.15644 0 Loop time of 12.9478 on 1 procs for 630 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.155554382 -405.156441342 -405.156441342 Force two-norm initial, final = 0.856834 1.23078e-05 Force max component initial, final = 0.60633 8.80329e-06 Final line search alpha, max atom move = 1 8.80329e-06 Iterations, force evaluations = 630 1260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.486 | 11.486 | 11.486 | 0.0 | 88.71 Neigh | 0.33159 | 0.33159 | 0.33159 | 0.0 | 2.56 Comm | 0.39049 | 0.39049 | 0.39049 | 0.0 | 3.02 Output | 0.00028467 | 0.00028467 | 0.00028467 | 0.0 | 0.00 Modify | 0.0014572 | 0.0014572 | 0.0014572 | 0.0 | 0.01 Other | | 0.7385 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7245 ave 7245 max 7245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43386 ave 43386 max 43386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43386 Ave neighs/atom = 374.017 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1966131 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1966131 -405.21184 -405.21184 -91.444674 13.381458 168.01648 -455.73196 -405.21184 0 1966200 -405.21259 -405.21259 5.0133647 19.205774 -12.668585 8.5029047 -405.21259 0 1966300 -405.21263 -405.21263 -0.64432181 -2.2934916 -0.11976972 0.48029588 -405.21263 0 1966400 -405.21263 -405.21263 -1.0478307 -1.0170595 -0.48881384 -1.6376186 -405.21263 0 1966500 -405.21263 -405.21263 0.091892413 0.056594945 0.55557332 -0.33649102 -405.21263 0 1966600 -405.21263 -405.21263 -0.14833675 -0.14106203 -0.18735801 -0.11659022 -405.21263 0 1966700 -405.21263 -405.21263 0.00090819705 0.003539644 0.0070024193 -0.0078174722 -405.21263 0 1966800 -405.21263 -405.21263 -0.0024122672 -0.0032835859 -0.003808684 -0.0001445318 -405.21263 0 1966900 -405.21263 -405.21263 0.00043466234 0.0004620419 0.0003623194 0.00047962571 -405.21263 0 1967000 -405.21263 -405.21263 2.8228004e-08 -4.6360225e-08 1.0342557e-07 2.7618671e-08 -405.21263 0 1967060 -405.21263 -405.21263 1.0902001e-09 3.7039492e-09 -4.9671697e-09 4.5338208e-09 -405.21263 0 Loop time of 19.1856 on 1 procs for 929 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.211841057 -405.212626435 -405.212626435 Force two-norm initial, final = 0.437657 9.43614e-12 Force max component initial, final = 0.389024 4.23929e-12 Final line search alpha, max atom move = 1 4.23929e-12 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.796 | 16.796 | 16.796 | 0.0 | 87.54 Neigh | 0.66496 | 0.66496 | 0.66496 | 0.0 | 3.47 Comm | 0.53803 | 0.53803 | 0.53803 | 0.0 | 2.80 Output | 0.00042796 | 0.00042796 | 0.00042796 | 0.0 | 0.00 Modify | 0.0020759 | 0.0020759 | 0.0020759 | 0.0 | 0.01 Other | | 1.184 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7424 ave 7424 max 7424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43390 ave 43390 max 43390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43390 Ave neighs/atom = 374.052 Neighbor list builds = 76 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 : 1967060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1967060 -405.15294 -405.15294 99.93941 -716.91332 528.24211 488.48945 -405.15294 0 1967100 -405.15392 -405.15392 -31.906818 -64.663975 -28.359802 -2.6966764 -405.15392 0 1967200 -405.15395 -405.15395 1.5069268 0.20818474 3.6268217 0.68577401 -405.15395 0 1967300 -405.15395 -405.15395 2.1820605 1.3659805 4.9159429 0.26425811 -405.15395 0 1967400 -405.15395 -405.15395 0.99317149 1.3547616 0.96038297 0.66436985 -405.15395 0 1967500 -405.15395 -405.15395 -0.12112163 -0.34209263 -0.24284832 0.22157606 -405.15395 0 1967600 -405.15395 -405.15395 0.0011908284 -0.031285971 -0.083550175 0.11840863 -405.15395 0 1967700 -405.15395 -405.15395 0.068578957 0.018525579 0.1200369 0.067174392 -405.15395 0 1967800 -405.15395 -405.15395 0.0012379775 0.0039520857 -0.00079547474 0.00055732144 -405.15395 0 1967900 -405.15395 -405.15395 6.20776e-06 1.2279936e-05 -7.4691798e-05 8.1035141e-05 -405.15395 0 1968000 -405.15395 -405.15395 7.617008e-08 1.4034405e-07 2.2871779e-08 6.5294417e-08 -405.15395 0 1968059 -405.15395 -405.15395 -9.318051e-08 -1.3614405e-07 -1.322983e-07 -1.1099176e-08 -405.15395 0 Loop time of 20.3786 on 1 procs for 999 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.152940223 -405.153954478 -405.153954478 Force two-norm initial, final = 0.879731 1.63493e-10 Force max component initial, final = 0.611924 1.1626e-10 Final line search alpha, max atom move = 1 1.1626e-10 Iterations, force evaluations = 999 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.994 | 17.994 | 17.994 | 0.0 | 88.30 Neigh | 0.32679 | 0.32679 | 0.32679 | 0.0 | 1.60 Comm | 0.68338 | 0.68338 | 0.68338 | 0.0 | 3.35 Output | 0.00053501 | 0.00053501 | 0.00053501 | 0.0 | 0.00 Modify | 0.0022442 | 0.0022442 | 0.0022442 | 0.0 | 0.01 Other | | 1.371 | | | 6.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1968059 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1968059 -405.08985 -405.08985 112.63052 -664.73369 456.51571 546.10953 -405.08985 0 1968100 -405.09091 -405.09091 -8.4725634 45.79421 -28.40482 -42.807081 -405.09091 0 1968200 -405.09097 -405.09097 -0.17012435 0.53837705 0.060307914 -1.109058 -405.09097 0 1968300 -405.09097 -405.09097 -0.24342445 -0.30582722 -0.0094241066 -0.41502203 -405.09097 0 1968400 -405.09097 -405.09097 -0.14135187 0.062586406 0.00093404979 -0.48757607 -405.09097 0 1968500 -405.09097 -405.09097 -0.015026821 0.05174712 0.16351381 -0.26034139 -405.09097 0 1968600 -405.09097 -405.09097 0.027114256 0.058925279 -0.069430842 0.091848331 -405.09097 0 1968700 -405.09097 -405.09097 0.0088812665 0.0029205631 0.027539748 -0.0038165117 -405.09097 0 1968800 -405.09097 -405.09097 -0.00022237859 0.001800107 0.0018543527 -0.0043215955 -405.09097 0 1968832 -405.09097 -405.09097 -1.3945951e-05 -0.00025670911 -0.00026408193 0.0004789532 -405.09097 0 Loop time of 15.7812 on 1 procs for 773 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.08984819 -405.090966376 -405.090966376 Force two-norm initial, final = 0.846549 5.45458e-07 Force max component initial, final = 0.567436 4.08804e-07 Final line search alpha, max atom move = 1 4.08804e-07 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.181 | 14.181 | 14.181 | 0.0 | 89.86 Neigh | 0.31028 | 0.31028 | 0.31028 | 0.0 | 1.97 Comm | 0.39917 | 0.39917 | 0.39917 | 0.0 | 2.53 Output | 0.00037885 | 0.00037885 | 0.00037885 | 0.0 | 0.00 Modify | 0.022116 | 0.022116 | 0.022116 | 0.0 | 0.14 Other | | 0.8684 | | | 5.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7422 ave 7422 max 7422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43398 ave 43398 max 43398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43398 Ave neighs/atom = 374.121 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 : 1968832 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1968832 -405.03059 -405.03059 115.81381 -570.68992 382.43339 535.69795 -405.03059 0 1968900 -405.0315 -405.0315 -16.168621 -22.192705 -24.399478 -1.9136811 -405.0315 0 1969000 -405.03155 -405.03155 2.5691502 3.2330602 1.410694 3.0636965 -405.03155 0 1969100 -405.03155 -405.03155 0.73821142 0.26743404 0.85447647 1.0927238 -405.03155 0 1969200 -405.03155 -405.03155 -0.51895105 -0.082106261 -0.31469005 -1.1600568 -405.03155 0 1969300 -405.03155 -405.03155 -0.022769158 0.0073821426 -0.12400741 0.048317796 -405.03155 0 1969400 -405.03155 -405.03155 0.23034484 0.27058948 0.35245519 0.067989829 -405.03155 0 1969500 -405.03155 -405.03155 0.12941755 0.097209034 0.16848738 0.12255624 -405.03155 0 1969600 -405.03155 -405.03155 0.042000746 0.057801286 0.010891001 0.057309951 -405.03155 0 1969700 -405.03155 -405.03155 0.015015794 0.0094295022 0.017384773 0.018233109 -405.03155 0 1969800 -405.03155 -405.03155 0.00086867679 0.00095989108 0.00091503204 0.00073110726 -405.03155 0 1969900 -405.03155 -405.03155 -0.00016549962 -4.1004655e-05 -0.00030033186 -0.00015516235 -405.03155 0 1970000 -405.03155 -405.03155 -1.5543186e-08 -2.6739382e-08 -1.5197439e-08 -4.6927357e-09 -405.03155 0 1970100 -405.03155 -405.03155 -4.332127e-09 5.5987821e-09 -1.2150229e-08 -6.4449342e-09 -405.03155 0 1970124 -405.03155 -405.03155 3.0586082e-10 -7.0521431e-10 5.5289711e-10 1.0698997e-09 -405.03155 0 Loop time of 26.516 on 1 procs for 1292 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.030586883 -405.031550096 -405.031550096 Force two-norm initial, final = 0.758854 2.31244e-12 Force max component initial, final = 0.487205 9.13304e-13 Final line search alpha, max atom move = 1 9.13304e-13 Iterations, force evaluations = 1292 2584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.349 | 23.349 | 23.349 | 0.0 | 88.06 Neigh | 0.70215 | 0.70215 | 0.70215 | 0.0 | 2.65 Comm | 0.72093 | 0.72093 | 0.72093 | 0.0 | 2.72 Output | 0.00064135 | 0.00064135 | 0.00064135 | 0.0 | 0.00 Modify | 0.023299 | 0.023299 | 0.023299 | 0.0 | 0.09 Other | | 1.72 | | | 6.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7421 ave 7421 max 7421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43422 ave 43422 max 43422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43422 Ave neighs/atom = 374.328 Neighbor list builds = 85 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 : 1970124 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1970124 -404.98128 -404.98128 84.874851 -459.12384 276.20663 437.54176 -404.98128 0 1970200 -404.98191 -404.98191 -4.8023579 19.031057 -13.858692 -19.579438 -404.98191 0 1970300 -404.98192 -404.98192 2.4545592 0.68684275 10.517272 -3.8404367 -404.98192 0 1970400 -404.98192 -404.98192 0.25102748 -0.36153585 0.46728327 0.64733503 -404.98192 0 1970500 -404.98192 -404.98192 0.13849138 0.34978685 -0.051177036 0.11686432 -404.98192 0 1970600 -404.98192 -404.98192 0.00017569066 0.051629683 -0.081894882 0.030792272 -404.98192 0 1970700 -404.98192 -404.98192 -0.0041301974 0.081506461 -0.041965575 -0.051931478 -404.98192 0 1970800 -404.98192 -404.98192 0.012195456 0.0039481563 0.026454438 0.0061837742 -404.98192 0 1970900 -404.98192 -404.98192 -0.0025109181 -0.0089436961 -0.011496152 0.012907094 -404.98192 0 1971000 -404.98192 -404.98192 -0.0021094656 0.0021560324 0.0026086006 -0.01109303 -404.98192 0 1971006 -404.98192 -404.98192 -0.003781927 -0.0038378628 -0.0061295225 -0.0013783958 -404.98192 0 Loop time of 18.0793 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 = -404.981281352 -404.981919661 -404.981919661 Force two-norm initial, final = 0.603739 1.16138e-05 Force max component initial, final = 0.391996 5.233e-06 Final line search alpha, max atom move = 1 5.233e-06 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.979 | 15.979 | 15.979 | 0.0 | 88.38 Neigh | 0.46508 | 0.46508 | 0.46508 | 0.0 | 2.57 Comm | 0.47071 | 0.47071 | 0.47071 | 0.0 | 2.60 Output | 0.00042748 | 0.00042748 | 0.00042748 | 0.0 | 0.00 Modify | 0.0019631 | 0.0019631 | 0.0019631 | 0.0 | 0.01 Other | | 1.162 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43422 ave 43422 max 43422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43422 Ave neighs/atom = 374.328 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1971006 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1971006 -404.94611 -404.94611 73.281456 -298.91504 189.16987 329.58954 -404.94611 0 1971100 -404.94645 -404.94645 0.44738194 -2.2337851 8.8274264 -5.2514955 -404.94645 0 1971200 -404.94645 -404.94645 -0.066444732 -0.012429832 2.6207655 -2.8076698 -404.94645 0 1971300 -404.94645 -404.94645 -0.068293857 0.69774279 -3.1277364 2.225112 -404.94645 0 1971400 -404.94645 -404.94645 -0.62696291 0.14477631 -0.20995485 -1.8157102 -404.94645 0 1971500 -404.94645 -404.94645 -0.20584768 -0.2161166 -0.078695153 -0.32273128 -404.94645 0 1971600 -404.94645 -404.94645 -0.042125566 -0.0056342766 -0.10311147 -0.01763095 -404.94645 0 1971700 -404.94645 -404.94645 -0.0070696319 -0.0027962002 -0.013606837 -0.0048058589 -404.94645 0 1971800 -404.94645 -404.94645 -4.5574672e-06 1.2163278e-05 1.0762879e-05 -3.6598558e-05 -404.94645 0 1971900 -404.94645 -404.94645 3.4355642e-07 -5.1883699e-08 6.2645735e-07 4.5609559e-07 -404.94645 0 1971998 -404.94645 -404.94645 2.1534405e-09 5.5653884e-09 -3.6864375e-09 4.5813707e-09 -404.94645 0 Loop time of 20.2572 on 1 procs for 992 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.946114333 -404.946449295 -404.946449295 Force two-norm initial, final = 0.422498 9.29898e-12 Force max component initial, final = 0.28142 4.75292e-12 Final line search alpha, max atom move = 1 4.75292e-12 Iterations, force evaluations = 992 1984 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.012 | 18.012 | 18.012 | 0.0 | 88.92 Neigh | 0.3218 | 0.3218 | 0.3218 | 0.0 | 1.59 Comm | 0.55748 | 0.55748 | 0.55748 | 0.0 | 2.75 Output | 0.00047946 | 0.00047946 | 0.00047946 | 0.0 | 0.00 Modify | 0.079881 | 0.079881 | 0.079881 | 0.0 | 0.39 Other | | 1.285 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 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 : 1971998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1971998 -404.92798 -404.92798 52.680512 -129.04495 106.57327 180.51321 -404.92798 0 1972000 -404.92799 -404.92799 17.051908 40.84893 23.799607 -13.492811 -404.92799 0 1972100 -404.92807 -404.92807 7.1712681 7.1920188 3.6220527 10.699733 -404.92807 0 1972200 -404.92807 -404.92807 -0.31578395 -0.57382008 0.080430676 -0.45396244 -404.92807 0 1972300 -404.92807 -404.92807 -0.40600112 -0.58892779 0.22720514 -0.8562807 -404.92807 0 1972400 -404.92807 -404.92807 -0.072028886 -0.10283778 -0.13431238 0.021063499 -404.92807 0 1972500 -404.92807 -404.92807 -0.03634529 -0.10214414 0.068749805 -0.07564153 -404.92807 0 1972600 -404.92807 -404.92807 -0.00070488199 0.0028398828 -0.0018816352 -0.0030728936 -404.92807 0 Loop time of 12.2387 on 1 procs for 602 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.92797856 -404.928073891 -404.928073891 Force two-norm initial, final = 0.215547 4.08879e-06 Force max component initial, final = 0.15414 2.62389e-06 Final line search alpha, max atom move = 1 2.62389e-06 Iterations, force evaluations = 602 1204 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.036 | 11.036 | 11.036 | 0.0 | 90.18 Neigh | 0.18861 | 0.18861 | 0.18861 | 0.0 | 1.54 Comm | 0.22752 | 0.22752 | 0.22752 | 0.0 | 1.86 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.00 Modify | 0.0013413 | 0.0013413 | 0.0013413 | 0.0 | 0.01 Other | | 0.7845 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 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 : 1972600 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1972600 -404.92801 -404.92801 11.628803 20.6824 -0.015679772 14.219689 -404.92801 0 1972700 -404.92802 -404.92802 -0.66127087 -2.1301771 0.058560002 0.087804481 -404.92802 0 1972800 -404.92802 -404.92802 -0.34746983 -1.403929 0.47647903 -0.11495954 -404.92802 0 1972900 -404.92802 -404.92802 0.072198445 0.30153299 -0.28797797 0.20304031 -404.92802 0 1973000 -404.92802 -404.92802 -0.092209557 -0.16267033 -0.0097904275 -0.10416792 -404.92802 0 1973100 -404.92802 -404.92802 -0.029110217 -0.022412952 -0.010609593 -0.054308104 -404.92802 0 1973200 -404.92802 -404.92802 -0.01530563 -0.01122135 -0.0081432585 -0.026552281 -404.92802 0 1973300 -404.92802 -404.92802 -0.012993791 -0.023654623 -0.016787992 0.0014612431 -404.92802 0 1973400 -404.92802 -404.92802 -1.3261673e-06 -7.693884e-06 4.4976945e-06 -7.8231246e-07 -404.92802 0 1973500 -404.92802 -404.92802 9.359468e-09 2.3536417e-08 1.3708754e-09 3.1711112e-09 -404.92802 0 1973600 -404.92802 -404.92802 1.7797174e-09 -8.9278615e-09 -6.5875223e-10 1.4925766e-08 -404.92802 0 1973632 -404.92802 -404.92802 6.1739552e-09 1.0021987e-08 6.0343611e-09 2.4655172e-09 -404.92802 0 Loop time of 20.6454 on 1 procs for 1032 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.928014276 -404.92802316 -404.92802316 Force two-norm initial, final = 0.0255262 1.34976e-11 Force max component initial, final = 0.0176614 8.5581e-12 Final line search alpha, max atom move = 1 8.5581e-12 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.616 | 18.616 | 18.616 | 0.0 | 90.17 Neigh | 0.046372 | 0.046372 | 0.046372 | 0.0 | 0.22 Comm | 0.57171 | 0.57171 | 0.57171 | 0.0 | 2.77 Output | 0.00049353 | 0.00049353 | 0.00049353 | 0.0 | 0.00 Modify | 0.0024407 | 0.0024407 | 0.0024407 | 0.0 | 0.01 Other | | 1.408 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7439 ave 7439 max 7439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 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 : 1973632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1973632 -404.94639 -404.94639 -57.774085 123.8296 -116.40428 -180.74757 -404.94639 0 1973700 -404.9465 -404.9465 2.3082588 3.8026428 5.5415878 -2.4194541 -404.9465 0 1973800 -404.9465 -404.9465 -4.5783018 -5.9421159 -4.0288618 -3.7639279 -404.9465 0 1973900 -404.9465 -404.9465 -0.6223623 -0.42275503 -0.80091771 -0.64341415 -404.9465 0 1974000 -404.9465 -404.9465 0.011608691 0.03024986 -0.024809195 0.029385407 -404.9465 0 1974100 -404.9465 -404.9465 -0.00078878015 -0.006614717 0.0081062181 -0.0038578416 -404.9465 0 1974200 -404.9465 -404.9465 -0.00074680023 0.0035636102 -0.0064731082 0.00066909739 -404.9465 0 1974300 -404.9465 -404.9465 -0.0013899852 -0.0046696979 0.0024249677 -0.0019252253 -404.9465 0 1974303 -404.9465 -404.9465 0.0015286115 -0.00070846267 0.0023066787 0.0029876183 -404.9465 0 Loop time of 13.5762 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 = -404.946392328 -404.946500789 -404.946500789 Force two-norm initial, final = 0.217908 6.52622e-06 Force max component initial, final = 0.154347 2.55128e-06 Final line search alpha, max atom move = 1 2.55128e-06 Iterations, force evaluations = 671 1342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.255 | 12.255 | 12.255 | 0.0 | 90.27 Neigh | 0.18948 | 0.18948 | 0.18948 | 0.0 | 1.40 Comm | 0.27809 | 0.27809 | 0.27809 | 0.0 | 2.05 Output | 0.00033402 | 0.00033402 | 0.00033402 | 0.0 | 0.00 Modify | 0.0014923 | 0.0014923 | 0.0014923 | 0.0 | 0.01 Other | | 0.8521 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7439 ave 7439 max 7439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43458 ave 43458 max 43458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43458 Ave neighs/atom = 374.638 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 : 1974303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1974303 -404.98173 -404.98173 -71.888111 306.32152 -202.28228 -319.70357 -404.98173 0 1974400 -404.98207 -404.98207 -6.1595021 -18.381064 3.3115291 -3.4089712 -404.98207 0 1974500 -404.98207 -404.98207 -1.0084705 1.0767661 -2.4749896 -1.627188 -404.98207 0 1974600 -404.98207 -404.98207 0.22173217 -0.081155859 0.39518718 0.35116518 -404.98207 0 1974700 -404.98207 -404.98207 -0.020788043 -0.06915448 -0.058420286 0.065210638 -404.98207 0 1974800 -404.98207 -404.98207 0.10003707 0.47228157 0.022450662 -0.19462103 -404.98207 0 1974900 -404.98207 -404.98207 0.0015241113 0.0034428101 0.0016757997 -0.00054627595 -404.98207 0 1975000 -404.98207 -404.98207 0.0002420652 6.0660045e-05 0.00025247311 0.00041306244 -404.98207 0 1975050 -404.98207 -404.98207 5.5079677e-08 3.9690701e-06 -3.9974077e-06 1.9357667e-07 -404.98207 0 Loop time of 15.3354 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 = -404.981731352 -404.982072778 -404.982072778 Force two-norm initial, final = 0.425475 8.67581e-09 Force max component initial, final = 0.272995 3.41351e-09 Final line search alpha, max atom move = 1 3.41351e-09 Iterations, force evaluations = 747 1494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.347 | 13.347 | 13.347 | 0.0 | 87.03 Neigh | 0.53922 | 0.53922 | 0.53922 | 0.0 | 3.52 Comm | 0.39795 | 0.39795 | 0.39795 | 0.0 | 2.59 Output | 0.00032496 | 0.00032496 | 0.00032496 | 0.0 | 0.00 Modify | 0.0016661 | 0.0016661 | 0.0016661 | 0.0 | 0.01 Other | | 1.05 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7450 ave 7450 max 7450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43464 ave 43464 max 43464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43464 Ave neighs/atom = 374.69 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 : 1975050 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1975050 -405.03102 -405.03102 -101.15198 435.93125 -287.65342 -451.73376 -405.03102 0 1975100 -405.03166 -405.03166 -17.340155 -0.81894874 14.402916 -65.604432 -405.03166 0 1975200 -405.03169 -405.03169 0.69984189 -0.35353517 -3.6513314 6.1043923 -405.03169 0 1975300 -405.03169 -405.03169 -0.49017158 -0.55835038 0.33347898 -1.2456433 -405.03169 0 1975400 -405.03169 -405.03169 -0.44111439 0.20005106 -1.2486277 -0.27476659 -405.03169 0 1975500 -405.03169 -405.03169 -0.16781783 -0.29069836 -0.2919364 0.079181279 -405.03169 0 1975600 -405.03169 -405.03169 0.11207891 0.013903907 0.15815176 0.16418106 -405.03169 0 1975700 -405.03169 -405.03169 0.016900075 0.001092729 0.026467535 0.02313996 -405.03169 0 1975800 -405.03169 -405.03169 0.00088063276 -0.037468201 0.030312848 0.0097972506 -405.03169 0 1975900 -405.03169 -405.03169 1.7468038e-07 -7.5163885e-06 -7.9115005e-06 1.595193e-05 -405.03169 0 1975976 -405.03169 -405.03169 1.0315333e-08 3.8682785e-09 2.1514106e-09 2.4926309e-08 -405.03169 0 Loop time of 19.3092 on 1 procs for 926 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.031020384 -405.031688543 -405.031688543 Force two-norm initial, final = 0.602744 3.09747e-11 Force max component initial, final = 0.385714 2.1285e-11 Final line search alpha, max atom move = 1 2.1285e-11 Iterations, force evaluations = 926 1852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.015 | 17.015 | 17.015 | 0.0 | 88.12 Neigh | 0.51069 | 0.51069 | 0.51069 | 0.0 | 2.64 Comm | 0.56348 | 0.56348 | 0.56348 | 0.0 | 2.92 Output | 0.020778 | 0.020778 | 0.020778 | 0.0 | 0.11 Modify | 0.038876 | 0.038876 | 0.038876 | 0.0 | 0.20 Other | | 1.161 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7442 ave 7442 max 7442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43500 ave 43500 max 43500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43500 Ave neighs/atom = 375 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 : 1975976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1975976 -405.08972 -405.08972 -108.82986 564.50079 -374.81206 -516.17832 -405.08972 0 1976000 -405.09057 -405.09057 75.697529 19.17973 131.80023 76.112624 -405.09057 0 1976100 -405.09066 -405.09066 3.3069131 -6.1712161 -3.5366788 19.628634 -405.09066 0 1976200 -405.09066 -405.09066 2.2084133 2.4046522 2.711889 1.5086988 -405.09066 0 1976300 -405.09066 -405.09066 -0.57941465 -0.40934994 -0.97820116 -0.35069285 -405.09066 0 1976400 -405.09066 -405.09066 -0.042504329 -0.048759454 -0.0054432571 -0.073310275 -405.09066 0 1976500 -405.09066 -405.09066 -0.069576381 -0.089233747 -0.010101006 -0.10939439 -405.09066 0 1976600 -405.09066 -405.09066 0.0022221225 0.0034863189 0.0028637349 0.00031631369 -405.09066 0 1976700 -405.09066 -405.09066 2.7665075e-05 0.00020594461 6.1084936e-05 -0.00018403432 -405.09066 0 1976781 -405.09066 -405.09066 -8.828921e-09 1.7349659e-09 -2.0311979e-08 -7.9097501e-09 -405.09066 0 Loop time of 17.4877 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 = -405.089720085 -405.090661206 -405.090661206 Force two-norm initial, final = 0.742019 2.3068e-11 Force max component initial, final = 0.481962 1.73436e-11 Final line search alpha, max atom move = 1 1.73436e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.484 | 14.484 | 14.484 | 0.0 | 82.83 Neigh | 1.1713 | 1.1713 | 1.1713 | 0.0 | 6.70 Comm | 0.48281 | 0.48281 | 0.48281 | 0.0 | 2.76 Output | 0.00038362 | 0.00038362 | 0.00038362 | 0.0 | 0.00 Modify | 0.0018413 | 0.0018413 | 0.0018413 | 0.0 | 0.01 Other | | 1.347 | | | 7.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43532 ave 43532 max 43532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43532 Ave neighs/atom = 375.276 Neighbor list builds = 142 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 : 1976781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1976781 -405.15202 -405.15202 -109.2594 658.23332 -447.5922 -538.41932 -405.15202 0 1976800 -405.15294 -405.15294 9.1746735 -24.906631 26.573217 25.857434 -405.15294 0 1976900 -405.15309 -405.15309 9.4112176 13.235489 12.834845 2.1633184 -405.15309 0 1977000 -405.15309 -405.15309 5.5153241 7.8838154 0.43128885 8.2308682 -405.15309 0 1977100 -405.1531 -405.1531 1.4073513 2.229884 1.7119527 0.28021731 -405.1531 0 1977200 -405.1531 -405.1531 0.05401498 0.86837099 -1.6127009 0.90637488 -405.1531 0 1977300 -405.1531 -405.1531 0.27000258 0.356763 0.23892344 0.21432131 -405.1531 0 1977400 -405.1531 -405.1531 0.050562185 0.10166012 0.069464937 -0.0194385 -405.1531 0 1977500 -405.1531 -405.1531 0.00093339898 -0.014050584 -0.019076262 0.035927043 -405.1531 0 1977600 -405.1531 -405.1531 -0.01171683 -0.014898472 -0.01104641 -0.0092056096 -405.1531 0 1977700 -405.1531 -405.1531 -0.0027264688 -0.0011481502 -0.0042452514 -0.0027860048 -405.1531 0 1977800 -405.1531 -405.1531 -2.8902036e-05 -8.5253416e-05 2.8352039e-05 -2.9804733e-05 -405.1531 0 1977900 -405.1531 -405.1531 -6.6779125e-09 6.2300804e-07 -9.0306778e-07 2.60026e-07 -405.1531 0 1978000 -405.1531 -405.1531 -5.4189317e-09 -1.1139536e-08 -1.2302786e-09 -3.8869808e-09 -405.1531 0 1978028 -405.1531 -405.1531 -3.6143761e-08 1.7322479e-08 -5.1374303e-08 -7.4379458e-08 -405.1531 0 Loop time of 25.8326 on 1 procs for 1247 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.152022192 -405.153095687 -405.153095687 Force two-norm initial, final = 0.834807 7.98835e-11 Force max component initial, final = 0.561937 6.35051e-11 Final line search alpha, max atom move = 1 6.35051e-11 Iterations, force evaluations = 1247 2494 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.606 | 22.606 | 22.606 | 0.0 | 87.51 Neigh | 0.80322 | 0.80322 | 0.80322 | 0.0 | 3.11 Comm | 0.66766 | 0.66766 | 0.66766 | 0.0 | 2.58 Output | 0.00064063 | 0.00064063 | 0.00064063 | 0.0 | 0.00 Modify | 0.023258 | 0.023258 | 0.023258 | 0.0 | 0.09 Other | | 1.732 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43544 ave 43544 max 43544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43544 Ave neighs/atom = 375.379 Neighbor list builds = 80 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1978028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1978028 -405.20991 -405.20991 -88.023531 708.37162 -512.11433 -460.32789 -405.20991 0 1978100 -405.21085 -405.21085 19.545036 14.235961 14.635992 29.763154 -405.21085 0 1978200 -405.21087 -405.21087 -4.6291909 -4.475423 -7.911241 -1.5009086 -405.21087 0 1978300 -405.21087 -405.21087 1.6138348 3.4597795 -1.8727422 3.2544673 -405.21087 0 1978400 -405.21087 -405.21087 0.081845133 -0.074119238 -0.016074386 0.33572902 -405.21087 0 1978500 -405.21087 -405.21087 0.52799246 0.28238176 0.63217122 0.6694244 -405.21087 0 1978600 -405.21087 -405.21087 -0.20332401 -0.12698604 -0.19888264 -0.28410334 -405.21087 0 1978700 -405.21087 -405.21087 0.073600136 0.028694084 0.053243551 0.13886278 -405.21087 0 1978800 -405.21087 -405.21087 0.0097815215 0.024452627 -0.0052224504 0.010114387 -405.21087 0 1978900 -405.21087 -405.21087 -0.0055226037 -0.011958692 -0.0083500224 0.0037409034 -405.21087 0 1979000 -405.21087 -405.21087 -0.0042285607 -0.004586421 -0.0035711779 -0.0045280831 -405.21087 0 1979061 -405.21087 -405.21087 0.010269488 0.0028655131 0.0074644025 0.020478547 -405.21087 0 Loop time of 21.5217 on 1 procs for 1033 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.20991081 -405.210874965 -405.210874965 Force two-norm initial, final = 0.855209 2.34426e-05 Force max component initial, final = 0.604684 1.74828e-05 Final line search alpha, max atom move = 1 1.74828e-05 Iterations, force evaluations = 1033 2066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.806 | 18.806 | 18.806 | 0.0 | 87.38 Neigh | 0.75298 | 0.75298 | 0.75298 | 0.0 | 3.50 Comm | 0.58914 | 0.58914 | 0.58914 | 0.0 | 2.74 Output | 0.00050282 | 0.00050282 | 0.00050282 | 0.0 | 0.00 Modify | 0.0023367 | 0.0023367 | 0.0023367 | 0.0 | 0.01 Other | | 1.371 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7424 ave 7424 max 7424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43552 ave 43552 max 43552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43552 Ave neighs/atom = 375.448 Neighbor list builds = 88 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1979061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1979061 -405.25412 -405.25412 -74.254021 700.44249 -559.78926 -363.4153 -405.25412 0 1979100 -405.25476 -405.25476 16.048967 3.5695544 18.191505 26.385842 -405.25476 0 1979200 -405.25479 -405.25479 -5.2263785 -15.633181 5.0057634 -5.0517179 -405.25479 0 1979300 -405.25479 -405.25479 -4.1895013 -4.5986876 -9.8209607 1.8511444 -405.25479 0 1979400 -405.25479 -405.25479 0.038641596 0.01258539 -0.12178692 0.22512632 -405.25479 0 1979500 -405.25479 -405.25479 -0.37764751 0.17459741 -0.18468155 -1.1228584 -405.25479 0 1979600 -405.25479 -405.25479 0.066357876 -0.03409823 0.21067197 0.022499888 -405.25479 0 1979700 -405.25479 -405.25479 -0.056611842 -0.11246647 -0.19358012 0.13621107 -405.25479 0 1979800 -405.25479 -405.25479 -0.19827022 0.033736859 -0.31185237 -0.31669516 -405.25479 0 1979900 -405.25479 -405.25479 0.008832791 0.0043301727 0.0043999311 0.017768269 -405.25479 0 1980000 -405.25479 -405.25479 0.0011330745 0.0019349119 0.00084752951 0.00061678198 -405.25479 0 1980100 -405.25479 -405.25479 1.6354228e-05 3.6035281e-05 1.7501951e-05 -4.4745462e-06 -405.25479 0 1980200 -405.25479 -405.25479 4.7900216e-09 4.4256286e-08 -2.8846634e-08 -1.0395867e-09 -405.25479 0 1980249 -405.25479 -405.25479 -3.0734569e-09 -3.1245347e-09 4.1961689e-09 -1.0292005e-08 -405.25479 0 Loop time of 24.3306 on 1 procs for 1188 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.254123145 -405.254793396 -405.254793396 Force two-norm initial, final = 0.833115 1.24696e-11 Force max component initial, final = 0.59787 8.78555e-12 Final line search alpha, max atom move = 1 8.78555e-12 Iterations, force evaluations = 1188 2376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.345 | 21.345 | 21.345 | 0.0 | 87.73 Neigh | 0.6309 | 0.6309 | 0.6309 | 0.0 | 2.59 Comm | 0.71611 | 0.71611 | 0.71611 | 0.0 | 2.94 Output | 0.00058413 | 0.00058413 | 0.00058413 | 0.0 | 0.00 Modify | 0.002666 | 0.002666 | 0.002666 | 0.0 | 0.01 Other | | 1.635 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7406 ave 7406 max 7406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43562 ave 43562 max 43562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43562 Ave neighs/atom = 375.534 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1980249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1980249 -405.27515 -405.27515 -55.614908 625.06065 -593.81565 -198.08973 -405.27515 0 1980300 -405.27545 -405.27545 -4.7730941 -8.5344964 -1.4958959 -4.2888899 -405.27545 0 1980400 -405.27546 -405.27546 0.15675293 2.0407184 0.70743994 -2.2778995 -405.27546 0 1980500 -405.27546 -405.27546 -2.0000499 -1.7868056 -2.0258403 -2.1875038 -405.27546 0 1980600 -405.27546 -405.27546 0.30603817 0.48987259 0.50617771 -0.077935772 -405.27546 0 1980700 -405.27546 -405.27546 -0.0013882529 -0.01747223 -0.013881058 0.02718853 -405.27546 0 1980800 -405.27546 -405.27546 -5.4788167e-05 0.00017317767 9.5910506e-07 -0.00033850127 -405.27546 0 1980900 -405.27546 -405.27546 -1.2895935e-07 -4.787489e-08 -1.7049251e-07 -1.6851066e-07 -405.27546 0 1980927 -405.27546 -405.27546 3.9046234e-09 -1.5343005e-09 9.6005127e-09 3.6476578e-09 -405.27546 0 Loop time of 13.8342 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 = -405.2751514 -405.275458405 -405.275458405 Force two-norm initial, final = 0.757131 1.6855e-11 Force max component initial, final = 0.533492 8.19641e-12 Final line search alpha, max atom move = 1 8.19641e-12 Iterations, force evaluations = 678 1356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.398 | 12.398 | 12.398 | 0.0 | 89.62 Neigh | 0.22962 | 0.22962 | 0.22962 | 0.0 | 1.66 Comm | 0.27901 | 0.27901 | 0.27901 | 0.0 | 2.02 Output | 0.00035191 | 0.00035191 | 0.00035191 | 0.0 | 0.00 Modify | 0.021868 | 0.021868 | 0.021868 | 0.0 | 0.16 Other | | 0.9057 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7406 ave 7406 max 7406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43586 ave 43586 max 43586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43586 Ave neighs/atom = 375.741 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 : 1980927 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1980927 -405.26464 -405.26464 11.468233 545.75568 -584.42907 73.078085 -405.26464 0 1981000 -405.26488 -405.26488 -3.5410413 -1.1996658 -5.1083611 -4.315097 -405.26488 0 1981100 -405.26488 -405.26488 -0.047800003 -0.04533629 -0.20721007 0.10914635 -405.26488 0 1981200 -405.26488 -405.26488 -0.230182 0.16364403 -0.26903487 -0.58515515 -405.26488 0 1981300 -405.26488 -405.26488 0.025879687 0.10098161 0.026210785 -0.049553332 -405.26488 0 1981400 -405.26488 -405.26488 0.0010099728 0.0011299258 0.0027521135 -0.00085212082 -405.26488 0 1981499 -405.26488 -405.26488 -0.00063203327 -0.0016461908 -0.00024809227 -1.8166858e-06 -405.26488 0 Loop time of 11.7078 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 = -405.264638197 -405.26488341 -405.26488341 Force two-norm initial, final = 0.686222 1.45269e-06 Force max component initial, final = 0.498793 1.40437e-06 Final line search alpha, max atom move = 1 1.40437e-06 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.632 | 10.632 | 10.632 | 0.0 | 90.81 Neigh | 0.098306 | 0.098306 | 0.098306 | 0.0 | 0.84 Comm | 0.14643 | 0.14643 | 0.14643 | 0.0 | 1.25 Output | 0.00023293 | 0.00023293 | 0.00023293 | 0.0 | 0.00 Modify | 0.0012746 | 0.0012746 | 0.0012746 | 0.0 | 0.01 Other | | 0.8295 | | | 7.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7387 ave 7387 max 7387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43566 ave 43566 max 43566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43566 Ave neighs/atom = 375.569 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 : 1981499 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1981499 -405.21686 -405.21686 77.259011 401.34668 -568.31252 398.74287 -405.21686 0 1981500 -405.217 -405.217 -79.071034 -2.8725684 -86.883794 -147.45674 -405.217 0 1981600 -405.21753 -405.21753 -3.6887194 -7.9097929 -1.3540141 -1.8023512 -405.21753 0 1981700 -405.21754 -405.21754 0.58328826 -2.5906629 3.4173555 0.92317224 -405.21754 0 1981800 -405.21754 -405.21754 -1.9777071 -2.8730866 -1.5412381 -1.5187965 -405.21754 0 1981900 -405.21754 -405.21754 0.020182411 -0.11475009 -0.0080395634 0.18333688 -405.21754 0 1982000 -405.21754 -405.21754 0.064121058 -0.13922513 0.25644582 0.075142485 -405.21754 0 1982100 -405.21754 -405.21754 -0.031906966 -0.037200331 -0.036261029 -0.022259537 -405.21754 0 1982155 -405.21754 -405.21754 -0.023900403 -0.027502776 -0.022635373 -0.021563059 -405.21754 0 Loop time of 13.6627 on 1 procs for 656 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.216859099 -405.217536785 -405.217536785 Force two-norm initial, final = 0.695314 3.64358e-05 Force max component initial, final = 0.484988 2.34671e-05 Final line search alpha, max atom move = 1 2.34671e-05 Iterations, force evaluations = 656 1312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.736 | 11.736 | 11.736 | 0.0 | 85.90 Neigh | 0.32424 | 0.32424 | 0.32424 | 0.0 | 2.37 Comm | 0.48674 | 0.48674 | 0.48674 | 0.0 | 3.56 Output | 0.020718 | 0.020718 | 0.020718 | 0.0 | 0.15 Modify | 0.021917 | 0.021917 | 0.021917 | 0.0 | 0.16 Other | | 1.073 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7396 ave 7396 max 7396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43582 ave 43582 max 43582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43582 Ave neighs/atom = 375.707 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1982155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1982155 -405.13028 -405.13028 158.91375 227.47903 -514.78134 764.04357 -405.13028 0 1982200 -405.13211 -405.13211 -3.0673382 -1.2654767 1.2986467 -9.2351846 -405.13211 0 1982300 -405.13219 -405.13219 -4.9012316 3.0424248 3.5780468 -21.324166 -405.13219 0 1982400 -405.13219 -405.13219 -0.71733653 -2.6119236 2.5389586 -2.0790446 -405.13219 0 1982500 -405.1322 -405.1322 0.86340635 -1.1650488 0.96468079 2.790587 -405.1322 0 1982600 -405.1322 -405.1322 -0.081966757 -0.080699192 -0.04556868 -0.1196324 -405.1322 0 1982700 -405.1322 -405.1322 -0.024726638 -0.008489051 -0.021115997 -0.044574865 -405.1322 0 1982800 -405.1322 -405.1322 -0.018293828 -0.0010169341 -0.03703784 -0.016826711 -405.1322 0 1982900 -405.1322 -405.1322 -0.0061587311 -0.10538223 0.035822454 0.051083584 -405.1322 0 1983000 -405.1322 -405.1322 0.0012028494 0.0016078064 0.0006327318 0.0013680101 -405.1322 0 1983052 -405.1322 -405.1322 0.00037666189 0.00090473914 0.00022545108 -2.0454992e-07 -405.1322 0 Loop time of 19.0364 on 1 procs for 897 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.130275259 -405.132195199 -405.132195199 Force two-norm initial, final = 0.839806 8.10073e-07 Force max component initial, final = 0.652066 7.7216e-07 Final line search alpha, max atom move = 1 7.7216e-07 Iterations, force evaluations = 897 1794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.421 | 16.421 | 16.421 | 0.0 | 86.26 Neigh | 0.82119 | 0.82119 | 0.82119 | 0.0 | 4.31 Comm | 0.57888 | 0.57888 | 0.57888 | 0.0 | 3.04 Output | 0.00043797 | 0.00043797 | 0.00043797 | 0.0 | 0.00 Modify | 0.022406 | 0.022406 | 0.022406 | 0.0 | 0.12 Other | | 1.193 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7395 ave 7395 max 7395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43514 ave 43514 max 43514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43514 Ave neighs/atom = 375.121 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 : 1983052 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1983052 -405.0082 -405.0082 255.12268 65.425568 -436.77879 1136.7213 -405.0082 0 1983100 -405.0119 -405.0119 -1.3349509 -12.997011 41.793474 -32.801316 -405.0119 0 1983200 -405.01205 -405.01205 -7.2146007 -7.2028336 -17.249917 2.8089489 -405.01205 0 1983300 -405.01206 -405.01206 -1.8919601 -1.8073894 -6.2730025 2.4045115 -405.01206 0 1983400 -405.01206 -405.01206 2.5356191 2.6827232 -3.0349781 7.9591122 -405.01206 0 1983500 -405.01206 -405.01206 -2.2495024 -2.9227326 -1.2496223 -2.5761524 -405.01206 0 1983600 -405.01206 -405.01206 -0.044357223 -0.15756517 0.12090532 -0.096411824 -405.01206 0 1983700 -405.01206 -405.01206 -0.018411574 -0.040084871 0.0084547001 -0.023604552 -405.01206 0 1983800 -405.01206 -405.01206 -0.0014504575 -0.0016488872 -0.001268099 -0.0014343864 -405.01206 0 1983815 -405.01206 -405.01206 0.00014164321 6.4831325e-05 0.00021994765 0.00014015066 -405.01206 0 Loop time of 16.3929 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 = energy tolerance Energy initial, next-to-last, final = -405.008204612 -405.012062575 -405.012062575 Force two-norm initial, final = 1.0883 5.46835e-07 Force max component initial, final = 0.970238 1.87805e-07 Final line search alpha, max atom move = 1 1.87805e-07 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.01 | 14.01 | 14.01 | 0.0 | 85.46 Neigh | 0.8944 | 0.8944 | 0.8944 | 0.0 | 5.46 Comm | 0.43811 | 0.43811 | 0.43811 | 0.0 | 2.67 Output | 0.00037217 | 0.00037217 | 0.00037217 | 0.0 | 0.00 Modify | 0.0016928 | 0.0016928 | 0.0016928 | 0.0 | 0.01 Other | | 1.048 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7394 ave 7394 max 7394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43482 ave 43482 max 43482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43482 Ave neighs/atom = 374.845 Neighbor list builds = 116 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 : 1983815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1983815 -404.85823 -404.85823 284.38607 -126.98897 -375.83413 1355.9813 -404.85823 0 1983900 -404.8639 -404.8639 18.572324 50.592899 -0.20775761 5.3318296 -404.8639 0 1984000 -404.86396 -404.86396 -0.6332092 2.5909005 -6.0655652 1.5750371 -404.86396 0 1984100 -404.86396 -404.86396 -2.2353976 0.21286713 -1.3264492 -5.5926107 -404.86396 0 1984200 -404.86396 -404.86396 0.1986414 0.40490177 -0.3010468 0.49206922 -404.86396 0 1984300 -404.86396 -404.86396 0.070812566 0.22657126 0.15291936 -0.16705292 -404.86396 0 1984392 -404.86396 -404.86396 0.01620826 -0.027274692 -0.023601404 0.099500877 -404.86396 0 Loop time of 12.5738 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 = -404.858227725 -404.86395912 -404.86395912 Force two-norm initial, final = 1.26886 0.000107585 Force max component initial, final = 1.15762 8.49264e-05 Final line search alpha, max atom move = 1 8.49264e-05 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.75 | 10.75 | 10.75 | 0.0 | 85.49 Neigh | 0.82742 | 0.82742 | 0.82742 | 0.0 | 6.58 Comm | 0.29021 | 0.29021 | 0.29021 | 0.0 | 2.31 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.00 Modify | 0.021655 | 0.021655 | 0.021655 | 0.0 | 0.17 Other | | 0.6843 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7384 ave 7384 max 7384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43466 ave 43466 max 43466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43466 Ave neighs/atom = 374.707 Neighbor list builds = 94 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1984392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1984392 -404.69009 -404.69009 344.84221 -275.76693 -309.77222 1620.0658 -404.69009 0 1984400 -404.69576 -404.69576 45.948045 146.36668 66.987763 -75.510311 -404.69576 0 1984500 -404.69741 -404.69741 0.77057214 2.424298 6.8161261 -6.9287077 -404.69741 0 1984600 -404.69744 -404.69744 -8.3146144 -9.5708863 -18.697689 3.3247319 -404.69744 0 1984700 -404.69744 -404.69744 -2.8031325 -6.4645008 0.35803801 -2.3029347 -404.69744 0 1984800 -404.69744 -404.69744 -0.90600622 -1.2391645 0.86422451 -2.3430786 -404.69744 0 1984900 -404.69744 -404.69744 -0.34281882 -0.44896299 0.074103616 -0.65359708 -404.69744 0 1985000 -404.69744 -404.69744 0.60946749 -0.052790199 1.0836609 0.79753173 -404.69744 0 1985100 -404.69744 -404.69744 -0.58874089 -0.88971482 -0.48119868 -0.39530917 -404.69744 0 1985200 -404.69744 -404.69744 0.013180807 -0.069635264 -0.011197695 0.12037538 -404.69744 0 1985300 -404.69744 -404.69744 -0.0050550536 -0.014190595 -0.0045542933 0.0035797276 -404.69744 0 Loop time of 19.3476 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 = -404.690087393 -404.697441328 -404.697441328 Force two-norm initial, final = 1.49721 1.67191e-05 Force max component initial, final = 1.38341 1.21232e-05 Final line search alpha, max atom move = 1 1.21232e-05 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.832 | 16.832 | 16.832 | 0.0 | 87.00 Neigh | 0.95305 | 0.95305 | 0.95305 | 0.0 | 4.93 Comm | 0.65391 | 0.65391 | 0.65391 | 0.0 | 3.38 Output | 0.00046849 | 0.00046849 | 0.00046849 | 0.0 | 0.00 Modify | 0.0020742 | 0.0020742 | 0.0020742 | 0.0 | 0.01 Other | | 0.9063 | | | 4.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7384 ave 7384 max 7384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43438 ave 43438 max 43438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43438 Ave neighs/atom = 374.466 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 : 1985300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1985300 -404.51387 -404.51387 362.39209 -405.35215 -246.39534 1738.9237 -404.51387 0 1985400 -404.522 -404.522 0.65784505 46.656608 -21.142804 -23.540269 -404.522 0 1985500 -404.52204 -404.52204 -7.8757971 -9.5885902 -9.7557363 -4.2830646 -404.52204 0 1985600 -404.52204 -404.52204 -6.3937333 -8.2017707 -8.0683419 -2.9110875 -404.52204 0 1985700 -404.52204 -404.52204 -0.64567927 -2.1025551 0.84386358 -0.67834627 -404.52204 0 1985800 -404.52204 -404.52204 -1.2774094 -2.8441631 -0.77313475 -0.21493024 -404.52204 0 1985900 -404.52204 -404.52204 -0.55720685 -1.2318655 0.41876406 -0.85851911 -404.52204 0 1986000 -404.52204 -404.52204 0.075830501 -0.07152808 -0.11613818 0.41515776 -404.52204 0 1986100 -404.52204 -404.52204 0.14063209 0.2496404 0.23340121 -0.061145325 -404.52204 0 1986200 -404.52204 -404.52204 -0.0043951917 -0.019522878 -0.048441205 0.054778508 -404.52204 0 1986300 -404.52204 -404.52204 0.00019961784 0.00026529287 0.00013901472 0.00019454593 -404.52204 0 1986400 -404.52204 -404.52204 -4.4986795e-08 -2.2021067e-08 -3.1715405e-07 2.0421473e-07 -404.52204 0 1986480 -404.52204 -404.52204 -1.4433551e-08 -1.4432772e-08 -2.632368e-10 -2.8604643e-08 -404.52204 0 Loop time of 25.5004 on 1 procs for 1180 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.513868897 -404.522044453 -404.522044453 Force two-norm initial, final = 1.61217 2.81382e-11 Force max component initial, final = 1.48532 2.44274e-11 Final line search alpha, max atom move = 1 2.44274e-11 Iterations, force evaluations = 1180 2360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.36 | 21.36 | 21.36 | 0.0 | 83.76 Neigh | 1.761 | 1.761 | 1.761 | 0.0 | 6.91 Comm | 0.77869 | 0.77869 | 0.77869 | 0.0 | 3.05 Output | 0.016894 | 0.016894 | 0.016894 | 0.0 | 0.07 Modify | 0.0027189 | 0.0027189 | 0.0027189 | 0.0 | 0.01 Other | | 1.581 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7393 ave 7393 max 7393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43408 ave 43408 max 43408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43408 Ave neighs/atom = 374.207 Neighbor list builds = 192 Dangerous builds = 119 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1986480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1986480 -404.33835 -404.33835 350.5417 -499.30716 -198.50851 1749.4408 -404.33835 0 1986500 -404.34574 -404.34574 -104.43664 -30.660009 -154.87735 -127.77257 -404.34574 0 1986600 -404.34646 -404.34646 -1.29174 -20.047198 6.0163471 10.155631 -404.34646 0 1986700 -404.34648 -404.34648 -3.1276024 -2.3645864 -4.9304768 -2.0877441 -404.34648 0 1986800 -404.34648 -404.34648 0.2033851 2.7435446 -2.8826256 0.74923626 -404.34648 0 1986900 -404.34648 -404.34648 -0.041168996 -0.37640652 -0.55568812 0.80858765 -404.34648 0 1987000 -404.34648 -404.34648 -0.054347315 0.040987323 -0.57069945 0.36667018 -404.34648 0 1987100 -404.34648 -404.34648 0.066554527 0.508904 0.29772959 -0.60697001 -404.34648 0 1987200 -404.34648 -404.34648 0.16972652 0.18147829 0.1825803 0.14512098 -404.34648 0 1987300 -404.34648 -404.34648 -0.053932462 0.31352102 0.056693978 -0.53201238 -404.34648 0 1987400 -404.34648 -404.34648 -0.14444502 0.1220642 -0.41785637 -0.13754288 -404.34648 0 1987500 -404.34648 -404.34648 0.1977665 0.16026401 0.15686049 0.27617502 -404.34648 0 1987600 -404.34648 -404.34648 0.051373077 0.19573227 -0.0727407 0.03112766 -404.34648 0 1987700 -404.34648 -404.34648 0.074810223 0.079513091 0.075631903 0.069285675 -404.34648 0 1987800 -404.34648 -404.34648 0.014848364 0.022695895 0.02341701 -0.0015678144 -404.34648 0 1987900 -404.34648 -404.34648 -0.036799867 -0.017133548 -0.015217486 -0.078048567 -404.34648 0 1988000 -404.34648 -404.34648 0.0014676542 -0.0012894152 -0.0015545688 0.0072469466 -404.34648 0 1988100 -404.34648 -404.34648 -3.9515283e-06 -7.3901709e-06 -8.9353122e-06 4.4708982e-06 -404.34648 0 1988145 -404.34648 -404.34648 -5.6938157e-08 9.1344295e-07 -3.3761997e-07 -7.4663746e-07 -404.34648 0 Loop time of 34.621 on 1 procs for 1665 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.338350163 -404.346482436 -404.346482436 Force two-norm initial, final = 1.63591 1.17333e-09 Force max component initial, final = 1.49476 7.80905e-10 Final line search alpha, max atom move = 1 7.80905e-10 Iterations, force evaluations = 1665 3330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.752 | 29.752 | 29.752 | 0.0 | 85.93 Neigh | 1.0616 | 1.0616 | 1.0616 | 0.0 | 3.07 Comm | 0.84779 | 0.84779 | 0.84779 | 0.0 | 2.45 Output | 0.017192 | 0.017192 | 0.017192 | 0.0 | 0.05 Modify | 0.0037785 | 0.0037785 | 0.0037785 | 0.0 | 0.01 Other | | 2.939 | | | 8.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7393 ave 7393 max 7393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43363 ave 43363 max 43363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43363 Ave neighs/atom = 373.819 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 : 1988145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1988145 -404.17092 -404.17092 344.49371 -528.40336 -143.3946 1705.2791 -404.17092 0 1988200 -404.17818 -404.17818 -57.475949 63.698361 -116.99143 -119.13477 -404.17818 0 1988300 -404.17841 -404.17841 -8.1004039 -5.7284215 -5.0061494 -13.566641 -404.17841 0 1988400 -404.17842 -404.17842 -0.35869488 0.36562393 0.14203713 -1.5837457 -404.17842 0 1988500 -404.17842 -404.17842 0.15985263 0.74121288 0.039479309 -0.30113431 -404.17842 0 1988600 -404.17842 -404.17842 0.024813256 0.4370659 -0.34406068 -0.018565444 -404.17842 0 1988700 -404.17842 -404.17842 -0.1988638 -0.40448479 0.049739171 -0.24184577 -404.17842 0 1988800 -404.17842 -404.17842 -0.84221637 -1.082933 -0.14416962 -1.2995465 -404.17842 0 1988900 -404.17842 -404.17842 0.058196699 0.21358287 0.00023348923 -0.039226263 -404.17842 0 1989000 -404.17842 -404.17842 0.070339289 0.20933959 -0.05022022 0.051898499 -404.17842 0 1989100 -404.17842 -404.17842 -0.11342692 -0.17797267 -0.1813656 0.019057525 -404.17842 0 1989200 -404.17842 -404.17842 0.033396549 0.043744916 0.044416217 0.012028513 -404.17842 0 1989300 -404.17842 -404.17842 0.00095697346 -0.020785431 -0.022890433 0.046546784 -404.17842 0 1989400 -404.17842 -404.17842 2.1436256e-05 2.323992e-05 2.1923371e-05 1.9145475e-05 -404.17842 0 1989496 -404.17842 -404.17842 2.8348151e-09 -2.5435154e-09 3.7619243e-09 7.2860365e-09 -404.17842 0 Loop time of 28.5041 on 1 procs for 1351 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.170923878 -404.17842139 -404.17842139 Force two-norm initial, final = 1.59911 2.31429e-11 Force max component initial, final = 1.45748 6.22608e-12 Final line search alpha, max atom move = 1 6.22608e-12 Iterations, force evaluations = 1351 2702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.892 | 24.892 | 24.892 | 0.0 | 87.33 Neigh | 1.1809 | 1.1809 | 1.1809 | 0.0 | 4.14 Comm | 0.80793 | 0.80793 | 0.80793 | 0.0 | 2.83 Output | 0.031484 | 0.031484 | 0.031484 | 0.0 | 0.11 Modify | 0.0030625 | 0.0030625 | 0.0030625 | 0.0 | 0.01 Other | | 1.589 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7393 ave 7393 max 7393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43330 ave 43330 max 43330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43330 Ave neighs/atom = 373.534 Neighbor list builds = 151 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1989496 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1989496 -404.01771 -404.01771 334.05156 -518.07036 -87.157993 1607.383 -404.01771 0 1989500 -404.02202 -404.02202 51.829034 150.34174 -154.8692 160.01456 -404.02202 0 1989600 -404.02407 -404.02407 -19.287731 -0.51239789 2.8192172 -60.170012 -404.02407 0 1989700 -404.02412 -404.02412 -1.0436679 0.39669972 1.2959146 -4.823618 -404.02412 0 1989800 -404.02413 -404.02413 0.14616676 2.8246608 -6.3966787 4.0105182 -404.02413 0 1989900 -404.02413 -404.02413 0.21406029 0.41279028 -0.0040863651 0.23347695 -404.02413 0 1990000 -404.02413 -404.02413 -0.046439035 -0.093301063 -0.027872177 -0.018143863 -404.02413 0 1990100 -404.02413 -404.02413 -0.015874548 0.03120697 -0.040747999 -0.038082616 -404.02413 0 1990200 -404.02413 -404.02413 0.0045038622 0.044014142 0.0097965624 -0.040299118 -404.02413 0 1990300 -404.02413 -404.02413 -1.700339e-07 3.5149048e-05 -3.263954e-05 -3.01961e-06 -404.02413 0 1990398 -404.02413 -404.02413 -4.0643611e-09 3.0930648e-09 -2.3962266e-09 -1.2889921e-08 -404.02413 0 Loop time of 19.3714 on 1 procs for 902 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.017712584 -404.024129531 -404.024129531 Force two-norm initial, final = 1.50749 2.66127e-11 Force max component initial, final = 1.37427 1.10189e-11 Final line search alpha, max atom move = 1 1.10189e-11 Iterations, force evaluations = 902 1804 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.302 | 16.302 | 16.302 | 0.0 | 84.15 Neigh | 1.1679 | 1.1679 | 1.1679 | 0.0 | 6.03 Comm | 0.4402 | 0.4402 | 0.4402 | 0.0 | 2.27 Output | 0.00043797 | 0.00043797 | 0.00043797 | 0.0 | 0.00 Modify | 0.022404 | 0.022404 | 0.022404 | 0.0 | 0.12 Other | | 1.439 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7421 ave 7421 max 7421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 Neighbor list builds = 138 Dangerous builds = 81 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1990398 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1990398 -403.88314 -403.88314 276.62583 -495.73118 -80.369489 1405.9782 -403.88314 0 1990400 -403.88366 -403.88366 319.94084 517.12047 385.63301 57.069043 -403.88366 0 1990500 -403.88808 -403.88808 -10.24666 -21.975964 -3.015823 -5.748194 -403.88808 0 1990600 -403.8881 -403.8881 -1.3503752 -0.8549249 -6.998369 3.8021684 -403.8881 0 1990700 -403.8881 -403.8881 0.89691757 2.772952 -1.1085821 1.0263828 -403.8881 0 1990800 -403.8881 -403.8881 -0.0078870561 0.13111927 -0.13152399 -0.023256448 -403.8881 0 1990900 -403.8881 -403.8881 -0.067355108 0.010755569 -0.14583499 -0.066985901 -403.8881 0 1991000 -403.8881 -403.8881 3.0213979e-05 5.6529861e-05 3.0807594e-05 3.304481e-06 -403.8881 0 1991100 -403.8881 -403.8881 1.4230634e-07 2.6300103e-07 -5.4357925e-08 2.1827592e-07 -403.8881 0 1991200 -403.8881 -403.8881 -6.6825606e-09 -1.5298123e-08 -1.0857214e-08 6.107656e-09 -403.8881 0 1991215 -403.8881 -403.8881 -2.7420882e-09 -8.7742343e-09 5.4295547e-10 5.0143333e-12 -403.8881 0 Loop time of 17.0727 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 = -403.883136182 -403.88810297 -403.88810297 Force two-norm initial, final = 1.33082 1.22566e-11 Force max component initial, final = 1.20245 7.50759e-12 Final line search alpha, max atom move = 1 7.50759e-12 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.747 | 14.747 | 14.747 | 0.0 | 86.37 Neigh | 0.64818 | 0.64818 | 0.64818 | 0.0 | 3.80 Comm | 0.64674 | 0.64674 | 0.64674 | 0.0 | 3.79 Output | 0.00045085 | 0.00045085 | 0.00045085 | 0.0 | 0.00 Modify | 0.022211 | 0.022211 | 0.022211 | 0.0 | 0.13 Other | | 1.009 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7432 ave 7432 max 7432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 72 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1991215 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1991215 -403.77023 -403.77023 220.65081 -443.98451 -68.290518 1174.2274 -403.77023 0 1991300 -403.77362 -403.77362 -3.9382188 11.983382 -21.318317 -2.4797212 -403.77362 0 1991400 -403.77368 -403.77368 -0.49367625 -3.876818 0.47785169 1.9179376 -403.77368 0 1991500 -403.77368 -403.77368 -1.7851075 -0.51034375 -0.34748352 -4.4974953 -403.77368 0 1991600 -403.77368 -403.77368 -0.027489432 -0.55545214 0.70238589 -0.22940204 -403.77368 0 1991700 -403.77368 -403.77368 -0.2216757 -0.020643345 -0.19655663 -0.44782713 -403.77368 0 1991800 -403.77368 -403.77368 -0.025414715 0.047656506 -0.025545535 -0.098355117 -403.77368 0 1991821 -403.77368 -403.77368 0.066235216 -0.0034149496 0.12944968 0.07267092 -403.77368 0 Loop time of 12.8076 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 = -403.770228908 -403.773681076 -403.773681076 Force two-norm initial, final = 1.12067 0.000134291 Force max component initial, final = 1.00452 0.000110758 Final line search alpha, max atom move = 1 0.000110758 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.241 | 11.241 | 11.241 | 0.0 | 87.77 Neigh | 0.57817 | 0.57817 | 0.57817 | 0.0 | 4.51 Comm | 0.19709 | 0.19709 | 0.19709 | 0.0 | 1.54 Output | 0.00031924 | 0.00031924 | 0.00031924 | 0.0 | 0.00 Modify | 0.021688 | 0.021688 | 0.021688 | 0.0 | 0.17 Other | | 0.7696 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 72 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1991821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1991821 -403.68082 -403.68082 178.89069 -354.19286 -45.809896 936.67484 -403.68082 0 1991900 -403.68298 -403.68298 14.328006 31.291306 28.557393 -16.86468 -403.68298 0 1992000 -403.683 -403.683 -3.9315888 -1.974598 -3.7808921 -6.0392764 -403.683 0 1992100 -403.68301 -403.68301 -0.16829975 -0.093397393 -2.4955668 2.0840649 -403.68301 0 1992200 -403.68301 -403.68301 -0.0089646552 -0.099714641 -0.098644689 0.17146536 -403.68301 0 1992300 -403.68301 -403.68301 -0.017965117 0.045706408 -0.074741989 -0.02485977 -403.68301 0 1992400 -403.68301 -403.68301 -0.014003596 -0.018002414 4.2667239e-05 -0.02405104 -403.68301 0 1992500 -403.68301 -403.68301 -0.037943832 -0.019615225 -0.056986929 -0.037229342 -403.68301 0 1992600 -403.68301 -403.68301 0.00022174724 -0.0055769734 -0.0066055828 0.012847798 -403.68301 0 1992700 -403.68301 -403.68301 8.2200464e-08 1.1620286e-07 1.5074529e-07 -2.0346758e-08 -403.68301 0 1992754 -403.68301 -403.68301 1.0937088e-08 -1.3382888e-08 6.3803754e-08 -1.7609602e-08 -403.68301 0 Loop time of 19.4477 on 1 procs for 933 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.680817559 -403.683006705 -403.683006705 Force two-norm initial, final = 0.893165 5.88024e-11 Force max component initial, final = 0.801474 5.46015e-11 Final line search alpha, max atom move = 1 5.46015e-11 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.815 | 16.815 | 16.815 | 0.0 | 86.46 Neigh | 0.69465 | 0.69465 | 0.69465 | 0.0 | 3.57 Comm | 0.47731 | 0.47731 | 0.47731 | 0.0 | 2.45 Output | 0.00047565 | 0.00047565 | 0.00047565 | 0.0 | 0.00 Modify | 0.022473 | 0.022473 | 0.022473 | 0.0 | 0.12 Other | | 1.438 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 82 Dangerous builds = 47 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1992754 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1992754 -403.61654 -403.61654 124.09167 -261.32143 -33.036474 666.63291 -403.61654 0 1992800 -403.61763 -403.61763 -19.012061 -15.117979 -17.838855 -24.079348 -403.61763 0 1992900 -403.61766 -403.61766 2.8661261 3.7167141 4.4409523 0.44071192 -403.61766 0 1993000 -403.61766 -403.61766 0.27429451 0.13892744 -0.16085108 0.84480716 -403.61766 0 1993100 -403.61766 -403.61766 0.53865443 0.45725403 0.34528487 0.8134244 -403.61766 0 1993200 -403.61766 -403.61766 0.0088059698 -0.011150121 -0.014967822 0.052535853 -403.61766 0 1993300 -403.61766 -403.61766 1.45001e-05 1.5054866e-05 -9.8510658e-05 0.00012695609 -403.61766 0 1993400 -403.61766 -403.61766 1.0143807e-07 9.7214568e-07 -1.5368097e-06 8.6897826e-07 -403.61766 0 1993500 -403.61766 -403.61766 1.4834387e-11 1.1174034e-08 -1.376941e-08 2.6398795e-09 -403.61766 0 1993600 -403.61766 -403.61766 2.8853635e-09 1.1459027e-09 -5.0559832e-09 1.2566171e-08 -403.61766 0 1993699 -403.61766 -403.61766 -7.651298e-10 6.2025636e-10 -8.1926362e-11 -2.8337194e-09 -403.61766 0 Loop time of 19.5117 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 = -403.616538989 -403.617658147 -403.617658147 Force two-norm initial, final = 0.638988 2.97328e-12 Force max component initial, final = 0.570515 2.42501e-12 Final line search alpha, max atom move = 1 2.42501e-12 Iterations, force evaluations = 945 1890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.934 | 16.934 | 16.934 | 0.0 | 86.79 Neigh | 0.51318 | 0.51318 | 0.51318 | 0.0 | 2.63 Comm | 0.63474 | 0.63474 | 0.63474 | 0.0 | 3.25 Output | 0.00046229 | 0.00046229 | 0.00046229 | 0.0 | 0.00 Modify | 0.022501 | 0.022501 | 0.022501 | 0.0 | 0.12 Other | | 1.406 | | | 7.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 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 : 1993699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1993699 -403.57818 -403.57818 79.81875 -151.8986 -15.978888 407.33374 -403.57818 0 1993700 -403.57822 -403.57822 -55.481481 -65.381225 -30.092272 -70.970945 -403.57822 0 1993800 -403.57859 -403.57859 -2.2962808 -6.8184977 -0.96474842 0.89440357 -403.57859 0 1993900 -403.57859 -403.57859 -0.74049648 -0.76054139 2.1376198 -3.5985679 -403.57859 0 1994000 -403.5786 -403.5786 -0.44164829 0.010027011 0.44470592 -1.7796778 -403.5786 0 1994100 -403.5786 -403.5786 -0.017957481 -0.28155754 0.13952352 0.088161585 -403.5786 0 1994200 -403.5786 -403.5786 -0.011569334 0.04758608 -0.016834423 -0.065459659 -403.5786 0 1994300 -403.5786 -403.5786 -9.4815232e-06 0.00069916932 0.0024429402 -0.0031705541 -403.5786 0 1994400 -403.5786 -403.5786 3.667397e-05 -0.00023295191 0.0003734245 -3.0450684e-05 -403.5786 0 1994500 -403.5786 -403.5786 -1.2392053e-07 -1.2497887e-07 -1.4185376e-07 -1.0492896e-07 -403.5786 0 1994600 -403.5786 -403.5786 3.134469e-08 2.3243849e-08 1.0157834e-07 -3.0788115e-08 -403.5786 0 1994635 -403.5786 -403.5786 -9.66139e-09 5.8066931e-09 -1.2835457e-09 -3.3507318e-08 -403.5786 0 Loop time of 19.2085 on 1 procs for 936 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.578180089 -403.578596395 -403.578596395 Force two-norm initial, final = 0.387619 3.51025e-11 Force max component initial, final = 0.348647 2.86789e-11 Final line search alpha, max atom move = 1 2.86789e-11 Iterations, force evaluations = 936 1872 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.23 | 17.23 | 17.23 | 0.0 | 89.70 Neigh | 0.24949 | 0.24949 | 0.24949 | 0.0 | 1.30 Comm | 0.56787 | 0.56787 | 0.56787 | 0.0 | 2.96 Output | 0.00052047 | 0.00052047 | 0.00052047 | 0.0 | 0.00 Modify | 0.0021245 | 0.0021245 | 0.0021245 | 0.0 | 0.01 Other | | 1.158 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 Neighbor list builds = 44 Dangerous builds = 25 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1994635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1994635 -403.5664 -403.5664 37.292191 -34.436031 4.6552058 141.6574 -403.5664 0 1994700 -403.56646 -403.56646 8.4171343 13.347529 4.6349996 7.2688743 -403.56646 0 1994800 -403.56646 -403.56646 -0.73682526 0.034657981 -1.3565245 -0.88860925 -403.56646 0 1994900 -403.56646 -403.56646 0.44129851 0.41347698 0.58162544 0.32879312 -403.56646 0 1995000 -403.56646 -403.56646 0.21456553 0.10447369 0.13635425 0.40286865 -403.56646 0 1995100 -403.56646 -403.56646 0.028006671 0.025322434 -0.010629859 0.069327438 -403.56646 0 1995200 -403.56646 -403.56646 0.0027827515 0.0024000218 0.0023348326 0.0036134002 -403.56646 0 1995211 -403.56646 -403.56646 -0.0010790256 -0.00069531295 -0.0019473391 -0.00059442481 -403.56646 0 Loop time of 11.7139 on 1 procs for 576 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.566404663 -403.566459761 -403.566459761 Force two-norm initial, final = 0.130709 3.18598e-06 Force max component initial, final = 0.121258 1.66696e-06 Final line search alpha, max atom move = 1 1.66696e-06 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.569 | 10.569 | 10.569 | 0.0 | 90.22 Neigh | 0.16007 | 0.16007 | 0.16007 | 0.0 | 1.37 Comm | 0.35989 | 0.35989 | 0.35989 | 0.0 | 3.07 Output | 0.020607 | 0.020607 | 0.020607 | 0.0 | 0.18 Modify | 0.0013032 | 0.0013032 | 0.0013032 | 0.0 | 0.01 Other | | 0.6034 | | | 5.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43294 ave 43294 max 43294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43294 Ave neighs/atom = 373.224 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 : 1995211 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1995211 -403.58141 -403.58141 -14.623656 81.861166 8.4182463 -134.15038 -403.58141 0 1995300 -403.58149 -403.58149 -4.7016646 -5.7962838 -3.8573114 -4.4513987 -403.58149 0 1995400 -403.58149 -403.58149 -3.9576693 -3.0584565 -4.0422455 -4.772306 -403.58149 0 1995500 -403.58149 -403.58149 -0.13875535 2.2796558 0.59117967 -3.2871015 -403.58149 0 1995600 -403.58149 -403.58149 -0.45333546 -0.41392886 -0.30262038 -0.64345715 -403.58149 0 1995700 -403.58149 -403.58149 -0.0065025894 -0.0094213279 -0.0054379839 -0.0046484563 -403.58149 0 1995800 -403.58149 -403.58149 -0.00012059566 -0.00067723199 -0.00014529843 0.00046074344 -403.58149 0 1995900 -403.58149 -403.58149 1.0593643e-06 -2.9389947e-05 1.0412121e-06 3.1526827e-05 -403.58149 0 1995999 -403.58149 -403.58149 -1.3262886e-08 -4.0406369e-08 -7.5175679e-10 1.3694692e-09 -403.58149 0 Loop time of 15.9318 on 1 procs for 788 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.581414451 -403.58148719 -403.58148719 Force two-norm initial, final = 0.142039 3.68001e-11 Force max component initial, final = 0.114836 3.45872e-11 Final line search alpha, max atom move = 1 3.45872e-11 Iterations, force evaluations = 788 1576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.343 | 14.343 | 14.343 | 0.0 | 90.03 Neigh | 0.14211 | 0.14211 | 0.14211 | 0.0 | 0.89 Comm | 0.39803 | 0.39803 | 0.39803 | 0.0 | 2.50 Output | 0.00033593 | 0.00033593 | 0.00033593 | 0.0 | 0.00 Modify | 0.022067 | 0.022067 | 0.022067 | 0.0 | 0.14 Other | | 1.026 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43288 ave 43288 max 43288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43288 Ave neighs/atom = 373.172 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 : 1995999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1995999 -403.62313 -403.62313 -87.34054 155.08698 13.470721 -430.57932 -403.62313 0 1996000 -403.62317 -403.62317 57.339025 69.490751 34.80626 67.720064 -403.62317 0 1996100 -403.6236 -403.6236 -9.935039 -2.2867883 -19.06651 -8.4518187 -403.6236 0 1996200 -403.6236 -403.6236 -1.5550664 -1.2935392 -3.6492051 0.27754503 -403.6236 0 1996300 -403.6236 -403.6236 -0.90136036 -0.54419826 0.1502872 -2.31017 -403.6236 0 1996400 -403.6236 -403.6236 -0.0023806304 0.033165673 0.031660062 -0.071967626 -403.6236 0 1996500 -403.6236 -403.6236 0.079017761 0.10114645 0.10644988 0.029456959 -403.6236 0 1996520 -403.6236 -403.6236 0.01516083 0.0086878106 0.0079390582 0.028855621 -403.6236 0 Loop time of 11.2579 on 1 procs for 521 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.623127036 -403.623604573 -403.623604573 Force two-norm initial, final = 0.408135 3.80208e-05 Force max component initial, final = 0.368579 2.47013e-05 Final line search alpha, max atom move = 1 2.47013e-05 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5146 | 9.5146 | 9.5146 | 0.0 | 84.51 Neigh | 0.72966 | 0.72966 | 0.72966 | 0.0 | 6.48 Comm | 0.33509 | 0.33509 | 0.33509 | 0.0 | 2.98 Output | 0.00030518 | 0.00030518 | 0.00030518 | 0.0 | 0.00 Modify | 0.0011995 | 0.0011995 | 0.0011995 | 0.0 | 0.01 Other | | 0.6771 | | | 6.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43308 ave 43308 max 43308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43308 Ave neighs/atom = 373.345 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 : 1996520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1996520 -403.69096 -403.69096 -145.4178 249.47174 18.95454 -704.67968 -403.69096 0 1996600 -403.69218 -403.69218 4.2220771 7.2425775 9.310861 -3.8872073 -403.69218 0 1996700 -403.6922 -403.6922 -11.585489 -34.83597 -2.0306702 2.1101737 -403.6922 0 1996800 -403.6922 -403.6922 1.1512419 -0.6175732 -1.3364165 5.4077153 -403.6922 0 1996900 -403.6922 -403.6922 -1.0486704 -1.2208161 -1.4533284 -0.47186668 -403.6922 0 1997000 -403.6922 -403.6922 -0.66065885 -0.94387932 -0.94749536 -0.090601866 -403.6922 0 1997100 -403.6922 -403.6922 -0.4132121 -0.69414693 -0.64795225 0.10246288 -403.6922 0 1997200 -403.6922 -403.6922 -0.067767113 -0.046217218 -0.049404904 -0.10767922 -403.6922 0 1997300 -403.6922 -403.6922 0.003548925 0.01732606 -0.001990128 -0.0046891566 -403.6922 0 1997400 -403.6922 -403.6922 0.0016230454 0.002668845 0.0047474969 -0.0025472056 -403.6922 0 1997500 -403.6922 -403.6922 0.0044373874 0.0065191133 0.00070377274 0.006089276 -403.6922 0 1997600 -403.6922 -403.6922 0.00015926478 -0.0016333287 0.0018749226 0.00023620042 -403.6922 0 1997601 -403.6922 -403.6922 -0.0036403127 -0.0041061818 -0.0031983803 -0.003616376 -403.6922 0 Loop time of 22.1703 on 1 procs for 1081 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.690960863 -403.692198916 -403.692198916 Force two-norm initial, final = 0.665301 5.45007e-06 Force max component initial, final = 0.603158 3.51378e-06 Final line search alpha, max atom move = 1 3.51378e-06 Iterations, force evaluations = 1081 2162 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.568 | 19.568 | 19.568 | 0.0 | 88.26 Neigh | 0.50879 | 0.50879 | 0.50879 | 0.0 | 2.29 Comm | 0.64756 | 0.64756 | 0.64756 | 0.0 | 2.92 Output | 0.00054073 | 0.00054073 | 0.00054073 | 0.0 | 0.00 Modify | 0.0024798 | 0.0024798 | 0.0024798 | 0.0 | 0.01 Other | | 1.443 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7442 ave 7442 max 7442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43308 ave 43308 max 43308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43308 Ave neighs/atom = 373.345 Neighbor list builds = 64 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1997601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1997601 -403.78371 -403.78371 -183.98888 346.52322 39.268167 -937.75803 -403.78371 0 1997700 -403.78596 -403.78596 17.04206 39.175272 -10.01277 21.963677 -403.78596 0 1997800 -403.78598 -403.78598 0.82691593 -3.7621455 -2.7902708 9.0331641 -403.78598 0 1997900 -403.78598 -403.78598 0.22743256 0.67837664 1.8532214 -1.8493003 -403.78598 0 1998000 -403.78599 -403.78599 -0.15764345 -1.9439653 -1.9200759 3.3911109 -403.78599 0 1998100 -403.78599 -403.78599 -0.18391371 0.18875881 0.2092717 -0.94977165 -403.78599 0 1998200 -403.78599 -403.78599 -0.29942788 0.086943879 0.090593875 -1.0758214 -403.78599 0 1998300 -403.78599 -403.78599 -0.26106132 0.015145751 0.02278703 -0.82111675 -403.78599 0 1998400 -403.78599 -403.78599 -0.032889546 -0.023816489 -0.0035777152 -0.071274435 -403.78599 0 1998500 -403.78599 -403.78599 -0.0031820967 -0.0034056338 0.0089257631 -0.01506642 -403.78599 0 1998588 -403.78599 -403.78599 0.0057034267 0.0067572128 0.0010336903 0.0093193769 -403.78599 0 Loop time of 20.6647 on 1 procs for 987 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.783706516 -403.785985509 -403.785985509 Force two-norm initial, final = 0.890731 1.33523e-05 Force max component initial, final = 0.802539 7.97617e-06 Final line search alpha, max atom move = 1 7.97617e-06 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.917 | 17.917 | 17.917 | 0.0 | 86.70 Neigh | 0.76754 | 0.76754 | 0.76754 | 0.0 | 3.71 Comm | 0.51314 | 0.51314 | 0.51314 | 0.0 | 2.48 Output | 0.00046635 | 0.00046635 | 0.00046635 | 0.0 | 0.00 Modify | 0.059276 | 0.059276 | 0.059276 | 0.0 | 0.29 Other | | 1.407 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7441 ave 7441 max 7441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43300 ave 43300 max 43300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43300 Ave neighs/atom = 373.276 Neighbor list builds = 100 Dangerous builds = 59 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1998588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1998588 -403.89988 -403.89988 -236.87501 412.66 55.498898 -1178.7839 -403.89988 0 1998600 -403.90271 -403.90271 -42.255999 29.296057 79.223166 -235.28722 -403.90271 0 1998700 -403.90341 -403.90341 -5.3003038 1.5262636 -7.5375206 -9.8896544 -403.90341 0 1998800 -403.90345 -403.90345 0.80860752 -2.4587957 1.5852273 3.2993909 -403.90345 0 1998900 -403.90345 -403.90345 2.0425124 2.088261 3.0864975 0.95277864 -403.90345 0 1999000 -403.90346 -403.90346 4.158122 4.8269992 6.0925171 1.5548497 -403.90346 0 1999100 -403.90346 -403.90346 0.094410262 0.19204319 -0.1102698 0.20145739 -403.90346 0 1999200 -403.90346 -403.90346 0.0049362712 0.013509787 0.036533264 -0.035234237 -403.90346 0 1999300 -403.90346 -403.90346 -0.00057801942 -0.00073453398 0.00040802042 -0.0014075447 -403.90346 0 1999400 -403.90346 -403.90346 -0.00010074824 -0.00038856133 0.00040093387 -0.00031461725 -403.90346 0 1999500 -403.90346 -403.90346 -1.3130919e-08 -7.8118363e-08 -2.6031124e-07 2.9903684e-07 -403.90346 0 1999600 -403.90346 -403.90346 -7.5736593e-09 -3.9432515e-08 2.1151893e-08 -4.4403562e-09 -403.90346 0 1999614 -403.90346 -403.90346 -3.2136537e-09 -2.615616e-09 -5.7343112e-09 -1.291034e-09 -403.90346 0 Loop time of 21.9451 on 1 procs for 1026 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.899877094 -403.903455984 -403.903455984 Force two-norm initial, final = 1.11227 9.09789e-12 Force max component initial, final = 1.00862 4.90564e-12 Final line search alpha, max atom move = 1 4.90564e-12 Iterations, force evaluations = 1026 2052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.51 | 18.51 | 18.51 | 0.0 | 84.35 Neigh | 1.4392 | 1.4392 | 1.4392 | 0.0 | 6.56 Comm | 0.64484 | 0.64484 | 0.64484 | 0.0 | 2.94 Output | 0.00052714 | 0.00052714 | 0.00052714 | 0.0 | 0.00 Modify | 0.0022683 | 0.0022683 | 0.0022683 | 0.0 | 0.01 Other | | 1.348 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7421 ave 7421 max 7421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43256 ave 43256 max 43256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43256 Ave neighs/atom = 372.897 Neighbor list builds = 164 Dangerous builds = 100 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 1999614 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 1999614 -404.03743 -404.03743 -278.59301 455.0063 76.397404 -1367.1827 -404.03743 0 1999700 -404.04216 -404.04216 34.103643 27.490206 65.750324 9.0704002 -404.04216 0 1999800 -404.04234 -404.04234 13.665528 19.40632 9.7195011 11.870762 -404.04234 0 1999900 -404.04236 -404.04236 0.29638329 3.0118344 0.027239898 -2.1499245 -404.04236 0 2000000 -404.04236 -404.04236 -0.045455824 0.25090157 -3.5394466 3.1521776 -404.04236 0 2000100 -404.04236 -404.04236 -0.070479216 0.63113611 -0.41423606 -0.4283377 -404.04236 0 2000200 -404.04236 -404.04236 -0.12914762 -0.16096168 -1.0999973 0.87351617 -404.04236 0 2000300 -404.04236 -404.04236 0.028183467 -0.066314275 0.17717215 -0.026307476 -404.04236 0 2000400 -404.04236 -404.04236 -0.0058317155 -0.069097796 0.0064060533 0.045196596 -404.04236 0 2000500 -404.04236 -404.04236 0.031449618 0.015330045 0.043077199 0.03594161 -404.04236 0 2000600 -404.04236 -404.04236 -0.0011922265 0.0020360066 0.0041019142 -0.0097146002 -404.04236 0 2000700 -404.04236 -404.04236 0.0011711643 0.0010479384 0.0010124035 0.0014531511 -404.04236 0 2000800 -404.04236 -404.04236 -5.4480026e-09 3.3121318e-08 -3.7561223e-09 -4.5709203e-08 -404.04236 0 2000880 -404.04236 -404.04236 1.4047859e-08 6.7652242e-08 6.3917654e-09 -3.1900429e-08 -404.04236 0 Loop time of 26.6626 on 1 procs for 1266 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.037432163 -404.042360519 -404.042360519 Force two-norm initial, final = 1.28493 6.69773e-11 Force max component initial, final = 1.16953 5.78447e-11 Final line search alpha, max atom move = 1 5.78447e-11 Iterations, force evaluations = 1266 2532 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.096 | 23.096 | 23.096 | 0.0 | 86.62 Neigh | 1.1667 | 1.1667 | 1.1667 | 0.0 | 4.38 Comm | 0.74093 | 0.74093 | 0.74093 | 0.0 | 2.78 Output | 0.00058222 | 0.00058222 | 0.00058222 | 0.0 | 0.00 Modify | 0.043585 | 0.043585 | 0.043585 | 0.0 | 0.16 Other | | 1.615 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7412 ave 7412 max 7412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43248 ave 43248 max 43248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43248 Ave neighs/atom = 372.828 Neighbor list builds = 154 Dangerous builds = 92 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2000880 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2000880 -404.19304 -404.19304 -309.75495 471.05238 104.844 -1505.1612 -404.19304 0 2000900 -404.19829 -404.19829 -66.165784 99.860217 -17.705913 -280.65166 -404.19829 0 2001000 -404.19915 -404.19915 -23.837091 -14.77551 -13.541062 -43.194702 -404.19915 0 2001100 -404.19922 -404.19922 -4.0687848 -6.9668031 3.5346237 -8.774175 -404.19922 0 2001200 -404.19923 -404.19923 -1.1691305 2.857381 -3.3836098 -2.9811627 -404.19923 0 2001300 -404.19923 -404.19923 -0.96099244 -2.0836998 -1.1864166 0.38713902 -404.19923 0 2001400 -404.19923 -404.19923 0.11646001 -0.041438486 0.0086049132 0.38221359 -404.19923 0 2001500 -404.19923 -404.19923 -0.11752428 -0.17208268 -0.17663225 -0.0038579275 -404.19923 0 2001600 -404.19923 -404.19923 -0.074559097 -0.117229 -0.12083908 0.014390795 -404.19923 0 2001700 -404.19923 -404.19923 0.028256347 -0.054113044 -0.060665792 0.19954788 -404.19923 0 2001800 -404.19923 -404.19923 -0.0034375568 -0.015202358 0.020742776 -0.015853088 -404.19923 0 2001900 -404.19923 -404.19923 -0.030984795 -0.048811701 -0.039711662 -0.0044310234 -404.19923 0 2001968 -404.19923 -404.19923 0.025870221 0.036362114 0.028419842 0.012828705 -404.19923 0 Loop time of 23.8029 on 1 procs for 1088 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.193038002 -404.19922679 -404.19922679 Force two-norm initial, final = 1.40948 4.13944e-05 Force max component initial, final = 1.2872 3.10801e-05 Final line search alpha, max atom move = 1 3.10801e-05 Iterations, force evaluations = 1088 2176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.854 | 19.854 | 19.854 | 0.0 | 83.41 Neigh | 1.8551 | 1.8551 | 1.8551 | 0.0 | 7.79 Comm | 0.70155 | 0.70155 | 0.70155 | 0.0 | 2.95 Output | 0.00052047 | 0.00052047 | 0.00052047 | 0.0 | 0.00 Modify | 0.022755 | 0.022755 | 0.022755 | 0.0 | 0.10 Other | | 1.369 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7412 ave 7412 max 7412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43260 ave 43260 max 43260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43260 Ave neighs/atom = 372.931 Neighbor list builds = 228 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 : 2001968 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2001968 -404.36205 -404.36205 -325.05132 475.67054 145.68944 -1596.5139 -404.36205 0 2002000 -404.3685 -404.3685 107.50564 177.45344 90.979714 54.08377 -404.3685 0 2002100 -404.36922 -404.36922 -3.163976 -2.4864469 -4.0472726 -2.9582084 -404.36922 0 2002200 -404.36924 -404.36924 -2.7325523 -3.4418761 -2.8711965 -1.8845844 -404.36924 0 2002300 -404.36924 -404.36924 0.65970741 0.9546729 -0.40555204 1.4300014 -404.36924 0 2002400 -404.36924 -404.36924 -0.50905178 0.89790179 -0.45368554 -1.9713716 -404.36924 0 2002500 -404.36924 -404.36924 0.21739539 0.75885274 0.79631847 -0.90298504 -404.36924 0 2002600 -404.36924 -404.36924 -0.035972533 0.15380723 0.47267144 -0.73439627 -404.36924 0 2002700 -404.36924 -404.36924 0.28321176 0.41260029 0.42411844 0.012916539 -404.36924 0 2002800 -404.36924 -404.36924 -0.37340048 -0.73731917 -0.1390817 -0.24380058 -404.36924 0 2002900 -404.36924 -404.36924 -0.32633619 -0.67834211 -0.067691271 -0.2329752 -404.36924 0 2003000 -404.36924 -404.36924 -0.26721595 -0.34023355 -0.34647303 -0.11494127 -404.36924 0 2003100 -404.36924 -404.36924 0.062610375 0.0025759221 -0.0032308201 0.18848602 -404.36924 0 2003200 -404.36924 -404.36924 -0.11476053 -0.14070662 -0.14226633 -0.061308652 -404.36924 0 2003300 -404.36924 -404.36924 -0.047306915 -0.066321706 -0.068220274 -0.0073787648 -404.36924 0 2003400 -404.36924 -404.36924 -0.11011307 -0.086150996 -0.083715932 -0.16047229 -404.36924 0 2003500 -404.36924 -404.36924 0.0066505369 0.0059089706 0.0058418811 0.008200759 -404.36924 0 2003527 -404.36924 -404.36924 -0.0038384476 0.0020603324 -0.009495307 -0.0040803682 -404.36924 0 Loop time of 32.129 on 1 procs for 1559 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 = -404.362050717 -404.369240544 -404.369240544 Force two-norm initial, final = 1.49249 1.14407e-05 Force max component initial, final = 1.3649 8.11546e-06 Final line search alpha, max atom move = 0.5 4.05773e-06 Iterations, force evaluations = 1559 3118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.187 | 28.187 | 28.187 | 0.0 | 87.73 Neigh | 1.012 | 1.012 | 1.012 | 0.0 | 3.15 Comm | 0.78006 | 0.78006 | 0.78006 | 0.0 | 2.43 Output | 0.00076842 | 0.00076842 | 0.00076842 | 0.0 | 0.00 Modify | 0.0035472 | 0.0035472 | 0.0035472 | 0.0 | 0.01 Other | | 2.146 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7403 ave 7403 max 7403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43284 ave 43284 max 43284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43284 Ave neighs/atom = 373.138 Neighbor list builds = 102 Dangerous builds = 61 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2003527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2003527 -404.53837 -404.53837 -328.52647 457.07816 189.34726 -1632.0048 -404.53837 0 2003600 -404.54586 -404.54586 7.7929255 20.614522 -33.025591 35.789845 -404.54586 0 2003700 -404.54611 -404.54611 8.3766781 11.085786 12.036741 2.0075068 -404.54611 0 2003800 -404.54611 -404.54611 -3.0905588 -3.7641871 -5.6620586 0.15456908 -404.54611 0 2003900 -404.54611 -404.54611 1.0792475 1.8095917 1.3775453 0.050605585 -404.54611 0 2004000 -404.54611 -404.54611 -1.3372949 1.3170511 -3.3849231 -1.9440126 -404.54611 0 2004100 -404.54611 -404.54611 -0.78391567 -0.80045535 0.46824317 -2.0195348 -404.54611 0 2004200 -404.54611 -404.54611 -0.2278276 -0.3599916 -0.07091623 -0.25257497 -404.54611 0 2004300 -404.54611 -404.54611 0.00080385934 0.045491653 -0.0076988523 -0.035381223 -404.54611 0 2004400 -404.54611 -404.54611 -0.028213234 -0.048380005 -0.056388268 0.020128571 -404.54611 0 2004500 -404.54611 -404.54611 0.032129735 0.06020957 0.050582706 -0.014403073 -404.54611 0 2004600 -404.54611 -404.54611 -0.0010090663 0.00054040887 0.0066837986 -0.010251406 -404.54611 0 2004700 -404.54611 -404.54611 0.0011874902 0.0025548732 -0.0038442415 0.0048518388 -404.54611 0 2004794 -404.54611 -404.54611 0.00099691856 0.0046741196 2.0658983e-05 -0.0017040229 -404.54611 0 Loop time of 26.4397 on 1 procs for 1267 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.538371772 -404.546113012 -404.546113012 Force two-norm initial, final = 1.52307 6.39044e-06 Force max component initial, final = 1.39478 3.99241e-06 Final line search alpha, max atom move = 1 3.99241e-06 Iterations, force evaluations = 1267 2534 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.168 | 23.168 | 23.168 | 0.0 | 87.63 Neigh | 0.89013 | 0.89013 | 0.89013 | 0.0 | 3.37 Comm | 0.66825 | 0.66825 | 0.66825 | 0.0 | 2.53 Output | 0.00064135 | 0.00064135 | 0.00064135 | 0.0 | 0.00 Modify | 0.023293 | 0.023293 | 0.023293 | 0.0 | 0.09 Other | | 1.689 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7403 ave 7403 max 7403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43340 ave 43340 max 43340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43340 Ave neighs/atom = 373.621 Neighbor list builds = 114 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2004794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2004794 -404.71426 -404.71426 -317.51354 388.4843 244.41997 -1585.4449 -404.71426 0 2004800 -404.71917 -404.71917 -262.87163 -182.13444 -306.71078 -299.76966 -404.71917 0 2004900 -404.72173 -404.72173 -12.690019 -24.026734 -30.100133 16.056811 -404.72173 0 2005000 -404.72183 -404.72183 1.9985717 -3.3389726 14.0681 -4.7334125 -404.72183 0 2005100 -404.72183 -404.72183 -0.023323371 -2.5073668 3.9562641 -1.5188674 -404.72183 0 2005200 -404.72183 -404.72183 0.61685025 0.42062407 0.87665837 0.5532683 -404.72183 0 2005300 -404.72183 -404.72183 0.0008395329 -0.011700437 0.035909447 -0.021690411 -404.72183 0 2005400 -404.72183 -404.72183 0.0011677943 -0.00014252532 -0.018276424 0.021922332 -404.72183 0 2005500 -404.72183 -404.72183 0.018652133 0.020340075 0.020266596 0.015349729 -404.72183 0 2005600 -404.72183 -404.72183 -2.0634392e-05 -1.4147406e-05 -2.2911622e-05 -2.4844148e-05 -404.72183 0 2005643 -404.72183 -404.72183 -8.2068908e-07 -3.2117816e-06 -1.2079507e-06 1.9576651e-06 -404.72183 0 Loop time of 18.2813 on 1 procs for 849 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.714260385 -404.721830396 -404.721830396 Force two-norm initial, final = 1.47615 4.38609e-09 Force max component initial, final = 1.35455 2.74261e-09 Final line search alpha, max atom move = 1 2.74261e-09 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.602 | 15.602 | 15.602 | 0.0 | 85.35 Neigh | 1.0702 | 1.0702 | 1.0702 | 0.0 | 5.85 Comm | 0.60252 | 0.60252 | 0.60252 | 0.0 | 3.30 Output | 0.00048542 | 0.00048542 | 0.00048542 | 0.0 | 0.00 Modify | 0.0019095 | 0.0019095 | 0.0019095 | 0.0 | 0.01 Other | | 1.004 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7394 ave 7394 max 7394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43356 ave 43356 max 43356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43356 Ave neighs/atom = 373.759 Neighbor list builds = 134 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 : 2005643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2005643 -404.88057 -404.88057 -318.44864 247.77 299.96539 -1503.0813 -404.88057 0 2005700 -404.88698 -404.88698 -30.2042 -80.286157 -107.90128 97.574831 -404.88698 0 2005800 -404.88734 -404.88734 -13.044091 -14.162625 -19.630146 -5.3395025 -404.88734 0 2005900 -404.88738 -404.88738 -8.2178996 -10.457954 -15.812422 1.616677 -404.88738 0 2006000 -404.88738 -404.88738 0.91665319 0.52241058 0.77746426 1.4500847 -404.88738 0 2006100 -404.88738 -404.88738 -2.5499085 -4.2053193 -3.3079283 -0.13647783 -404.88738 0 2006200 -404.88738 -404.88738 -0.077704932 -0.18540486 -0.29312642 0.24541649 -404.88738 0 2006300 -404.88738 -404.88738 -0.025830622 -0.1641922 -0.053942228 0.14064256 -404.88738 0 2006400 -404.88738 -404.88738 0.012733333 0.041718404 -0.0032298659 -0.00028853974 -404.88738 0 2006500 -404.88738 -404.88738 0.0031616393 0.020083221 -0.0099733349 -0.00062496835 -404.88738 0 2006583 -404.88738 -404.88738 -0.0012922773 0.0018378169 -0.00079726587 -0.0049173829 -404.88738 0 Loop time of 21.407 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 = -404.880566308 -404.887383165 -404.887383165 Force two-norm initial, final = 1.38817 5.60978e-06 Force max component initial, final = 1.28382 4.20105e-06 Final line search alpha, max atom move = 1 4.20105e-06 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.12 | 17.12 | 17.12 | 0.0 | 79.98 Neigh | 2.4806 | 2.4806 | 2.4806 | 0.0 | 11.59 Comm | 0.58182 | 0.58182 | 0.58182 | 0.0 | 2.72 Output | 0.00045371 | 0.00045371 | 0.00045371 | 0.0 | 0.00 Modify | 0.002167 | 0.002167 | 0.002167 | 0.0 | 0.01 Other | | 1.222 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7386 ave 7386 max 7386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43384 ave 43384 max 43384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43384 Ave neighs/atom = 374 Neighbor list builds = 290 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 : 2006583 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2006583 -405.02776 -405.02776 -269.26486 113.67525 358.46708 -1279.9369 -405.02776 0 2006600 -405.03208 -405.03208 26.916961 -52.549312 32.132965 101.16723 -405.03208 0 2006700 -405.03297 -405.03297 -5.6278409 -39.635199 49.504418 -26.752741 -405.03297 0 2006800 -405.03299 -405.03299 -1.4248494 -7.5281811 0.43239603 2.8212369 -405.03299 0 2006900 -405.033 -405.033 -2.8286982 -7.2058782 -1.4388641 0.15864779 -405.033 0 2007000 -405.033 -405.033 1.9102639 3.0431872 0.97544634 1.7121583 -405.033 0 2007100 -405.033 -405.033 0.82916764 -0.18820056 0.88784168 1.7878618 -405.033 0 2007200 -405.033 -405.033 -0.16438537 -0.38142212 0.097551367 -0.20928534 -405.033 0 2007300 -405.033 -405.033 -0.010573407 -0.094330441 0.054368082 0.0082421363 -405.033 0 2007400 -405.033 -405.033 -0.0077798437 -0.010644421 -0.010900246 -0.001794864 -405.033 0 2007500 -405.033 -405.033 -0.0040193392 -0.0044596307 -0.0072607994 -0.00033758754 -405.033 0 2007600 -405.033 -405.033 -0.0053010248 -0.0043782831 -0.012966674 0.0014418829 -405.033 0 2007700 -405.033 -405.033 2.0617431e-05 -5.447732e-05 -0.00098340968 0.0010997393 -405.033 0 2007800 -405.033 -405.033 1.0393518e-08 6.6063431e-08 5.7372721e-08 -9.2255597e-08 -405.033 0 2007900 -405.033 -405.033 3.2318427e-09 2.8833224e-11 2.3281515e-09 7.3385433e-09 -405.033 0 2008000 -405.033 -405.033 1.5605e-09 2.9027007e-09 6.9054021e-10 1.0882592e-09 -405.033 0 2008012 -405.033 -405.033 -2.4919066e-10 8.2116831e-11 9.1893515e-10 -1.7486239e-09 -405.033 0 Loop time of 29.5298 on 1 procs for 1429 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.027759188 -405.032997759 -405.032997759 Force two-norm initial, final = 1.19464 2.6617e-12 Force max component initial, final = 1.09292 1.49347e-12 Final line search alpha, max atom move = 1 1.49347e-12 Iterations, force evaluations = 1429 2858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.25 | 26.25 | 26.25 | 0.0 | 88.89 Neigh | 0.88222 | 0.88222 | 0.88222 | 0.0 | 2.99 Comm | 0.60497 | 0.60497 | 0.60497 | 0.0 | 2.05 Output | 0.00072265 | 0.00072265 | 0.00072265 | 0.0 | 0.00 Modify | 0.043984 | 0.043984 | 0.043984 | 0.0 | 0.15 Other | | 1.748 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7387 ave 7387 max 7387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43364 ave 43364 max 43364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43364 Ave neighs/atom = 373.828 Neighbor list builds = 106 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2008012 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2008012 -405.14636 -405.14636 -226.37038 -83.337704 429.41169 -1025.1851 -405.14636 0 2008100 -405.14975 -405.14975 -0.069854645 2.3356037 3.9155992 -6.4607669 -405.14975 0 2008200 -405.14979 -405.14979 0.95954002 -2.6049666 7.2938603 -1.8102737 -405.14979 0 2008300 -405.14979 -405.14979 0.044065646 -2.7477079 -1.6426575 4.5225624 -405.14979 0 2008400 -405.14979 -405.14979 0.65747902 0.17749584 1.12229 0.67265124 -405.14979 0 2008500 -405.14979 -405.14979 0.23988272 0.16513761 0.50586777 0.048642773 -405.14979 0 2008600 -405.14979 -405.14979 -0.02763253 -0.042741471 -0.067377252 0.027221133 -405.14979 0 2008700 -405.14979 -405.14979 -0.0014834211 -0.0061231546 -0.0068525124 0.0085254036 -405.14979 0 2008800 -405.14979 -405.14979 -5.3450802e-06 3.3950433e-05 -4.7808258e-05 -2.1774154e-06 -405.14979 0 2008900 -405.14979 -405.14979 7.1206825e-09 1.2761624e-09 -1.0586163e-08 3.0672048e-08 -405.14979 0 2008903 -405.14979 -405.14979 2.7885672e-09 -4.934068e-09 -3.9601171e-09 1.7259887e-08 -405.14979 0 Loop time of 18.6023 on 1 procs for 891 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.146363131 -405.149787817 -405.149787817 Force two-norm initial, final = 0.994577 3.16871e-11 Force max component initial, final = 0.875191 1.47374e-11 Final line search alpha, max atom move = 1 1.47374e-11 Iterations, force evaluations = 891 1782 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.341 | 16.341 | 16.341 | 0.0 | 87.84 Neigh | 0.61362 | 0.61362 | 0.61362 | 0.0 | 3.30 Comm | 0.41644 | 0.41644 | 0.41644 | 0.0 | 2.24 Output | 0.00043774 | 0.00043774 | 0.00043774 | 0.0 | 0.00 Modify | 0.0020492 | 0.0020492 | 0.0020492 | 0.0 | 0.01 Other | | 1.229 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7388 ave 7388 max 7388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43384 ave 43384 max 43384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43384 Ave neighs/atom = 374 Neighbor list builds = 77 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 : 2008903 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2008903 -405.22928 -405.22928 -146.53251 -256.72175 490.73358 -673.60936 -405.22928 0 2009000 -405.23094 -405.23094 0.52929975 9.1017616 -20.889082 13.375219 -405.23094 0 2009100 -405.23097 -405.23097 -5.1755653 -6.4495749 -12.556373 3.4792516 -405.23097 0 2009200 -405.23097 -405.23097 2.0079272 2.1949769 -0.72887203 4.5576767 -405.23097 0 2009300 -405.23097 -405.23097 0.13023226 -0.073767882 -0.34210493 0.8065696 -405.23097 0 2009400 -405.23097 -405.23097 -0.099460276 0.088750156 0.10353683 -0.49066781 -405.23097 0 2009500 -405.23097 -405.23097 0.018353642 0.052111324 -0.19218199 0.1951316 -405.23097 0 2009600 -405.23097 -405.23097 0.00075972012 0.053220583 0.024661778 -0.075603201 -405.23097 0 2009700 -405.23097 -405.23097 -0.0067653177 -0.01598125 -0.049817608 0.045502905 -405.23097 0 2009800 -405.23097 -405.23097 -0.011667749 -0.016586525 -0.010258205 -0.0081585182 -405.23097 0 2009900 -405.23097 -405.23097 -0.0043776172 0.00085471269 -0.0028249642 -0.0111626 -405.23097 0 2010000 -405.23097 -405.23097 0.00032320941 0.00030470758 0.00031222324 0.0003526974 -405.23097 0 2010100 -405.23097 -405.23097 -9.4824174e-09 1.2653502e-07 -1.9445103e-07 3.9468753e-08 -405.23097 0 2010200 -405.23097 -405.23097 -7.4681876e-10 -1.6483154e-08 -2.1204538e-09 1.6363152e-08 -405.23097 0 2010239 -405.23097 -405.23097 2.5103528e-09 -2.6457543e-10 -3.0143915e-09 1.0810025e-08 -405.23097 0 Loop time of 27.8245 on 1 procs for 1336 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.229281303 -405.230971861 -405.230971861 Force two-norm initial, final = 0.771259 1.24988e-11 Force max component initial, final = 0.574946 9.22794e-12 Final line search alpha, max atom move = 1 9.22794e-12 Iterations, force evaluations = 1336 2672 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.395 | 24.395 | 24.395 | 0.0 | 87.67 Neigh | 0.90206 | 0.90206 | 0.90206 | 0.0 | 3.24 Comm | 0.74666 | 0.74666 | 0.74666 | 0.0 | 2.68 Output | 0.00066018 | 0.00066018 | 0.00066018 | 0.0 | 0.00 Modify | 0.0030642 | 0.0030642 | 0.0030642 | 0.0 | 0.01 Other | | 1.778 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7388 ave 7388 max 7388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43422 ave 43422 max 43422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43422 Ave neighs/atom = 374.328 Neighbor list builds = 112 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 : 2010239 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2010239 -405.27327 -405.27327 -70.474853 -427.89072 551.22899 -334.76283 -405.27327 0 2010300 -405.27383 -405.27383 -36.603259 -43.161512 -33.743512 -32.904752 -405.27383 0 2010400 -405.27385 -405.27385 -7.3002901 -3.2468052 -10.300566 -8.3534992 -405.27385 0 2010500 -405.27385 -405.27385 1.6424603 2.2544877 1.0142423 1.6586508 -405.27385 0 2010600 -405.27385 -405.27385 0.0062166097 -0.3362594 0.20273956 0.15216967 -405.27385 0 2010700 -405.27385 -405.27385 0.025090688 -0.4321353 0.033093984 0.47431338 -405.27385 0 2010800 -405.27385 -405.27385 0.090888512 0.074307797 0.20846849 -0.010110748 -405.27385 0 2010900 -405.27385 -405.27385 0.0020935655 0.0017709737 0.010327441 -0.0058177177 -405.27385 0 2011000 -405.27385 -405.27385 -0.00054440158 -0.0040391675 0.0032382047 -0.00083224192 -405.27385 0 2011100 -405.27385 -405.27385 -6.9381588e-07 -5.4517926e-07 -6.342058e-07 -9.0206259e-07 -405.27385 0 2011200 -405.27385 -405.27385 -2.0033414e-09 -9.2768892e-09 5.0639313e-09 -1.7970664e-09 -405.27385 0 2011273 -405.27385 -405.27385 9.9879225e-09 1.7422596e-08 4.2511362e-09 8.2900356e-09 -405.27385 0 Loop time of 21.747 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 = -405.27327455 -405.273849662 -405.273849662 Force two-norm initial, final = 0.669401 1.9391e-11 Force max component initial, final = 0.470432 1.48711e-11 Final line search alpha, max atom move = 1 1.48711e-11 Iterations, force evaluations = 1034 2068 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.803 | 18.803 | 18.803 | 0.0 | 86.46 Neigh | 0.99617 | 0.99617 | 0.99617 | 0.0 | 4.58 Comm | 0.59929 | 0.59929 | 0.59929 | 0.0 | 2.76 Output | 0.00052381 | 0.00052381 | 0.00052381 | 0.0 | 0.00 Modify | 0.02263 | 0.02263 | 0.02263 | 0.0 | 0.10 Other | | 1.326 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7388 ave 7388 max 7388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43395 ave 43395 max 43395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43395 Ave neighs/atom = 374.095 Neighbor list builds = 114 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2011273 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2011273 -405.28017 -405.28017 12.035793 -540.33938 588.00675 -11.559994 -405.28017 0 2011300 -405.2804 -405.2804 -6.4941902 -6.9022159 -7.918754 -4.6616006 -405.2804 0 2011400 -405.2804 -405.2804 -2.1326914 -0.70213367 -1.7131962 -3.9827443 -405.2804 0 2011500 -405.2804 -405.2804 -0.3054099 -2.1950874 1.2590191 0.019838551 -405.2804 0 2011600 -405.2804 -405.2804 -0.68586059 -0.6440721 -2.0578277 0.64431804 -405.2804 0 2011700 -405.2804 -405.2804 0.016886558 -0.077512381 0.061020763 0.06715129 -405.2804 0 2011800 -405.2804 -405.2804 0.0065291347 0.001959964 0.01201083 0.0056166096 -405.2804 0 2011900 -405.2804 -405.2804 -0.0021924191 -0.009257164 0.0064935031 -0.0038135964 -405.2804 0 2012000 -405.2804 -405.2804 -0.012989425 -0.01388921 -0.011535777 -0.013543288 -405.2804 0 2012100 -405.2804 -405.2804 -5.2343579e-07 1.7435999e-06 2.4370297e-06 -5.750937e-06 -405.2804 0 2012200 -405.2804 -405.2804 1.943525e-08 2.3771696e-08 9.1381952e-09 2.5395859e-08 -405.2804 0 2012298 -405.2804 -405.2804 1.5821267e-09 -2.6333796e-09 3.2342692e-10 7.0563327e-09 -405.2804 0 Loop time of 20.4076 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 = -405.280172445 -405.280397736 -405.280397736 Force two-norm initial, final = 0.682109 1.13538e-11 Force max component initial, final = 0.501783 6.02247e-12 Final line search alpha, max atom move = 1 6.02247e-12 Iterations, force evaluations = 1025 2050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.502 | 18.502 | 18.502 | 0.0 | 90.66 Neigh | 0.051856 | 0.051856 | 0.051856 | 0.0 | 0.25 Comm | 0.37028 | 0.37028 | 0.37028 | 0.0 | 1.81 Output | 0.00047541 | 0.00047541 | 0.00047541 | 0.0 | 0.00 Modify | 0.0021996 | 0.0021996 | 0.0021996 | 0.0 | 0.01 Other | | 1.481 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7397 ave 7397 max 7397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43395 ave 43395 max 43395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43395 Ave neighs/atom = 374.095 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2012298 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2012298 -405.25624 -405.25624 50.20674 -643.76679 592.54657 201.84044 -405.25624 0 2012300 -405.25643 -405.25643 26.48165 75.262483 -5.4050292 9.5874958 -405.25643 0 2012400 -405.25658 -405.25658 1.8912259 -5.7147319 -2.647812 14.036222 -405.25658 0 2012500 -405.25659 -405.25659 -0.55557496 -1.4909826 1.1832278 -1.3589701 -405.25659 0 2012600 -405.25659 -405.25659 -0.19455353 -1.4978447 1.2239293 -0.3097452 -405.25659 0 2012700 -405.25659 -405.25659 0.33002161 0.8077647 0.43168503 -0.24938492 -405.25659 0 2012800 -405.25659 -405.25659 0.0052478846 0.010041445 -0.022944831 0.028647039 -405.25659 0 2012815 -405.25659 -405.25659 0.0033092779 0.0081886215 0.0048932616 -0.0031540495 -405.25659 0 Loop time of 10.586 on 1 procs for 517 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.256241838 -405.25658713 -405.25658713 Force two-norm initial, final = 0.769096 1.27751e-05 Force max component initial, final = 0.549434 6.99151e-06 Final line search alpha, max atom move = 1 6.99151e-06 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2001 | 9.2001 | 9.2001 | 0.0 | 86.91 Neigh | 0.29634 | 0.29634 | 0.29634 | 0.0 | 2.80 Comm | 0.28293 | 0.28293 | 0.28293 | 0.0 | 2.67 Output | 0.00028634 | 0.00028634 | 0.00028634 | 0.0 | 0.00 Modify | 0.02157 | 0.02157 | 0.02157 | 0.0 | 0.20 Other | | 0.7848 | | | 7.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7397 ave 7397 max 7397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43374 ave 43374 max 43374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43374 Ave neighs/atom = 373.914 Neighbor list builds = 34 Dangerous builds = 19 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2012815 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2012815 -405.20987 -405.20987 74.462661 -722.74497 571.05536 375.07759 -405.20987 0 2012900 -405.21058 -405.21058 28.34022 50.879945 28.37829 5.7624244 -405.21058 0 2013000 -405.21059 -405.21059 2.3877439 2.8627618 1.7886757 2.5117942 -405.21059 0 2013100 -405.21059 -405.21059 0.45545622 0.43634278 0.094640099 0.83538577 -405.21059 0 2013200 -405.21059 -405.21059 0.27818956 0.49502201 -0.098379748 0.43792641 -405.21059 0 2013300 -405.21059 -405.21059 -0.29620613 0.10333167 -0.87963133 -0.11231874 -405.21059 0 2013400 -405.21059 -405.21059 -0.01634457 -0.026595956 -0.00052280967 -0.021914943 -405.21059 0 2013500 -405.21059 -405.21059 -0.0025748539 -0.0049466566 -0.0015595277 -0.0012183776 -405.21059 0 2013600 -405.21059 -405.21059 1.1302748e-06 3.653968e-06 -1.2897915e-06 1.0266478e-06 -405.21059 0 2013700 -405.21059 -405.21059 2.5738619e-08 -6.0573882e-08 2.1235017e-07 -7.4560432e-08 -405.21059 0 2013703 -405.21059 -405.21059 -8.4511278e-09 5.1409328e-09 -9.5192387e-09 -2.0975077e-08 -405.21059 0 Loop time of 18.2086 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 = -405.209868223 -405.210585793 -405.210585793 Force two-norm initial, final = 0.857048 2.92386e-11 Force max component initial, final = 0.616864 1.79008e-11 Final line search alpha, max atom move = 1 1.79008e-11 Iterations, force evaluations = 888 1776 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.064 | 16.064 | 16.064 | 0.0 | 88.22 Neigh | 0.51097 | 0.51097 | 0.51097 | 0.0 | 2.81 Comm | 0.4769 | 0.4769 | 0.4769 | 0.0 | 2.62 Output | 0.00044489 | 0.00044489 | 0.00044489 | 0.0 | 0.00 Modify | 0.0019586 | 0.0019586 | 0.0019586 | 0.0 | 0.01 Other | | 1.154 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7424 ave 7424 max 7424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43390 ave 43390 max 43390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43390 Ave neighs/atom = 374.052 Neighbor list builds = 62 Dangerous builds = 32 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2013703 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2013703 -405.25576 -405.25576 -78.002855 11.206884 135.99284 -381.20829 -405.25576 0 2013800 -405.25627 -405.25627 -3.5617668 -1.1057617 2.2264487 -11.805987 -405.25627 0 2013900 -405.25628 -405.25628 0.3016254 0.56121118 -0.78027415 1.1239392 -405.25628 0 2014000 -405.25628 -405.25628 -0.59844599 -1.5219202 -0.85584531 0.58242756 -405.25628 0 2014100 -405.25628 -405.25628 0.049584418 0.071149735 0.031996501 0.045607019 -405.25628 0 2014200 -405.25628 -405.25628 -0.019178325 0.015515871 -0.074243392 0.0011925472 -405.25628 0 2014300 -405.25628 -405.25628 -0.0075665593 -0.015574129 -0.0064547287 -0.0006708206 -405.25628 0 2014400 -405.25628 -405.25628 0.0014176455 0.0029197559 0.00060757345 0.00072560721 -405.25628 0 2014500 -405.25628 -405.25628 3.3219427e-10 3.4282598e-08 -4.6553998e-08 1.3267983e-08 -405.25628 0 2014600 -405.25628 -405.25628 -1.2445164e-08 -1.0493212e-07 1.801601e-08 4.9580617e-08 -405.25628 0 2014700 -405.25628 -405.25628 2.1616461e-09 1.1549812e-08 7.2002069e-09 -1.2265081e-08 -405.25628 0 2014716 -405.25628 -405.25628 -7.6020475e-09 -9.1026363e-09 -2.4799087e-09 -1.1223597e-08 -405.25628 0 Loop time of 20.8052 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 = -405.25575654 -405.256282974 -405.256282974 Force two-norm initial, final = 0.364035 1.38898e-11 Force max component initial, final = 0.325383 9.58076e-12 Final line search alpha, max atom move = 1 9.58076e-12 Iterations, force evaluations = 1013 2026 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.325 | 18.325 | 18.325 | 0.0 | 88.08 Neigh | 0.5313 | 0.5313 | 0.5313 | 0.0 | 2.55 Comm | 0.66671 | 0.66671 | 0.66671 | 0.0 | 3.20 Output | 0.020843 | 0.020843 | 0.020843 | 0.0 | 0.10 Modify | 0.022589 | 0.022589 | 0.022589 | 0.0 | 0.11 Other | | 1.239 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7424 ave 7424 max 7424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43374 ave 43374 max 43374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43374 Ave neighs/atom = 373.914 Neighbor list builds = 74 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 : 2014716 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2014716 -405.20145 -405.20145 87.922008 -729.85881 551.7316 441.89324 -405.20145 0 2014800 -405.20232 -405.20232 -7.3798257 -6.817818 -20.702384 5.3807245 -405.20232 0 2014900 -405.20233 -405.20233 0.80875077 1.8231327 0.13408144 0.46903817 -405.20233 0 2015000 -405.20233 -405.20233 -0.038406562 -0.19459404 -0.23517315 0.3145475 -405.20233 0 2015100 -405.20233 -405.20233 -0.15499157 -0.29834823 -0.10636477 -0.060261697 -405.20233 0 2015200 -405.20233 -405.20233 0.029582386 0.010522786 0.0039845785 0.074239792 -405.20233 0 2015300 -405.20233 -405.20233 0.029413722 -0.0039158389 0.0066349409 0.085522065 -405.20233 0 2015400 -405.20233 -405.20233 0.025649369 0.0055862608 0.0044126484 0.066949197 -405.20233 0 2015490 -405.20233 -405.20233 -0.00015701267 -0.00019193723 1.9553644e-06 -0.00028105614 -405.20233 0 Loop time of 15.912 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 = -405.201445151 -405.202328154 -405.202328154 Force two-norm initial, final = 0.877878 1.95161e-06 Force max component initial, final = 0.622936 4.97828e-07 Final line search alpha, max atom move = 1 4.97828e-07 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.06 | 14.06 | 14.06 | 0.0 | 88.36 Neigh | 0.47228 | 0.47228 | 0.47228 | 0.0 | 2.97 Comm | 0.42455 | 0.42455 | 0.42455 | 0.0 | 2.67 Output | 0.00033498 | 0.00033498 | 0.00033498 | 0.0 | 0.00 Modify | 0.0017285 | 0.0017285 | 0.0017285 | 0.0 | 0.01 Other | | 0.9531 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43410 ave 43410 max 43410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43410 Ave neighs/atom = 374.224 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2015490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2015490 -405.14223 -405.14223 92.757253 -677.9935 471.72319 484.54206 -405.14223 0 2015500 -405.14301 -405.14301 21.670084 36.781153 32.855506 -4.6264074 -405.14301 0 2015600 -405.14321 -405.14321 0.8778973 0.25703053 2.4900257 -0.11336432 -405.14321 0 2015700 -405.14321 -405.14321 -0.42712763 -1.8019522 -2.3195608 2.8401301 -405.14321 0 2015800 -405.14321 -405.14321 -1.6525555 -1.4827018 -2.2405283 -1.2344364 -405.14321 0 2015900 -405.14321 -405.14321 0.24530075 -1.6028528 0.53759137 1.8011637 -405.14321 0 2016000 -405.14321 -405.14321 0.057078839 0.13626421 0.13873575 -0.10376344 -405.14321 0 2016100 -405.14321 -405.14321 0.011808101 0.039911553 -0.0032416839 -0.0012455665 -405.14321 0 2016200 -405.14321 -405.14321 -0.0053481633 -0.0012222124 -0.0093367171 -0.0054855605 -405.14321 0 2016300 -405.14321 -405.14321 4.1932281e-06 3.8172951e-07 8.2388563e-06 3.9590986e-06 -405.14321 0 2016343 -405.14321 -405.14321 -4.085116e-08 -2.5368e-07 -2.3730582e-07 3.6843235e-07 -405.14321 0 Loop time of 17.4147 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 = -405.142227168 -405.143211723 -405.143211723 Force two-norm initial, final = 0.830776 4.70014e-10 Force max component initial, final = 0.578714 3.14449e-10 Final line search alpha, max atom move = 1 3.14449e-10 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.697 | 15.697 | 15.697 | 0.0 | 90.14 Neigh | 0.29001 | 0.29001 | 0.29001 | 0.0 | 1.67 Comm | 0.36503 | 0.36503 | 0.36503 | 0.0 | 2.10 Output | 0.00042892 | 0.00042892 | 0.00042892 | 0.0 | 0.00 Modify | 0.022367 | 0.022367 | 0.022367 | 0.0 | 0.13 Other | | 1.04 | | | 5.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7422 ave 7422 max 7422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 44 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 : 2016343 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2016343 -405.08594 -405.08594 103.87048 -569.47504 399.78541 481.30107 -405.08594 0 2016400 -405.08676 -405.08676 18.011365 21.452969 31.687239 0.89388692 -405.08676 0 2016500 -405.0868 -405.0868 1.6351497 1.0949535 -2.531206 6.3417017 -405.0868 0 2016600 -405.0868 -405.0868 -0.019279853 1.8962163 -1.2887684 -0.66528743 -405.0868 0 2016700 -405.0868 -405.0868 -0.14061928 -0.56773231 0.93671676 -0.79084229 -405.0868 0 2016800 -405.0868 -405.0868 -0.16305951 -0.35925723 -0.17151251 0.041591194 -405.0868 0 2016900 -405.0868 -405.0868 -0.064765629 -0.076310719 0.055697801 -0.17368397 -405.0868 0 2017000 -405.0868 -405.0868 0.0053522136 -0.035962946 0.0087124335 0.043307153 -405.0868 0 2017100 -405.0868 -405.0868 -0.00044615625 -0.0022201736 0.0020637548 -0.00118205 -405.0868 0 2017106 -405.0868 -405.0868 -0.005286889 -0.0072683874 -0.0074387405 -0.001153539 -405.0868 0 Loop time of 15.8146 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 = energy tolerance Energy initial, next-to-last, final = -405.08594383 -405.086801295 -405.086801295 Force two-norm initial, final = 0.735994 1.17786e-05 Force max component initial, final = 0.486128 6.34935e-06 Final line search alpha, max atom move = 1 6.34935e-06 Iterations, force evaluations = 763 1526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.933 | 13.933 | 13.933 | 0.0 | 88.11 Neigh | 0.44708 | 0.44708 | 0.44708 | 0.0 | 2.83 Comm | 0.34338 | 0.34338 | 0.34338 | 0.0 | 2.17 Output | 0.00039935 | 0.00039935 | 0.00039935 | 0.0 | 0.00 Modify | 0.0017016 | 0.0017016 | 0.0017016 | 0.0 | 0.01 Other | | 1.089 | | | 6.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7421 ave 7421 max 7421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43410 ave 43410 max 43410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43410 Ave neighs/atom = 374.224 Neighbor list builds = 63 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2017106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2017106 -405.03893 -405.03893 92.686923 -450.7304 296.42249 432.36868 -405.03893 0 2017200 -405.03952 -405.03952 2.3596454 2.2863565 6.6728246 -1.880245 -405.03952 0 2017300 -405.03953 -405.03953 11.718849 4.9004549 11.002111 19.25398 -405.03953 0 2017400 -405.03953 -405.03953 -0.66130004 -1.0414221 -1.8803301 0.93785209 -405.03953 0 2017500 -405.03953 -405.03953 -0.17204638 -0.23201202 -0.28732885 0.0032017177 -405.03953 0 2017600 -405.03953 -405.03953 0.18779537 0.46428615 0.059461479 0.039638479 -405.03953 0 2017700 -405.03953 -405.03953 5.1553766e-05 0.0035798162 -0.0023766048 -0.0010485501 -405.03953 0 2017800 -405.03953 -405.03953 -0.00012673777 0.00048158994 -0.00086950651 7.7032493e-06 -405.03953 0 2017900 -405.03953 -405.03953 3.3384268e-07 3.9766811e-07 2.9527703e-07 3.0858289e-07 -405.03953 0 2018000 -405.03953 -405.03953 1.960968e-09 2.3404601e-09 1.9373129e-09 1.6051311e-09 -405.03953 0 2018013 -405.03953 -405.03953 4.5750333e-10 3.4654175e-09 -6.2643003e-10 -1.4664775e-09 -405.03953 0 Loop time of 18.7111 on 1 procs for 907 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.03892646 -405.039527482 -405.039527482 Force two-norm initial, final = 0.602132 4.57831e-12 Force max component initial, final = 0.384795 2.95932e-12 Final line search alpha, max atom move = 1 2.95932e-12 Iterations, force evaluations = 907 1814 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.629 | 16.629 | 16.629 | 0.0 | 88.87 Neigh | 0.57861 | 0.57861 | 0.57861 | 0.0 | 3.09 Comm | 0.42115 | 0.42115 | 0.42115 | 0.0 | 2.25 Output | 0.00042391 | 0.00042391 | 0.00042391 | 0.0 | 0.00 Modify | 0.0020926 | 0.0020926 | 0.0020926 | 0.0 | 0.01 Other | | 1.08 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43398 ave 43398 max 43398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43398 Ave neighs/atom = 374.121 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 : 2018013 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2018013 -405.0055 -405.0055 76.143018 -289.40643 191.52739 326.30809 -405.0055 0 2018100 -405.0058 -405.0058 -6.2548276 -11.828019 -1.2144037 -5.7220604 -405.0058 0 2018200 -405.00581 -405.00581 1.697947 3.122095 0.019447143 1.9522989 -405.00581 0 2018300 -405.00581 -405.00581 -0.050430994 -0.18440062 -1.1694994 1.202607 -405.00581 0 2018400 -405.00581 -405.00581 0.064658297 0.022270651 0.075864671 0.095839569 -405.00581 0 2018500 -405.00581 -405.00581 -0.046814291 -0.016339811 -0.075247631 -0.048855431 -405.00581 0 2018600 -405.00581 -405.00581 0.050026413 0.022386877 0.014026122 0.11366624 -405.00581 0 2018700 -405.00581 -405.00581 -0.00081893972 -0.0014766636 -0.00011800632 -0.00086214921 -405.00581 0 2018800 -405.00581 -405.00581 2.5993657e-08 2.0029029e-07 -6.175992e-08 -6.05494e-08 -405.00581 0 2018841 -405.00581 -405.00581 3.7939492e-08 3.7246951e-08 4.9588999e-08 2.6982525e-08 -405.00581 0 Loop time of 16.8338 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 = -405.005497064 -405.005808319 -405.005808319 Force two-norm initial, final = 0.415521 8.28402e-11 Force max component initial, final = 0.278594 4.23369e-11 Final line search alpha, max atom move = 1 4.23369e-11 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.052 | 15.052 | 15.052 | 0.0 | 89.42 Neigh | 0.2859 | 0.2859 | 0.2859 | 0.0 | 1.70 Comm | 0.47633 | 0.47633 | 0.47633 | 0.0 | 2.83 Output | 0.00037742 | 0.00037742 | 0.00037742 | 0.0 | 0.00 Modify | 0.0018487 | 0.0018487 | 0.0018487 | 0.0 | 0.01 Other | | 1.017 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 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 : 2018841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2018841 -404.98866 -404.98866 37.679341 -141.72622 102.65687 152.10737 -404.98866 0 2018900 -404.98874 -404.98874 -8.0836627 -13.519761 -20.069781 9.338554 -404.98874 0 2019000 -404.98874 -404.98874 1.417335 3.3975148 -0.55985466 1.4143447 -404.98874 0 2019100 -404.98874 -404.98874 -0.26938805 -0.03131259 -0.11860113 -0.65825042 -404.98874 0 2019200 -404.98874 -404.98874 -0.18304072 -0.16249753 -0.24958169 -0.13704295 -404.98874 0 2019300 -404.98874 -404.98874 -0.0093725686 -0.071814987 0.011861463 0.031835819 -404.98874 0 2019400 -404.98874 -404.98874 -0.020971565 -0.01179328 -0.035037537 -0.016083877 -404.98874 0 2019500 -404.98874 -404.98874 0.0041884976 0.029205876 -0.0040581039 -0.012582279 -404.98874 0 2019600 -404.98874 -404.98874 -0.0072900932 -0.01061861 -0.01362441 0.00237274 -404.98874 0 2019658 -404.98874 -404.98874 -0.00088327937 -0.0018839613 -0.0019708814 0.0012050046 -404.98874 0 Loop time of 16.5749 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 = -404.988659637 -404.98873937 -404.98873937 Force two-norm initial, final = 0.202787 4.72357e-06 Force max component initial, final = 0.129873 1.68276e-06 Final line search alpha, max atom move = 1 1.68276e-06 Iterations, force evaluations = 817 1634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.742 | 14.742 | 14.742 | 0.0 | 88.94 Neigh | 0.12766 | 0.12766 | 0.12766 | 0.0 | 0.77 Comm | 0.42127 | 0.42127 | 0.42127 | 0.0 | 2.54 Output | 0.00040483 | 0.00040483 | 0.00040483 | 0.0 | 0.00 Modify | 0.0018473 | 0.0018473 | 0.0018473 | 0.0 | 0.01 Other | | 1.282 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 24 Dangerous builds = 13 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2019658 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2019658 -404.98939 -404.98939 4.0508689 20.184544 -11.554952 3.523015 -404.98939 0 2019700 -404.9894 -404.9894 -2.0179042 -3.2347717 1.3007151 -4.119656 -404.9894 0 2019800 -404.9894 -404.9894 -1.1797605 -2.7407989 1.0716664 -1.8701491 -404.9894 0 2019900 -404.9894 -404.9894 -0.87435241 -1.8548153 -0.84960828 0.081366332 -404.9894 0 2020000 -404.9894 -404.9894 0.091606037 -0.10345777 0.011802111 0.36647377 -404.9894 0 2020100 -404.9894 -404.9894 -0.32252086 -0.63661724 -0.55395415 0.22300881 -404.9894 0 2020200 -404.9894 -404.9894 -0.0097211234 0.011767125 -0.022133795 -0.0187967 -404.9894 0 2020300 -404.9894 -404.9894 0.0033535824 0.00077994905 -0.0044795027 0.013760301 -404.9894 0 2020307 -404.9894 -404.9894 -0.010695738 -0.01382887 -0.0075749208 -0.010683423 -404.9894 0 Loop time of 13.0716 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 = -404.989389359 -404.989398712 -404.989398712 Force two-norm initial, final = 0.0244893 1.81773e-05 Force max component initial, final = 0.0172346 1.18077e-05 Final line search alpha, max atom move = 1 1.18077e-05 Iterations, force evaluations = 649 1298 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.672 | 11.672 | 11.672 | 0.0 | 89.30 Neigh | 0.042315 | 0.042315 | 0.042315 | 0.0 | 0.32 Comm | 0.3565 | 0.3565 | 0.3565 | 0.0 | 2.73 Output | 0.0003469 | 0.0003469 | 0.0003469 | 0.0 | 0.00 Modify | 0.0014768 | 0.0014768 | 0.0014768 | 0.0 | 0.01 Other | | 0.9986 | | | 7.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7439 ave 7439 max 7439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43398 ave 43398 max 43398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43398 Ave neighs/atom = 374.121 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 : 2020307 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2020307 -405.00779 -405.00779 -57.723036 132.97565 -126.42591 -179.71885 -405.00779 0 2020400 -405.0079 -405.0079 1.3844906 -1.5371291 3.648235 2.042366 -405.0079 0 2020500 -405.0079 -405.0079 -0.93840856 1.6407786 -2.3170585 -2.1389458 -405.0079 0 2020600 -405.0079 -405.0079 -0.34814343 -0.54084799 -0.7067338 0.20315151 -405.0079 0 2020700 -405.0079 -405.0079 0.087836375 0.095332577 -0.019730119 0.18790667 -405.0079 0 2020800 -405.0079 -405.0079 0.088487441 0.054176676 0.046585697 0.16469995 -405.0079 0 2020900 -405.0079 -405.0079 -0.013309927 -0.0056445612 -0.010385864 -0.023899356 -405.0079 0 2021000 -405.0079 -405.0079 0.0068757148 0.0025558664 0.0076213879 0.01044989 -405.0079 0 2021100 -405.0079 -405.0079 -7.018721e-08 1.2147586e-06 7.9737952e-07 -2.2226997e-06 -405.0079 0 2021153 -405.0079 -405.0079 2.3995375e-08 -2.4101748e-08 9.5195182e-08 8.9269231e-10 -405.0079 0 Loop time of 17.2176 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 = -405.007792623 -405.007899821 -405.007899821 Force two-norm initial, final = 0.225052 8.54964e-11 Force max component initial, final = 0.153453 8.12832e-11 Final line search alpha, max atom move = 1 8.12832e-11 Iterations, force evaluations = 846 1692 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.495 | 15.495 | 15.495 | 0.0 | 90.00 Neigh | 0.26307 | 0.26307 | 0.26307 | 0.0 | 1.53 Comm | 0.34316 | 0.34316 | 0.34316 | 0.0 | 1.99 Output | 0.00039864 | 0.00039864 | 0.00039864 | 0.0 | 0.00 Modify | 0.022283 | 0.022283 | 0.022283 | 0.0 | 0.13 Other | | 1.093 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7439 ave 7439 max 7439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43416 ave 43416 max 43416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43416 Ave neighs/atom = 374.276 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 : 2021153 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2021153 -405.04242 -405.04242 -64.226999 313.07781 -196.10959 -309.64922 -405.04242 0 2021200 -405.04274 -405.04274 -10.830221 -13.095374 -14.447851 -4.9474387 -405.04274 0 2021300 -405.04275 -405.04275 0.62341752 7.9365078 -0.82489523 -5.2413601 -405.04275 0 2021400 -405.04275 -405.04275 -0.76602941 -1.5974957 -2.874037 2.1734445 -405.04275 0 2021500 -405.04275 -405.04275 0.34186263 0.40637367 0.12239997 0.49681424 -405.04275 0 2021600 -405.04275 -405.04275 0.19877831 0.29413756 0.26208062 0.040116745 -405.04275 0 2021700 -405.04275 -405.04275 -0.0034811235 -0.02286653 0.0057419024 0.006681257 -405.04275 0 2021800 -405.04275 -405.04275 0.0013224568 0.00028795631 0.0019550428 0.0017243712 -405.04275 0 2021900 -405.04275 -405.04275 -2.0881987e-07 7.2655364e-06 6.1437345e-06 -1.4035731e-05 -405.04275 0 2022000 -405.04275 -405.04275 -2.1337832e-08 -7.0737725e-08 9.0450134e-08 -8.3725907e-08 -405.04275 0 2022037 -405.04275 -405.04275 -3.9692786e-09 -4.4428853e-09 -3.0965825e-09 -4.3683681e-09 -405.04275 0 Loop time of 18.5075 on 1 procs for 884 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.042424454 -405.042750132 -405.042750132 Force two-norm initial, final = 0.420941 8.59272e-12 Force max component initial, final = 0.267311 3.79266e-12 Final line search alpha, max atom move = 1 3.79266e-12 Iterations, force evaluations = 884 1768 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.966 | 15.966 | 15.966 | 0.0 | 86.27 Neigh | 0.76257 | 0.76257 | 0.76257 | 0.0 | 4.12 Comm | 0.48677 | 0.48677 | 0.48677 | 0.0 | 2.63 Output | 0.00041604 | 0.00041604 | 0.00041604 | 0.0 | 0.00 Modify | 0.022352 | 0.022352 | 0.022352 | 0.0 | 0.12 Other | | 1.269 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7441 ave 7441 max 7441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43436 ave 43436 max 43436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43436 Ave neighs/atom = 374.448 Neighbor list builds = 90 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 : 2022037 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2022037 -405.09011 -405.09011 -91.784366 463.24391 -309.19829 -429.39871 -405.09011 0 2022100 -405.09071 -405.09071 0.89305475 27.541526 5.0628962 -29.925258 -405.09071 0 2022200 -405.09073 -405.09073 2.0187849 3.9610961 4.1963088 -2.1010502 -405.09073 0 2022300 -405.09074 -405.09074 1.2811772 -0.48913756 1.2153519 3.1173173 -405.09074 0 2022400 -405.09074 -405.09074 0.34281133 -0.77972645 1.0697538 0.73840663 -405.09074 0 2022500 -405.09074 -405.09074 0.015286752 -0.11916465 0.04141956 0.12360535 -405.09074 0 2022600 -405.09074 -405.09074 -0.0099895368 -0.002066479 0.02178817 -0.049690302 -405.09074 0 2022633 -405.09074 -405.09074 0.017478402 0.026074698 0.020499761 0.0058607462 -405.09074 0 Loop time of 12.5845 on 1 procs for 596 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.090107332 -405.090735623 -405.090735623 Force two-norm initial, final = 0.612357 3.85219e-05 Force max component initial, final = 0.395505 2.22553e-05 Final line search alpha, max atom move = 1 2.22553e-05 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.97 | 10.97 | 10.97 | 0.0 | 87.17 Neigh | 0.53574 | 0.53574 | 0.53574 | 0.0 | 4.26 Comm | 0.23289 | 0.23289 | 0.23289 | 0.0 | 1.85 Output | 0.00033236 | 0.00033236 | 0.00033236 | 0.0 | 0.00 Modify | 0.0013478 | 0.0013478 | 0.0013478 | 0.0 | 0.01 Other | | 0.8441 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7442 ave 7442 max 7442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43480 ave 43480 max 43480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43480 Ave neighs/atom = 374.828 Neighbor list builds = 74 Dangerous builds = 41 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2022633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2022633 -405.14623 -405.14623 -113.36217 568.53695 -407.80655 -500.81693 -405.14623 0 2022700 -405.14709 -405.14709 -8.276044 -3.0231152 -4.7649656 -17.040051 -405.14709 0 2022800 -405.14711 -405.14711 2.5793773 3.6947672 6.4067765 -2.3634117 -405.14711 0 2022900 -405.14711 -405.14711 0.29605943 2.0971134 1.2161043 -2.4250394 -405.14711 0 2023000 -405.14711 -405.14711 -0.12834956 0.22452653 0.027830331 -0.63740553 -405.14711 0 2023100 -405.14711 -405.14711 0.0037116086 0.13322446 0.11173802 -0.23382765 -405.14711 0 2023200 -405.14711 -405.14711 0.018831045 -0.065976668 0.04821893 0.074250872 -405.14711 0 2023300 -405.14711 -405.14711 0.10865328 0.092005058 0.11037408 0.1235807 -405.14711 0 2023400 -405.14711 -405.14711 -0.097446682 -0.21945084 0.016283153 -0.089172361 -405.14711 0 2023500 -405.14711 -405.14711 -0.031667945 -0.042868329 -0.013042895 -0.039092611 -405.14711 0 2023567 -405.14711 -405.14711 0.009332001 0.0087680121 0.0098202194 0.0094077715 -405.14711 0 Loop time of 19.8997 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 = -405.146232312 -405.147111023 -405.147111023 Force two-norm initial, final = 0.747874 2.59187e-05 Force max component initial, final = 0.485366 8.38457e-06 Final line search alpha, max atom move = 1 8.38457e-06 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.291 | 17.291 | 17.291 | 0.0 | 86.89 Neigh | 1.0104 | 1.0104 | 1.0104 | 0.0 | 5.08 Comm | 0.48983 | 0.48983 | 0.48983 | 0.0 | 2.46 Output | 0.00043559 | 0.00043559 | 0.00043559 | 0.0 | 0.00 Modify | 0.022516 | 0.022516 | 0.022516 | 0.0 | 0.11 Other | | 1.086 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43528 ave 43528 max 43528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43528 Ave neighs/atom = 375.241 Neighbor list builds = 120 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2023567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2023567 -405.20452 -405.20452 -114.01924 655.7312 -479.13141 -518.65751 -405.20452 0 2023600 -405.20543 -405.20543 -6.9372509 73.744489 -10.775558 -83.780683 -405.20543 0 2023700 -405.20551 -405.20551 6.0460451 -0.097776589 7.6581364 10.577776 -405.20551 0 2023800 -405.20551 -405.20551 4.3173058 6.2115252 6.9156862 -0.17529399 -405.20551 0 2023900 -405.20551 -405.20551 0.60981218 3.1072323 -0.97158805 -0.30620773 -405.20551 0 2024000 -405.20551 -405.20551 0.44636355 -0.77365318 0.73608152 1.3766623 -405.20551 0 2024100 -405.20551 -405.20551 0.31785818 0.28397833 -0.049696328 0.71929255 -405.20551 0 2024200 -405.20551 -405.20551 -0.0017772699 -0.064665441 0.042687023 0.016646608 -405.20551 0 2024300 -405.20551 -405.20551 0.0094408319 0.0092085224 0.0088795856 0.010234388 -405.20551 0 2024400 -405.20551 -405.20551 -1.3727304e-06 -2.806511e-05 1.8701125e-05 5.2457942e-06 -405.20551 0 2024500 -405.20551 -405.20551 1.6783606e-08 2.8194229e-08 -5.4128102e-09 2.75694e-08 -405.20551 0 2024584 -405.20551 -405.20551 1.6892713e-10 1.1295462e-09 6.0223995e-09 -6.6451643e-09 -405.20551 0 Loop time of 21.2296 on 1 procs for 1017 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.204520706 -405.205514255 -405.205514255 Force two-norm initial, final = 0.835172 8.164e-12 Force max component initial, final = 0.559756 5.67313e-12 Final line search alpha, max atom move = 1 5.67313e-12 Iterations, force evaluations = 1017 2034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.669 | 18.669 | 18.669 | 0.0 | 87.94 Neigh | 0.78726 | 0.78726 | 0.78726 | 0.0 | 3.71 Comm | 0.34713 | 0.34713 | 0.34713 | 0.0 | 1.64 Output | 0.00048923 | 0.00048923 | 0.00048923 | 0.0 | 0.00 Modify | 0.022654 | 0.022654 | 0.022654 | 0.0 | 0.11 Other | | 1.404 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43528 ave 43528 max 43528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43528 Ave neighs/atom = 375.241 Neighbor list builds = 84 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 : 2024584 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2024584 -405.25692 -405.25692 -71.751234 736.16417 -540.38811 -411.02976 -405.25692 0 2024600 -405.25763 -405.25763 -26.676271 3.3908852 -31.502315 -51.917383 -405.25763 0 2024700 -405.25773 -405.25773 10.119381 -6.5867224 16.132159 20.812706 -405.25773 0 2024800 -405.25774 -405.25774 -0.87019659 -0.98124251 -1.5563942 -0.072953026 -405.25774 0 2024900 -405.25774 -405.25774 0.36840392 -1.377897 1.8628108 0.62029803 -405.25774 0 2025000 -405.25774 -405.25774 0.48137619 0.38867289 0.34579124 0.70966443 -405.25774 0 2025100 -405.25774 -405.25774 -0.011613482 -0.040466855 0.0087899024 -0.0031634943 -405.25774 0 2025200 -405.25774 -405.25774 0.011724678 0.01195174 0.016937368 0.0062849275 -405.25774 0 2025300 -405.25774 -405.25774 -0.00076500668 -0.0014576469 -7.7887227e-05 -0.00075948593 -405.25774 0 2025400 -405.25774 -405.25774 -5.9909406e-07 -7.6851178e-07 -3.3488945e-07 -6.9388093e-07 -405.25774 0 2025470 -405.25774 -405.25774 -3.0841478e-08 -3.907497e-08 -1.3743553e-08 -3.9705909e-08 -405.25774 0 Loop time of 18.2274 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 = -405.256917676 -405.257737225 -405.257737225 Force two-norm initial, final = 0.864325 4.9283e-11 Force max component initial, final = 0.628357 3.38946e-11 Final line search alpha, max atom move = 1 3.38946e-11 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.266 | 16.266 | 16.266 | 0.0 | 89.24 Neigh | 0.3852 | 0.3852 | 0.3852 | 0.0 | 2.11 Comm | 0.40894 | 0.40894 | 0.40894 | 0.0 | 2.24 Output | 0.00041652 | 0.00041652 | 0.00041652 | 0.0 | 0.00 Modify | 0.022376 | 0.022376 | 0.022376 | 0.0 | 0.12 Other | | 1.145 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7424 ave 7424 max 7424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43550 ave 43550 max 43550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43550 Ave neighs/atom = 375.431 Neighbor list builds = 50 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2025470 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2025470 -405.2939 -405.2939 -67.263762 710.85615 -596.09436 -316.55307 -405.2939 0 2025500 -405.29439 -405.29439 -18.049161 -65.583628 16.465239 -5.0290938 -405.29439 0 2025600 -405.29443 -405.29443 -1.7299019 -2.193842 -1.8425512 -1.1533126 -405.29443 0 2025700 -405.29444 -405.29444 0.16606952 0.53083532 -1.0530563 1.0204295 -405.29444 0 2025800 -405.29444 -405.29444 -0.07063528 -0.25716591 0.60172865 -0.55646859 -405.29444 0 2025900 -405.29444 -405.29444 0.16828627 0.23746579 0.12706433 0.14032868 -405.29444 0 2026000 -405.29444 -405.29444 0.13769281 0.28152582 0.088511233 0.043041368 -405.29444 0 2026100 -405.29444 -405.29444 0.04210075 0.051985811 -0.00016430454 0.074480744 -405.29444 0 2026200 -405.29444 -405.29444 -0.16764058 -0.23101541 -0.20439005 -0.067516291 -405.29444 0 2026300 -405.29444 -405.29444 0.01977673 0.0091974401 0.0082433181 0.041889432 -405.29444 0 2026400 -405.29444 -405.29444 0.00016687876 0.001106978 0.00032867324 -0.00093501495 -405.29444 0 2026468 -405.29444 -405.29444 -0.00013256196 4.3481944e-05 0.00010318421 -0.00054435204 -405.29444 0 Loop time of 20.5616 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 = -405.293898053 -405.294436418 -405.294436418 Force two-norm initial, final = 0.841671 5.21412e-07 Force max component initial, final = 0.606717 4.64636e-07 Final line search alpha, max atom move = 1 4.64636e-07 Iterations, force evaluations = 998 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.062 | 18.062 | 18.062 | 0.0 | 87.84 Neigh | 0.47954 | 0.47954 | 0.47954 | 0.0 | 2.33 Comm | 0.40628 | 0.40628 | 0.40628 | 0.0 | 1.98 Output | 0.00052238 | 0.00052238 | 0.00052238 | 0.0 | 0.00 Modify | 0.018546 | 0.018546 | 0.018546 | 0.0 | 0.09 Other | | 1.595 | | | 7.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7406 ave 7406 max 7406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43570 ave 43570 max 43570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43570 Ave neighs/atom = 375.603 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2026468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2026468 -405.3061 -405.3061 -30.353361 634.72889 -620.56364 -105.22533 -405.3061 0 2026500 -405.30634 -405.30634 1.7788533 -1.7430103 -2.6642916 9.7438617 -405.30634 0 2026600 -405.30634 -405.30634 0.39425587 2.5406989 5.1320609 -6.4899922 -405.30634 0 2026700 -405.30634 -405.30634 2.2942851 0.82759844 1.6419021 4.4133548 -405.30634 0 2026800 -405.30634 -405.30634 -0.030515567 0.43910703 -1.3170898 0.78643607 -405.30634 0 2026900 -405.30634 -405.30634 0.015354433 -0.03717445 0.0091297762 0.074107974 -405.30634 0 2027000 -405.30634 -405.30634 -0.020466721 0.093419821 -0.11031356 -0.044506424 -405.30634 0 2027100 -405.30634 -405.30634 0.0039729891 -0.0049281308 0.013246658 0.0036004405 -405.30634 0 2027200 -405.30634 -405.30634 0.00023939241 0.00022679655 0.00025006873 0.00024131194 -405.30634 0 2027300 -405.30634 -405.30634 2.8538759e-10 6.9304374e-08 1.3816278e-08 -8.2264489e-08 -405.30634 0 2027357 -405.30634 -405.30634 -6.900166e-10 7.1800009e-10 8.3938638e-11 -2.8719885e-09 -405.30634 0 Loop time of 18.1255 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 = -405.306101068 -405.306341568 -405.306341568 Force two-norm initial, final = 0.763785 4.20473e-12 Force max component initial, final = 0.541715 2.45117e-12 Final line search alpha, max atom move = 1 2.45117e-12 Iterations, force evaluations = 889 1778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.501 | 16.501 | 16.501 | 0.0 | 91.03 Neigh | 0.18824 | 0.18824 | 0.18824 | 0.0 | 1.04 Comm | 0.40679 | 0.40679 | 0.40679 | 0.0 | 2.24 Output | 0.0004499 | 0.0004499 | 0.0004499 | 0.0 | 0.00 Modify | 0.0020423 | 0.0020423 | 0.0020423 | 0.0 | 0.01 Other | | 1.027 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7406 ave 7406 max 7406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43610 ave 43610 max 43610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43610 Ave neighs/atom = 375.948 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 : 2027357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2027357 -405.28554 -405.28554 32.830096 545.24759 -628.16857 181.41128 -405.28554 0 2027400 -405.28586 -405.28586 10.521421 7.4192602 5.1867639 18.95824 -405.28586 0 2027500 -405.28587 -405.28587 0.50929398 1.5403708 -0.75843383 0.74594498 -405.28587 0 2027600 -405.28587 -405.28587 0.13129658 0.36032756 -0.39487789 0.42844007 -405.28587 0 2027700 -405.28587 -405.28587 0.0073652847 -0.074191835 0.087384953 0.0089027362 -405.28587 0 2027800 -405.28587 -405.28587 0.0091975352 -0.0031780628 0.031048077 -0.00027740907 -405.28587 0 2027900 -405.28587 -405.28587 0.0043663822 0.0096212047 -0.0028727658 0.0063507076 -405.28587 0 2028000 -405.28587 -405.28587 0.00030324539 1.1291864e-05 0.00062937444 0.00026906987 -405.28587 0 2028100 -405.28587 -405.28587 1.1849791e-06 -1.0615998e-06 2.6283186e-06 1.9882184e-06 -405.28587 0 2028181 -405.28587 -405.28587 -1.5598291e-08 -2.6734058e-08 -1.1117993e-08 -8.9428213e-09 -405.28587 0 Loop time of 17.444 on 1 procs for 824 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 = -405.285541107 -405.285867365 -405.285867365 Force two-norm initial, final = 0.728838 2.63457e-11 Force max component initial, final = 0.536102 2.28063e-11 Final line search alpha, max atom move = 1 2.28063e-11 Iterations, force evaluations = 824 1648 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.349 | 15.349 | 15.349 | 0.0 | 87.99 Neigh | 0.14077 | 0.14077 | 0.14077 | 0.0 | 0.81 Comm | 0.565 | 0.565 | 0.565 | 0.0 | 3.24 Output | 0.00039172 | 0.00039172 | 0.00039172 | 0.0 | 0.00 Modify | 0.022223 | 0.022223 | 0.022223 | 0.0 | 0.13 Other | | 1.366 | | | 7.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7397 ave 7397 max 7397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43574 ave 43574 max 43574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43574 Ave neighs/atom = 375.638 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 : 2028181 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2028181 -405.22712 -405.22712 115.43837 416.48927 -583.05694 512.88278 -405.22712 0 2028200 -405.22799 -405.22799 20.253218 -28.066521 39.604333 49.221843 -405.22799 0 2028300 -405.22808 -405.22808 -1.8341539 -3.5005198 5.0176842 -7.019626 -405.22808 0 2028400 -405.2281 -405.2281 -5.1297131 -4.9635296 -5.9016673 -4.5239424 -405.2281 0 2028500 -405.2281 -405.2281 0.022480561 0.20940657 0.25984439 -0.40180927 -405.2281 0 2028600 -405.2281 -405.2281 0.092209265 -0.020518693 0.05256364 0.24458285 -405.2281 0 2028700 -405.2281 -405.2281 0.076990352 0.10107338 0.054329632 0.075568044 -405.2281 0 2028800 -405.2281 -405.2281 0.0081008742 0.025315802 0.022059999 -0.023073178 -405.2281 0 2028900 -405.2281 -405.2281 0.0011925252 0.010807512 -0.001839084 -0.0053908528 -405.2281 0 2029000 -405.2281 -405.2281 4.5961117e-06 8.5655866e-06 -1.213132e-06 6.4358804e-06 -405.2281 0 2029100 -405.2281 -405.2281 1.4482247e-08 7.4557953e-09 1.275797e-08 2.3232977e-08 -405.2281 0 2029200 -405.2281 -405.2281 1.0117183e-09 1.6014643e-09 8.8461111e-09 -7.4124206e-09 -405.2281 0 2029208 -405.2281 -405.2281 -4.9666018e-09 -2.7380252e-09 -9.1376882e-09 -3.0240918e-09 -405.2281 0 Loop time of 22.7011 on 1 procs for 1027 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 = -405.22711967 -405.228096489 -405.228096489 Force two-norm initial, final = 0.76686 8.86539e-12 Force max component initial, final = 0.497557 7.80078e-12 Final line search alpha, max atom move = 1 7.80078e-12 Iterations, force evaluations = 1027 2054 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.324 | 20.324 | 20.324 | 0.0 | 89.53 Neigh | 0.52455 | 0.52455 | 0.52455 | 0.0 | 2.31 Comm | 0.57331 | 0.57331 | 0.57331 | 0.0 | 2.53 Output | 0.0005219 | 0.0005219 | 0.0005219 | 0.0 | 0.00 Modify | 0.059595 | 0.059595 | 0.059595 | 0.0 | 0.26 Other | | 1.219 | | | 5.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7396 ave 7396 max 7396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43550 ave 43550 max 43550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43550 Ave neighs/atom = 375.431 Neighbor list builds = 64 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2029208 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2029208 -405.1301 -405.1301 169.67867 221.5261 -552.15325 839.66315 -405.1301 0 2029300 -405.1324 -405.1324 -14.881699 -15.391446 1.3417042 -30.595354 -405.1324 0 2029400 -405.13249 -405.13249 -0.21791207 -3.6934846 1.4700043 1.569744 -405.13249 0 2029500 -405.1325 -405.1325 -2.1807104 -0.18933595 -1.1606566 -5.1921387 -405.1325 0 2029600 -405.1325 -405.1325 0.2810224 0.81730745 -0.62511751 0.65087725 -405.1325 0 2029700 -405.1325 -405.1325 -0.13174103 -0.46392818 0.53308889 -0.46438379 -405.1325 0 2029800 -405.1325 -405.1325 0.663155 0.90580755 0.57058845 0.51306899 -405.1325 0 2029900 -405.1325 -405.1325 -0.016628788 0.014148813 0.0044862239 -0.068521402 -405.1325 0 2029986 -405.1325 -405.1325 -0.00084147088 -0.0033479371 0.0064573455 -0.005633821 -405.1325 0 Loop time of 18.0029 on 1 procs for 778 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 = -405.130099899 -405.13249606 -405.13249606 Force two-norm initial, final = 0.912661 1.26673e-05 Force max component initial, final = 0.716597 5.51304e-06 Final line search alpha, max atom move = 1 5.51304e-06 Iterations, force evaluations = 778 1556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.283 | 15.283 | 15.283 | 0.0 | 84.89 Neigh | 1.1026 | 1.1026 | 1.1026 | 0.0 | 6.12 Comm | 0.44512 | 0.44512 | 0.44512 | 0.0 | 2.47 Output | 0.00035024 | 0.00035024 | 0.00035024 | 0.0 | 0.00 Modify | 0.022278 | 0.022278 | 0.022278 | 0.0 | 0.12 Other | | 1.149 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7395 ave 7395 max 7395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43514 ave 43514 max 43514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43514 Ave neighs/atom = 375.121 Neighbor list builds = 130 Dangerous builds = 75 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2029986 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2029986 -404.99861 -404.99861 249.09267 43.72514 -469.28802 1172.8409 -404.99861 0 2030000 -405.00217 -405.00217 -425.81666 -394.21116 -587.3251 -295.91372 -405.00217 0 2030100 -405.00299 -405.00299 5.3269892 2.6817338 -7.8636068 21.162841 -405.00299 0 2030200 -405.003 -405.003 -1.3219257 -4.2195216 3.4570571 -3.2033127 -405.003 0 2030300 -405.003 -405.003 -1.1750326 0.81476094 -4.5210571 0.18119849 -405.003 0 2030400 -405.003 -405.003 -0.22955339 -0.096323701 -0.2868779 -0.30545858 -405.003 0 2030500 -405.003 -405.003 -0.11042566 -0.19769538 -0.25731287 0.12373128 -405.003 0 2030600 -405.003 -405.003 0.024284055 0.013507628 -0.025122689 0.084467226 -405.003 0 2030700 -405.003 -405.003 0.0030916146 -0.083941624 0.073710216 0.019506252 -405.003 0 2030768 -405.003 -405.003 -0.013033555 -0.0026016429 -0.0093888101 -0.027110211 -405.003 0 Loop time of 17.7785 on 1 procs for 782 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 = -404.998610041 -405.003004815 -405.003004815 Force two-norm initial, final = 1.1315 3.03428e-05 Force max component initial, final = 1.00107 2.31349e-05 Final line search alpha, max atom move = 1 2.31349e-05 Iterations, force evaluations = 782 1564 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.093 | 15.093 | 15.093 | 0.0 | 84.89 Neigh | 0.96898 | 0.96898 | 0.96898 | 0.0 | 5.45 Comm | 0.49975 | 0.49975 | 0.49975 | 0.0 | 2.81 Output | 0.00039697 | 0.00039697 | 0.00039697 | 0.0 | 0.00 Modify | 0.001915 | 0.001915 | 0.001915 | 0.0 | 0.01 Other | | 1.215 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7394 ave 7394 max 7394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43506 ave 43506 max 43506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43506 Ave neighs/atom = 375.052 Neighbor list builds = 102 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2030768 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2030768 -404.84079 -404.84079 303.12426 -138.50961 -401.18188 1449.0643 -404.84079 0 2030800 -404.8468 -404.8468 -19.415008 -2.3691651 -21.797671 -34.078189 -404.8468 0 2030900 -404.84718 -404.84718 -14.216079 -25.761578 -18.916226 2.0295672 -404.84718 0 2031000 -404.8472 -404.8472 -0.33194589 3.3345007 -1.999826 -2.3305123 -404.8472 0 2031100 -404.8472 -404.8472 -2.4901467 -1.1201556 -2.459926 -3.8903584 -404.8472 0 2031200 -404.8472 -404.8472 -0.80748789 -0.1724563 0.20089783 -2.4509052 -404.8472 0 2031300 -404.8472 -404.8472 0.072735366 0.64083386 0.1473697 -0.56999747 -404.8472 0 2031400 -404.8472 -404.8472 -0.021481781 0.003003785 0.015398254 -0.082847384 -404.8472 0 2031500 -404.8472 -404.8472 -0.035362101 -0.049154831 -0.024770066 -0.032161406 -404.8472 0 2031507 -404.8472 -404.8472 0.0017283732 -0.0018805783 0.029057368 -0.02199167 -404.8472 0 Loop time of 16.8257 on 1 procs for 739 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 = -404.840789232 -404.847199385 -404.847199385 Force two-norm initial, final = 1.35442 4.20036e-05 Force max component initial, final = 1.2371 2.48162e-05 Final line search alpha, max atom move = 1 2.48162e-05 Iterations, force evaluations = 739 1478 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.584 | 14.584 | 14.584 | 0.0 | 86.67 Neigh | 0.87744 | 0.87744 | 0.87744 | 0.0 | 5.21 Comm | 0.41562 | 0.41562 | 0.41562 | 0.0 | 2.47 Output | 0.00036502 | 0.00036502 | 0.00036502 | 0.0 | 0.00 Modify | 0.018161 | 0.018161 | 0.018161 | 0.0 | 0.11 Other | | 0.9305 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7384 ave 7384 max 7384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43470 ave 43470 max 43470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43470 Ave neighs/atom = 374.741 Neighbor list builds = 96 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2031507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2031507 -404.6666 -404.6666 348.63957 -300.88925 -332.33351 1679.1415 -404.6666 0 2031600 -404.6744 -404.6744 -108.18945 -87.406712 -193.49159 -43.670045 -404.6744 0 2031700 -404.67446 -404.67446 -1.563953 0.20444973 -4.3817751 -0.51453373 -404.67446 0 2031800 -404.67446 -404.67446 2.7154973 3.6714969 4.9433958 -0.46840065 -404.67446 0 2031900 -404.67446 -404.67446 -1.9142586 -1.0727489 -2.6707654 -1.9992615 -404.67446 0 2032000 -404.67446 -404.67446 0.1468445 -1.1630967 2.9773046 -1.3736744 -404.67446 0 2032100 -404.67446 -404.67446 -0.056105307 -0.15713861 -0.1612294 0.15005209 -404.67446 0 2032200 -404.67446 -404.67446 0.0062854188 -0.033345676 -0.012928491 0.065130424 -404.67446 0 2032300 -404.67446 -404.67446 0.0042912236 0.014886291 -0.016471447 0.014458828 -404.67446 0 2032400 -404.67446 -404.67446 -0.015281139 -0.0041797465 -0.026416589 -0.015247082 -404.67446 0 2032500 -404.67446 -404.67446 0.001466639 0.007399237 -0.0032653402 0.00026602028 -404.67446 0 2032600 -404.67446 -404.67446 -8.5800995e-07 -0.00046422648 0.00043462249 2.7029952e-05 -404.67446 0 2032699 -404.67446 -404.67446 5.2735445e-09 5.2098403e-08 1.6334152e-09 -3.7911185e-08 -404.67446 0 Loop time of 26.5891 on 1 procs for 1192 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 = -404.666595485 -404.674463414 -404.674463414 Force two-norm initial, final = 1.55583 7.22838e-11 Force max component initial, final = 1.43389 4.45102e-11 Final line search alpha, max atom move = 1 4.45102e-11 Iterations, force evaluations = 1192 2384 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.787 | 22.787 | 22.787 | 0.0 | 85.70 Neigh | 0.92472 | 0.92472 | 0.92472 | 0.0 | 3.48 Comm | 0.86985 | 0.86985 | 0.86985 | 0.0 | 3.27 Output | 0.00055408 | 0.00055408 | 0.00055408 | 0.0 | 0.00 Modify | 0.023962 | 0.023962 | 0.023962 | 0.0 | 0.09 Other | | 1.983 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7384 ave 7384 max 7384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43450 ave 43450 max 43450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43450 Ave neighs/atom = 374.569 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 : 2032699 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2032699 -404.48592 -404.48592 378.29601 -398.33979 -260.59972 1793.8275 -404.48592 0 2032700 -404.48667 -404.48667 -205.07619 -272.95857 -218.28186 -123.98814 -404.48667 0 2032800 -404.49446 -404.49446 0.30129118 29.230699 -26.757371 -1.5694545 -404.49446 0 2032900 -404.49455 -404.49455 -2.325394 -2.4914684 2.3909108 -6.8756246 -404.49455 0 2033000 -404.49455 -404.49455 -3.1143571 -4.0846533 -2.8150855 -2.4433325 -404.49455 0 2033100 -404.49455 -404.49455 0.5631856 -3.0880307 -1.2765022 6.0540897 -404.49455 0 2033200 -404.49455 -404.49455 -0.061802867 0.51778991 1.383724 -2.0869225 -404.49455 0 2033300 -404.49455 -404.49455 0.37497923 0.434224 0.44811263 0.24260106 -404.49455 0 2033400 -404.49455 -404.49455 0.41529135 0.6327022 0.66180038 -0.048628524 -404.49455 0 2033500 -404.49455 -404.49455 -0.18415877 -0.2337527 -0.19058945 -0.12813415 -404.49455 0 2033600 -404.49455 -404.49455 -0.09379266 -0.11187954 -0.11401809 -0.055480348 -404.49455 0 2033700 -404.49455 -404.49455 -0.0077934321 0.0065479983 0.0038679534 -0.033796248 -404.49455 0 2033800 -404.49455 -404.49455 0.0020776349 -0.0023335996 0.00076314941 0.007803355 -404.49455 0 2033821 -404.49455 -404.49455 -0.00024171562 0.02106238 -0.024512763 0.0027252357 -404.49455 0 Loop time of 25.2259 on 1 procs for 1122 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 = -404.485923252 -404.494552305 -404.494552305 Force two-norm initial, final = 1.65988 2.78738e-05 Force max component initial, final = 1.53226 2.09452e-05 Final line search alpha, max atom move = 1 2.09452e-05 Iterations, force evaluations = 1122 2244 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.022 | 22.022 | 22.022 | 0.0 | 87.30 Neigh | 1.0286 | 1.0286 | 1.0286 | 0.0 | 4.08 Comm | 0.65926 | 0.65926 | 0.65926 | 0.0 | 2.61 Output | 0.0006187 | 0.0006187 | 0.0006187 | 0.0 | 0.00 Modify | 0.00267 | 0.00267 | 0.00267 | 0.0 | 0.01 Other | | 1.512 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7384 ave 7384 max 7384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43392 ave 43392 max 43392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43392 Ave neighs/atom = 374.069 Neighbor list builds = 124 Dangerous builds = 70 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2033821 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2033821 -404.30735 -404.30735 364.04654 -492.20212 -207.47115 1791.8129 -404.30735 0 2033900 -404.31574 -404.31574 -13.615702 -13.450793 -13.460151 -13.936163 -404.31574 0 2034000 -404.3158 -404.3158 2.6281585 -2.4917411 1.8884776 8.4877389 -404.3158 0 2034100 -404.3158 -404.3158 1.3748886 -1.6626216 0.91643239 4.8708549 -404.3158 0 2034200 -404.3158 -404.3158 -0.067609401 0.75837053 -0.46854094 -0.49265779 -404.3158 0 2034300 -404.3158 -404.3158 -0.23788873 -0.41172634 0.39863818 -0.70057803 -404.3158 0 2034400 -404.3158 -404.3158 0.17038754 -0.03686853 0.65518837 -0.10715721 -404.3158 0 2034500 -404.3158 -404.3158 -0.031655577 -0.063673357 -0.23705463 0.20576126 -404.3158 0 2034565 -404.3158 -404.3158 -0.062218519 -0.011538593 0.011038308 -0.18615527 -404.3158 0 Loop time of 16.786 on 1 procs for 744 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 = -404.307347861 -404.315804943 -404.315804943 Force two-norm initial, final = 1.67124 0.000161677 Force max component initial, final = 1.53103 0.000159027 Final line search alpha, max atom move = 1 0.000159027 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.536 | 14.536 | 14.536 | 0.0 | 86.60 Neigh | 0.754 | 0.754 | 0.754 | 0.0 | 4.49 Comm | 0.2859 | 0.2859 | 0.2859 | 0.0 | 1.70 Output | 0.00033736 | 0.00033736 | 0.00033736 | 0.0 | 0.00 Modify | 0.0017369 | 0.0017369 | 0.0017369 | 0.0 | 0.01 Other | | 1.208 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7393 ave 7393 max 7393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43347 ave 43347 max 43347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43347 Ave neighs/atom = 373.681 Neighbor list builds = 90 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2034565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2034565 -404.138 -404.138 349.50077 -528.21729 -158.97281 1735.6924 -404.138 0 2034600 -404.14531 -404.14531 -8.5085691 -39.287008 31.185367 -17.424066 -404.14531 0 2034700 -404.14569 -404.14569 -3.3343072 -2.8150184 -0.75425724 -6.4336458 -404.14569 0 2034800 -404.14573 -404.14573 -7.2613885 -10.245147 -14.738582 3.1995627 -404.14573 0 2034900 -404.14573 -404.14573 -1.0880004 -2.3215727 -2.0333771 1.0909487 -404.14573 0 2035000 -404.14573 -404.14573 0.17733663 0.89970953 0.52613494 -0.89383457 -404.14573 0 2035100 -404.14573 -404.14573 0.18730318 0.0026693249 -0.3128198 0.87206002 -404.14573 0 2035200 -404.14573 -404.14573 0.82250418 0.7227476 0.9849761 0.75978883 -404.14573 0 2035300 -404.14573 -404.14573 -0.13790715 -0.33913399 -0.1293921 0.054804619 -404.14573 0 2035400 -404.14573 -404.14573 0.020897275 0.02678184 0.027300566 0.0086094203 -404.14573 0 2035500 -404.14573 -404.14573 -0.012894648 -0.023623746 -0.022774593 0.0077143943 -404.14573 0 2035600 -404.14573 -404.14573 0.094442817 0.83198156 0.36606308 -0.91471619 -404.14573 0 2035700 -404.14573 -404.14573 -2.0790261 -1.26871 -4.2458421 -0.72252609 -404.14573 0 2035800 -404.14573 -404.14573 -0.42290093 -0.77071408 -0.051277877 -0.44671084 -404.14573 0 2035900 -404.14573 -404.14573 0.010012585 0.011258065 0.0088386121 0.0099410765 -404.14573 0 2036000 -404.14573 -404.14573 -0.0013962574 0.018362132 0.025616693 -0.048167597 -404.14573 0 2036100 -404.14573 -404.14573 1.2617237e-05 9.543983e-05 0.00018083344 -0.00023842156 -404.14573 0 2036200 -404.14573 -404.14573 -9.5927546e-05 4.9516448e-05 -0.00019801815 -0.00013928094 -404.14573 0 2036255 -404.14573 -404.14573 -1.7972276e-06 -6.3649106e-07 -1.6555896e-06 -3.0996022e-06 -404.14573 0 Loop time of 37.1174 on 1 procs for 1690 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 = -404.138003648 -404.145733967 -404.145733967 Force two-norm initial, final = 1.62569 7.23337e-09 Force max component initial, final = 1.48358 2.64888e-09 Final line search alpha, max atom move = 1 2.64888e-09 Iterations, force evaluations = 1690 3379 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.789 | 32.789 | 32.789 | 0.0 | 88.34 Neigh | 0.92227 | 0.92227 | 0.92227 | 0.0 | 2.48 Comm | 1.0743 | 1.0743 | 1.0743 | 0.0 | 2.89 Output | 0.00080967 | 0.00080967 | 0.00080967 | 0.0 | 0.00 Modify | 0.0243 | 0.0243 | 0.0243 | 0.0 | 0.07 Other | | 2.307 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7393 ave 7393 max 7393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43318 ave 43318 max 43318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43318 Ave neighs/atom = 373.431 Neighbor list builds = 118 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2036255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2036255 -403.98388 -403.98388 324.58223 -522.5314 -110.10172 1606.3798 -403.98388 0 2036300 -403.99014 -403.99014 14.218708 27.974576 -16.966191 31.647741 -403.99014 0 2036400 -403.99035 -403.99035 -5.8927097 -0.12168261 -27.180564 9.6241174 -403.99035 0 2036500 -403.99037 -403.99037 2.3394485 6.2041423 0.70584815 0.1083549 -403.99037 0 2036600 -403.99037 -403.99037 -2.8476252 -4.6247714 -1.1936306 -2.7244736 -403.99037 0 2036700 -403.99037 -403.99037 -0.011647174 0.15413697 0.21619842 -0.40527691 -403.99037 0 2036800 -403.99037 -403.99037 -0.23109794 0.0051487652 0.093450518 -0.7918931 -403.99037 0 2036900 -403.99037 -403.99037 -0.15083214 -0.020656666 -0.011997676 -0.41984208 -403.99037 0 2037000 -403.99037 -403.99037 -0.0089148547 0.013008032 0.010362797 -0.050115394 -403.99037 0 2037053 -403.99037 -403.99037 0.003561473 0.0084279055 0.0014373148 0.0008191988 -403.99037 0 Loop time of 18.2184 on 1 procs for 798 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 = -403.983882052 -403.990369403 -403.990369403 Force two-norm initial, final = 1.50984 1.87167e-05 Force max component initial, final = 1.37352 7.21e-06 Final line search alpha, max atom move = 1 7.21e-06 Iterations, force evaluations = 798 1596 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.416 | 15.416 | 15.416 | 0.0 | 84.62 Neigh | 1.0901 | 1.0901 | 1.0901 | 0.0 | 5.98 Comm | 0.56229 | 0.56229 | 0.56229 | 0.0 | 3.09 Output | 0.00037432 | 0.00037432 | 0.00037432 | 0.0 | 0.00 Modify | 0.0018613 | 0.0018613 | 0.0018613 | 0.0 | 0.01 Other | | 1.148 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7421 ave 7421 max 7421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 113 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 : 2037053 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2037053 -403.84903 -403.84903 277.70715 -498.04097 -87.597743 1418.7602 -403.84903 0 2037100 -403.85382 -403.85382 -14.261063 -30.178908 13.52616 -26.13044 -403.85382 0 2037200 -403.85399 -403.85399 2.7940455 8.3834723 5.6267451 -5.628081 -403.85399 0 2037300 -403.85399 -403.85399 2.380287 -0.6653489 5.3681267 2.4380831 -403.85399 0 2037400 -403.85399 -403.85399 -0.18785834 -1.9806155 0.73117304 0.68586748 -403.85399 0 2037500 -403.85399 -403.85399 -0.16871348 -0.87028784 -0.24535745 0.60950484 -403.85399 0 2037600 -403.85399 -403.85399 -0.031424388 -0.0065767637 0.0080487554 -0.095745155 -403.85399 0 2037700 -403.85399 -403.85399 0.053505581 0.0045633223 0.16231195 -0.0063585277 -403.85399 0 2037748 -403.85399 -403.85399 0.036747012 0.081062079 -0.063107866 0.092286822 -403.85399 0 Loop time of 15.5842 on 1 procs for 695 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 = -403.849027165 -403.853994659 -403.853994659 Force two-norm initial, final = 1.34225 0.000120589 Force max component initial, final = 1.21347 7.89233e-05 Final line search alpha, max atom move = 1 7.89233e-05 Iterations, force evaluations = 695 1390 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.377 | 13.377 | 13.377 | 0.0 | 85.84 Neigh | 0.59581 | 0.59581 | 0.59581 | 0.0 | 3.82 Comm | 0.38551 | 0.38551 | 0.38551 | 0.0 | 2.47 Output | 0.020755 | 0.020755 | 0.020755 | 0.0 | 0.13 Modify | 0.0016885 | 0.0016885 | 0.0016885 | 0.0 | 0.01 Other | | 1.203 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7432 ave 7432 max 7432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 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 : 2037748 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2037748 -403.73611 -403.73611 224.36848 -431.19444 -74.329964 1178.6298 -403.73611 0 2037800 -403.73949 -403.73949 -15.780513 -13.900859 -12.823493 -20.617188 -403.73949 0 2037900 -403.73957 -403.73957 -1.3095392 7.9765319 -0.51654254 -11.388607 -403.73957 0 2038000 -403.73958 -403.73958 1.8119992 2.0873685 -1.5687654 4.9173947 -403.73958 0 2038100 -403.73958 -403.73958 -0.054872334 0.22569462 -0.31575671 -0.074554921 -403.73958 0 2038200 -403.73958 -403.73958 -0.051021526 0.17039525 -0.50066001 0.17720019 -403.73958 0 2038300 -403.73958 -403.73958 -0.021351965 -0.0029920672 -0.03008629 -0.030977539 -403.73958 0 2038400 -403.73958 -403.73958 -0.0085202897 -0.016047361 -0.00048323328 -0.0090302744 -403.73958 0 2038500 -403.73958 -403.73958 2.4602991e-05 0.00026529534 -0.00020674087 1.5254503e-05 -403.73958 0 2038600 -403.73958 -403.73958 3.4620745e-08 3.3105142e-08 2.2047443e-08 4.870965e-08 -403.73958 0 2038663 -403.73958 -403.73958 -2.7850186e-09 -2.6468016e-09 -6.1134364e-09 4.0518222e-10 -403.73958 0 Loop time of 20.1209 on 1 procs for 915 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 = -403.736109263 -403.739576975 -403.739576975 Force two-norm initial, final = 1.12086 1.11825e-11 Force max component initial, final = 1.00835 5.23109e-12 Final line search alpha, max atom move = 1 5.23109e-12 Iterations, force evaluations = 915 1830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.163 | 18.163 | 18.163 | 0.0 | 90.27 Neigh | 0.41438 | 0.41438 | 0.41438 | 0.0 | 2.06 Comm | 0.37315 | 0.37315 | 0.37315 | 0.0 | 1.85 Output | 0.00044823 | 0.00044823 | 0.00044823 | 0.0 | 0.00 Modify | 0.0022194 | 0.0022194 | 0.0022194 | 0.0 | 0.01 Other | | 1.167 | | | 5.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 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 : 2038663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2038663 -403.64712 -403.64712 181.49139 -345.69313 -50.367364 940.53467 -403.64712 0 2038700 -403.64919 -403.64919 -50.752555 -30.302685 -113.44562 -8.5093609 -403.64919 0 2038800 -403.64929 -403.64929 -5.8494999 -11.243001 -16.809006 10.503507 -403.64929 0 2038900 -403.64929 -403.64929 2.1646541 4.6347863 3.0841941 -1.2250182 -403.64929 0 2039000 -403.64929 -403.64929 -0.25818072 -0.36098208 -0.54730677 0.13374668 -403.64929 0 2039100 -403.64929 -403.64929 0.093052179 0.076395392 0.14039574 0.062365404 -403.64929 0 2039200 -403.64929 -403.64929 -0.020947062 -0.0079914911 -0.019176924 -0.03567277 -403.64929 0 2039300 -403.64929 -403.64929 0.0021615064 0.0102696 0.010427965 -0.014213046 -403.64929 0 2039400 -403.64929 -403.64929 0.00010642117 -0.0022154751 0.0027120308 -0.00017729218 -403.64929 0 2039485 -403.64929 -403.64929 6.6829116e-05 0.00014647235 -6.350776e-05 0.00011752276 -403.64929 0 Loop time of 18.361 on 1 procs for 822 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 = -403.64712398 -403.649290905 -403.649290905 Force two-norm initial, final = 0.893837 1.90253e-07 Force max component initial, final = 0.804834 1.25377e-07 Final line search alpha, max atom move = 1 1.25377e-07 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.014 | 16.014 | 16.014 | 0.0 | 87.22 Neigh | 0.74459 | 0.74459 | 0.74459 | 0.0 | 4.06 Comm | 0.45162 | 0.45162 | 0.45162 | 0.0 | 2.46 Output | 0.00039792 | 0.00039792 | 0.00039792 | 0.0 | 0.00 Modify | 0.022329 | 0.022329 | 0.022329 | 0.0 | 0.12 Other | | 1.128 | | | 6.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 Neighbor list builds = 84 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2039485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2039485 -403.58343 -403.58343 126.34895 -253.17174 -35.468515 667.6871 -403.58343 0 2039500 -403.58438 -403.58438 15.397022 -3.0566257 -20.776978 70.024669 -403.58438 0 2039600 -403.58454 -403.58454 -9.6045574 -4.3228876 -7.6658469 -16.824938 -403.58454 0 2039700 -403.58454 -403.58454 -2.4560408 -4.1875023 -0.62330042 -2.5573198 -403.58454 0 2039800 -403.58454 -403.58454 1.13302 1.1010454 0.94593174 1.352083 -403.58454 0 2039900 -403.58454 -403.58454 -0.023424002 -0.15720931 0.13825871 -0.051321408 -403.58454 0 2040000 -403.58454 -403.58454 3.2107167e-06 -0.00030299235 0.00085427966 -0.00054165516 -403.58454 0 2040100 -403.58454 -403.58454 -9.8706448e-06 -1.6084969e-05 3.0880402e-05 -4.4407367e-05 -403.58454 0 2040200 -403.58454 -403.58454 3.6484452e-06 1.2597776e-05 1.1371837e-05 -1.3024277e-05 -403.58454 0 2040300 -403.58454 -403.58454 -2.8622776e-08 1.2489158e-08 -4.3389186e-08 -5.4968301e-08 -403.58454 0 2040342 -403.58454 -403.58454 -5.5389441e-09 -4.2742702e-09 2.5225278e-10 -1.2594815e-08 -403.58454 0 Loop time of 18.6874 on 1 procs for 857 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 = -403.583431585 -403.584538108 -403.584538108 Force two-norm initial, final = 0.637074 1.60588e-11 Force max component initial, final = 0.571456 1.0779e-11 Final line search alpha, max atom move = 1 1.0779e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.551 | 16.551 | 16.551 | 0.0 | 88.57 Neigh | 0.40849 | 0.40849 | 0.40849 | 0.0 | 2.19 Comm | 0.44404 | 0.44404 | 0.44404 | 0.0 | 2.38 Output | 0.00047183 | 0.00047183 | 0.00047183 | 0.0 | 0.00 Modify | 0.022434 | 0.022434 | 0.022434 | 0.0 | 0.12 Other | | 1.261 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43290 ave 43290 max 43290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43290 Ave neighs/atom = 373.19 Neighbor list builds = 52 Dangerous builds = 29 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2040342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2040342 -403.54593 -403.54593 81.270971 -145.13905 -10.21622 399.16818 -403.54593 0 2040400 -403.54632 -403.54632 -13.058148 -27.955286 -14.256971 3.0378118 -403.54632 0 2040500 -403.54633 -403.54633 9.4032928 10.449435 12.331483 5.4289608 -403.54633 0 2040600 -403.54633 -403.54633 -0.4244012 -0.47590987 1.0333313 -1.830625 -403.54633 0 2040700 -403.54633 -403.54633 -0.0070094587 0.095523068 -0.10798291 -0.0085685316 -403.54633 0 2040800 -403.54633 -403.54633 -0.0077264731 -0.00010363974 -0.012966517 -0.010109263 -403.54633 0 2040900 -403.54633 -403.54633 -0.00031945512 0.00010641961 -0.00034661342 -0.00071817156 -403.54633 0 2041000 -403.54633 -403.54633 -6.6217424e-06 -3.0837544e-05 2.039893e-05 -9.4266138e-06 -403.54633 0 2041100 -403.54633 -403.54633 3.4695934e-08 3.4821573e-07 -2.5476459e-07 1.0636662e-08 -403.54633 0 2041189 -403.54633 -403.54633 -3.6551768e-08 -6.4890222e-08 -3.5668476e-08 -9.0966059e-09 -403.54633 0 Loop time of 18.4576 on 1 procs for 847 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 = -403.545930461 -403.546328105 -403.546328105 Force two-norm initial, final = 0.378755 6.53811e-11 Force max component initial, final = 0.341682 5.55523e-11 Final line search alpha, max atom move = 1 5.55523e-11 Iterations, force evaluations = 847 1694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.458 | 16.458 | 16.458 | 0.0 | 89.17 Neigh | 0.37191 | 0.37191 | 0.37191 | 0.0 | 2.01 Comm | 0.53021 | 0.53021 | 0.53021 | 0.0 | 2.87 Output | 0.00038695 | 0.00038695 | 0.00038695 | 0.0 | 0.00 Modify | 0.022457 | 0.022457 | 0.022457 | 0.0 | 0.12 Other | | 1.075 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 373.052 Neighbor list builds = 38 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 : 2041189 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2041189 -403.53519 -403.53519 35.077781 -26.537556 0.20304682 131.56785 -403.53519 0 2041200 -403.53523 -403.53523 -3.3968822 23.903062 -22.06986 -12.023848 -403.53523 0 2041300 -403.53524 -403.53524 -3.1336002 -4.272952 -2.0875089 -3.0403396 -403.53524 0 2041400 -403.53524 -403.53524 -1.4326732 -1.7196248 -0.89205064 -1.6863442 -403.53524 0 2041500 -403.53524 -403.53524 -0.00087935354 0.43818315 0.28391748 -0.72473869 -403.53524 0 2041600 -403.53524 -403.53524 -0.12899265 -0.231283 0.086842325 -0.24253727 -403.53524 0 2041700 -403.53524 -403.53524 -0.0058000836 -0.029522214 -0.025172987 0.03729495 -403.53524 0 2041726 -403.53524 -403.53524 0.0013663858 -0.019941127 -0.0044451073 0.028485392 -403.53524 0 Loop time of 11.6516 on 1 procs for 537 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 = -403.535187112 -403.53523815 -403.53523815 Force two-norm initial, final = 0.120637 3.25416e-05 Force max component initial, final = 0.112629 2.4385e-05 Final line search alpha, max atom move = 1 2.4385e-05 Iterations, force evaluations = 537 1074 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.407 | 10.407 | 10.407 | 0.0 | 89.32 Neigh | 0.13971 | 0.13971 | 0.13971 | 0.0 | 1.20 Comm | 0.48805 | 0.48805 | 0.48805 | 0.0 | 4.19 Output | 0.00029755 | 0.00029755 | 0.00029755 | 0.0 | 0.00 Modify | 0.0012634 | 0.0012634 | 0.0012634 | 0.0 | 0.01 Other | | 0.6156 | | | 5.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43282 ave 43282 max 43282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43282 Ave neighs/atom = 373.121 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 : 2041726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2041726 -403.5514 -403.5514 -20.441928 81.35992 3.5791153 -146.26482 -403.5514 0 2041800 -403.55148 -403.55148 -4.5229301 -3.5497955 -0.57471724 -9.4442776 -403.55148 0 2041900 -403.55148 -403.55148 0.61014377 -1.7879686 0.70989407 2.9085058 -403.55148 0 2042000 -403.55148 -403.55148 -0.017087222 1.8125482 -4.4813772 2.6175674 -403.55148 0 2042100 -403.55148 -403.55148 0.12231867 0.16356115 0.2528859 -0.049491057 -403.55148 0 2042200 -403.55148 -403.55148 0.15855659 0.12060708 -0.052211913 0.40727459 -403.55148 0 2042300 -403.55148 -403.55148 0.047578733 -0.0291742 -0.12554978 0.29746018 -403.55148 0 2042400 -403.55148 -403.55148 -0.044648944 -0.051821522 -0.062862127 -0.019263185 -403.55148 0 2042500 -403.55148 -403.55148 0.012685847 -0.0073325858 0.026749989 0.018640138 -403.55148 0 2042600 -403.55148 -403.55148 3.6741348e-05 3.4815984e-05 3.8719749e-05 3.6688311e-05 -403.55148 0 2042700 -403.55148 -403.55148 1.5609919e-05 2.7844877e-05 1.875976e-05 2.2511822e-07 -403.55148 0 2042800 -403.55148 -403.55148 -2.670312e-09 -8.8417448e-09 8.7402949e-10 -4.3220774e-11 -403.55148 0 2042900 -403.55148 -403.55148 -1.6292799e-08 1.1509318e-08 -2.2097088e-08 -3.8290629e-08 -403.55148 0 2043000 -403.55148 -403.55148 7.0025585e-09 4.6098128e-09 1.3446087e-08 2.9517757e-09 -403.55148 0 2043014 -403.55148 -403.55148 1.8775272e-08 2.5069956e-08 4.7940729e-10 3.0776454e-08 -403.55148 0 Loop time of 27.663 on 1 procs for 1288 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 = -403.551401978 -403.551482294 -403.551482294 Force two-norm initial, final = 0.150891 3.59053e-11 Force max component initial, final = 0.125215 2.63476e-11 Final line search alpha, max atom move = 1 2.63476e-11 Iterations, force evaluations = 1288 2576 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.992 | 24.992 | 24.992 | 0.0 | 90.34 Neigh | 0.18172 | 0.18172 | 0.18172 | 0.0 | 0.66 Comm | 0.77055 | 0.77055 | 0.77055 | 0.0 | 2.79 Output | 0.00061893 | 0.00061893 | 0.00061893 | 0.0 | 0.00 Modify | 0.023875 | 0.023875 | 0.023875 | 0.0 | 0.09 Other | | 1.694 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43276 ave 43276 max 43276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43276 Ave neighs/atom = 373.069 Neighbor list builds = 26 Dangerous builds = 14 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2043014 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2043014 -403.59436 -403.59436 -93.181451 159.437 11.051401 -450.03275 -403.59436 0 2043100 -403.59487 -403.59487 -13.640343 -24.463742 -34.960279 18.502992 -403.59487 0 2043200 -403.59487 -403.59487 0.39084602 3.2280888 -1.207198 -0.84835274 -403.59487 0 2043300 -403.59487 -403.59487 0.19560271 1.7966321 -1.5757124 0.36588844 -403.59487 0 2043400 -403.59487 -403.59487 -0.52522318 -1.4435423 -0.29329662 0.16116937 -403.59487 0 2043500 -403.59487 -403.59487 0.062909496 -0.16733587 0.080574701 0.27548966 -403.59487 0 2043600 -403.59487 -403.59487 -0.00094701439 -0.00091788098 -0.0009807665 -0.00094239567 -403.59487 0 2043700 -403.59487 -403.59487 -1.8144905e-06 -1.5128325e-06 -2.0403905e-06 -1.8902486e-06 -403.59487 0 2043800 -403.59487 -403.59487 3.761774e-09 8.5013727e-08 -3.4778254e-08 -3.8950151e-08 -403.59487 0 2043819 -403.59487 -403.59487 1.0219622e-08 6.1754437e-09 -1.1424634e-08 3.5908057e-08 -403.59487 0 Loop time of 17.6335 on 1 procs for 805 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 = -403.594363212 -403.594872928 -403.594872928 Force two-norm initial, final = 0.425283 3.53689e-11 Force max component initial, final = 0.385256 3.07404e-11 Final line search alpha, max atom move = 1 3.07404e-11 Iterations, force evaluations = 805 1610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.474 | 15.474 | 15.474 | 0.0 | 87.76 Neigh | 0.54032 | 0.54032 | 0.54032 | 0.0 | 3.06 Comm | 0.47366 | 0.47366 | 0.47366 | 0.0 | 2.69 Output | 0.020924 | 0.020924 | 0.020924 | 0.0 | 0.12 Modify | 0.0018852 | 0.0018852 | 0.0018852 | 0.0 | 0.01 Other | | 1.122 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43308 ave 43308 max 43308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43308 Ave neighs/atom = 373.345 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 : 2043819 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2043819 -403.66357 -403.66357 -151.51794 248.0689 23.087327 -725.71006 -403.66357 0 2043900 -403.66485 -403.66485 0.088198198 -2.822 28.383544 -25.296949 -403.66485 0 2044000 -403.66487 -403.66487 -0.55530193 0.7763983 -1.7834108 -0.65889335 -403.66487 0 2044100 -403.66487 -403.66487 -0.081517066 -0.011678208 -0.72054148 0.48766848 -403.66487 0 2044200 -403.66487 -403.66487 0.16600007 -0.072160794 0.18605826 0.38410276 -403.66487 0 2044300 -403.66487 -403.66487 0.13514906 0.012282734 0.16163789 0.23152654 -403.66487 0 2044400 -403.66487 -403.66487 0.049104946 0.0039279361 0.017353836 0.12603307 -403.66487 0 2044420 -403.66487 -403.66487 0.016966605 0.023220686 0.036271658 -0.0085925299 -403.66487 0 Loop time of 13.2948 on 1 procs for 601 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 = -403.663572534 -403.664872694 -403.664872694 Force two-norm initial, final = 0.682554 5.08073e-05 Force max component initial, final = 0.621194 3.10443e-05 Final line search alpha, max atom move = 1 3.10443e-05 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.788 | 11.788 | 11.788 | 0.0 | 88.67 Neigh | 0.47674 | 0.47674 | 0.47674 | 0.0 | 3.59 Comm | 0.27532 | 0.27532 | 0.27532 | 0.0 | 2.07 Output | 0.0002985 | 0.0002985 | 0.0002985 | 0.0 | 0.00 Modify | 0.0014267 | 0.0014267 | 0.0014267 | 0.0 | 0.01 Other | | 0.753 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7442 ave 7442 max 7442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43288 ave 43288 max 43288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43288 Ave neighs/atom = 373.172 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2044420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2044420 -403.75789 -403.75789 -193.48483 346.43163 39.418257 -966.30436 -403.75789 0 2044500 -403.76019 -403.76019 10.991047 19.652998 -7.3807395 20.700883 -403.76019 0 2044600 -403.76024 -403.76024 1.1749883 3.1846361 -3.3687408 3.7090696 -403.76024 0 2044700 -403.76024 -403.76024 3.1731785 2.1588425 3.4718002 3.8888927 -403.76024 0 2044800 -403.76024 -403.76024 -0.38797826 -0.5084394 -1.594875 0.93937957 -403.76024 0 2044900 -403.76024 -403.76024 0.44431008 0.98446423 -0.022262417 0.37072843 -403.76024 0 2045000 -403.76024 -403.76024 -0.029353513 0.35931898 -0.27482947 -0.17255005 -403.76024 0 2045100 -403.76024 -403.76024 -0.061472423 -0.05053317 -0.070760047 -0.06312405 -403.76024 0 2045200 -403.76024 -403.76024 0.00057544152 -0.0022613119 0.0020553378 0.0019322986 -403.76024 0 2045300 -403.76024 -403.76024 6.9410872e-05 0.00043993554 -0.00040542048 0.00017371755 -403.76024 0 2045400 -403.76024 -403.76024 -9.2546965e-07 -3.1033382e-06 -7.0575135e-07 1.0326806e-06 -403.76024 0 2045500 -403.76024 -403.76024 3.9638638e-08 2.0224236e-06 -5.8832279e-07 -1.3151849e-06 -403.76024 0 2045509 -403.76024 -403.76024 -4.6747615e-07 -5.6967408e-07 -1.0957075e-07 -7.2318363e-07 -403.76024 0 Loop time of 24.3099 on 1 procs for 1089 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 = -403.757885854 -403.760244617 -403.760244617 Force two-norm initial, final = 0.914084 8.00429e-10 Force max component initial, final = 0.827009 6.1898e-10 Final line search alpha, max atom move = 1 6.1898e-10 Iterations, force evaluations = 1089 2178 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.169 | 21.169 | 21.169 | 0.0 | 87.08 Neigh | 1.0358 | 1.0358 | 1.0358 | 0.0 | 4.26 Comm | 0.68478 | 0.68478 | 0.68478 | 0.0 | 2.82 Output | 0.00054049 | 0.00054049 | 0.00054049 | 0.0 | 0.00 Modify | 0.023049 | 0.023049 | 0.023049 | 0.0 | 0.09 Other | | 1.397 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7441 ave 7441 max 7441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43288 ave 43288 max 43288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43288 Ave neighs/atom = 373.172 Neighbor list builds = 114 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2045509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2045509 -403.87583 -403.87583 -240.64673 411.89908 64.865194 -1198.7045 -403.87583 0 2045600 -403.87943 -403.87943 15.048344 -28.619173 -1.7707846 75.53499 -403.87943 0 2045700 -403.8795 -403.8795 -2.6917742 2.9937159 -4.742214 -6.3268244 -403.8795 0 2045800 -403.8795 -403.8795 1.6891952 1.8442629 3.8201815 -0.59685885 -403.8795 0 2045900 -403.8795 -403.8795 -0.067128477 0.53531666 0.48677214 -1.2234742 -403.8795 0 2046000 -403.8795 -403.8795 -0.005193341 -0.0061753743 0.001144583 -0.010549232 -403.8795 0 2046100 -403.8795 -403.8795 -0.028680066 -0.12140919 -0.1030395 0.13840849 -403.8795 0 2046200 -403.8795 -403.8795 0.010022631 0.011157211 0.015117854 0.0037928268 -403.8795 0 2046288 -403.8795 -403.8795 5.2632871e-08 -2.4515212e-06 2.449257e-06 1.6016278e-07 -403.8795 0 Loop time of 17.7284 on 1 procs for 779 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 = -403.875829763 -403.879502881 -403.879502881 Force two-norm initial, final = 1.12924 3.7668e-09 Force max component initial, final = 1.02571 2.09686e-09 Final line search alpha, max atom move = 1 2.09686e-09 Iterations, force evaluations = 779 1558 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.894 | 14.894 | 14.894 | 0.0 | 84.01 Neigh | 1.0874 | 1.0874 | 1.0874 | 0.0 | 6.13 Comm | 0.34374 | 0.34374 | 0.34374 | 0.0 | 1.94 Output | 0.00031996 | 0.00031996 | 0.00031996 | 0.0 | 0.00 Modify | 0.022493 | 0.022493 | 0.022493 | 0.0 | 0.13 Other | | 1.381 | | | 7.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7421 ave 7421 max 7421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43252 ave 43252 max 43252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43252 Ave neighs/atom = 372.862 Neighbor list builds = 124 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2046288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2046288 -404.01536 -404.01536 -279.57949 453.41104 91.605324 -1383.7548 -404.01536 0 2046300 -404.01937 -404.01937 -16.171771 -10.632655 134.86822 -172.75087 -404.01937 0 2046400 -404.02029 -404.02029 7.138664 -34.769134 3.9366396 52.248486 -404.02029 0 2046500 -404.02041 -404.02041 -8.3723764 -20.998915 -3.2407226 -0.87749114 -404.02041 0 2046600 -404.02042 -404.02042 1.3273119 4.8687392 1.8050995 -2.6919029 -404.02042 0 2046700 -404.02042 -404.02042 1.9166475 -1.0740897 -3.5752488 10.399281 -404.02042 0 2046800 -404.02042 -404.02042 0.87911096 -2.5151029 2.5004429 2.6519929 -404.02042 0 2046900 -404.02042 -404.02042 0.16765045 0.19581605 0.23618169 0.070953597 -404.02042 0 2047000 -404.02042 -404.02042 -0.003554523 0.015312249 -0.0056548055 -0.020321012 -404.02042 0 2047100 -404.02042 -404.02042 0.00019917724 -0.00079235691 0.00075546173 0.00063442688 -404.02042 0 2047200 -404.02042 -404.02042 -3.9701939e-06 5.35709e-06 8.636492e-06 -2.5904164e-05 -404.02042 0 2047300 -404.02042 -404.02042 2.1830413e-07 3.9451843e-09 -4.1592139e-06 4.8101812e-06 -404.02042 0 2047347 -404.02042 -404.02042 3.5809804e-08 1.1024761e-08 4.426301e-08 5.2141641e-08 -404.02042 0 Loop time of 24.2512 on 1 procs for 1059 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 = -404.015363699 -404.020422179 -404.020422179 Force two-norm initial, final = 1.29969 6.1484e-11 Force max component initial, final = 1.18376 4.46112e-11 Final line search alpha, max atom move = 1 4.46112e-11 Iterations, force evaluations = 1059 2118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.608 | 20.608 | 20.608 | 0.0 | 84.98 Neigh | 1.4741 | 1.4741 | 1.4741 | 0.0 | 6.08 Comm | 0.74062 | 0.74062 | 0.74062 | 0.0 | 3.05 Output | 0.00054026 | 0.00054026 | 0.00054026 | 0.0 | 0.00 Modify | 0.0024786 | 0.0024786 | 0.0024786 | 0.0 | 0.01 Other | | 1.425 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7412 ave 7412 max 7412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43244 ave 43244 max 43244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43244 Ave neighs/atom = 372.793 Neighbor list builds = 178 Dangerous builds = 108 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2047347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2047347 -404.17339 -404.17339 -311.68655 474.38003 120.38155 -1529.8212 -404.17339 0 2047400 -404.17936 -404.17936 69.986562 49.453456 77.855561 82.650669 -404.17936 0 2047500 -404.17972 -404.17972 -3.9513536 -1.2080944 -54.874214 44.228248 -404.17972 0 2047600 -404.17977 -404.17977 0.82397252 2.7200959 4.2239866 -4.472165 -404.17977 0 2047700 -404.17977 -404.17977 -2.1505109 0.24873147 -6.4688596 -0.23140467 -404.17977 0 2047800 -404.17977 -404.17977 0.72749214 0.71145925 1.5868457 -0.11582853 -404.17977 0 2047900 -404.17977 -404.17977 -0.09677817 0.37988471 0.31987583 -0.99009505 -404.17977 0 2048000 -404.17977 -404.17977 -0.051128328 -0.027767872 -0.053773213 -0.071843901 -404.17977 0 2048100 -404.17977 -404.17977 -0.01538938 -0.019585216 -0.014951215 -0.011631711 -404.17977 0 2048200 -404.17977 -404.17977 0.015851933 0.010317528 0.018606634 0.018631638 -404.17977 0 2048300 -404.17977 -404.17977 0.0013018291 0.010183379 0.012441119 -0.018719011 -404.17977 0 2048400 -404.17977 -404.17977 1.7194658e-07 8.0229983e-07 7.9910494e-07 -1.085565e-06 -404.17977 0 Loop time of 22.9082 on 1 procs for 1053 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.173393549 -404.179770473 -404.179770473 Force two-norm initial, final = 1.43223 4.77123e-09 Force max component initial, final = 1.30835 1.09783e-09 Final line search alpha, max atom move = 1 1.09783e-09 Iterations, force evaluations = 1053 2106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.349 | 19.349 | 19.349 | 0.0 | 84.46 Neigh | 1.5119 | 1.5119 | 1.5119 | 0.0 | 6.60 Comm | 0.66568 | 0.66568 | 0.66568 | 0.0 | 2.91 Output | 0.0005002 | 0.0005002 | 0.0005002 | 0.0 | 0.00 Modify | 0.002404 | 0.002404 | 0.002404 | 0.0 | 0.01 Other | | 1.378 | | | 6.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7412 ave 7412 max 7412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43240 ave 43240 max 43240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43240 Ave neighs/atom = 372.759 Neighbor list builds = 194 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 : 2048400 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2048400 -404.3454 -404.3454 -334.2257 463.81413 160.15249 -1626.6437 -404.3454 0 2048500 -404.35268 -404.35268 -48.447101 -13.377129 -48.070151 -83.894024 -404.35268 0 2048600 -404.35283 -404.35283 2.77168 -0.71302538 -8.7500242 17.77809 -404.35283 0 2048700 -404.35284 -404.35284 4.4904314 5.8305632 4.6056202 3.0351108 -404.35284 0 2048800 -404.35285 -404.35285 -0.78361015 -0.81979614 -0.69235426 -0.83868005 -404.35285 0 2048900 -404.35285 -404.35285 -0.36795636 -0.3143366 -0.12950796 -0.66002453 -404.35285 0 2049000 -404.35285 -404.35285 0.091024813 0.0017650657 -0.22997814 0.50128752 -404.35285 0 2049100 -404.35285 -404.35285 0.012774352 0.02093612 -0.0036883991 0.021075335 -404.35285 0 2049200 -404.35285 -404.35285 0.012492928 0.027193149 -0.0043397396 0.014625376 -404.35285 0 2049300 -404.35285 -404.35285 9.1582208e-05 -0.00021708065 -1.2604388e-05 0.00050443166 -404.35285 0 2049400 -404.35285 -404.35285 1.6807674e-05 2.9613769e-06 -3.2647567e-06 5.0726401e-05 -404.35285 0 2049500 -404.35285 -404.35285 -7.1051292e-09 5.0379627e-09 -3.412487e-08 7.7715193e-09 -404.35285 0 2049590 -404.35285 -404.35285 -4.4966393e-10 -1.5940892e-09 -8.2322402e-10 1.0683214e-09 -404.35285 0 Loop time of 26.0825 on 1 procs for 1190 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.345402095 -404.352845414 -404.352845414 Force two-norm initial, final = 1.51668 3.98056e-12 Force max component initial, final = 1.39071 1.36211e-12 Final line search alpha, max atom move = 1 1.36211e-12 Iterations, force evaluations = 1190 2380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.238 | 21.238 | 21.238 | 0.0 | 81.42 Neigh | 2.1425 | 2.1425 | 2.1425 | 0.0 | 8.21 Comm | 0.75755 | 0.75755 | 0.75755 | 0.0 | 2.90 Output | 0.00052142 | 0.00052142 | 0.00052142 | 0.0 | 0.00 Modify | 0.023013 | 0.023013 | 0.023013 | 0.0 | 0.09 Other | | 1.921 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7403 ave 7403 max 7403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43252 ave 43252 max 43252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43252 Ave neighs/atom = 372.862 Neighbor list builds = 252 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 : 2049590 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2049590 -404.52529 -404.52529 -329.12888 458.78345 209.37285 -1655.5429 -404.52529 0 2049600 -404.53121 -404.53121 36.584248 691.40963 -420.53022 -161.12667 -404.53121 0 2049700 -404.53317 -404.53317 -91.826306 -86.624369 -103.57201 -85.282537 -404.53317 0 2049800 -404.53329 -404.53329 -7.084052 -24.139757 -4.727946 7.6155471 -404.53329 0 2049900 -404.5333 -404.5333 3.2228878 8.5112281 2.6351913 -1.4777559 -404.5333 0 2050000 -404.5333 -404.5333 0.3299618 0.43652376 1.5245209 -0.97115921 -404.5333 0 2050100 -404.5333 -404.5333 0.34847879 0.17778688 0.75206748 0.115582 -404.5333 0 2050200 -404.5333 -404.5333 -0.25727275 -0.072016718 0.12536405 -0.82516558 -404.5333 0 2050300 -404.5333 -404.5333 -0.070521821 0.23637313 -0.31811833 -0.12982026 -404.5333 0 2050400 -404.5333 -404.5333 -0.16171385 -0.49412988 -0.12825513 0.13724347 -404.5333 0 2050500 -404.5333 -404.5333 -0.50238067 -0.18225846 -0.17004221 -1.1548413 -404.5333 0 2050600 -404.5333 -404.5333 0.15338628 0.03266553 0.023989149 0.40350416 -404.5333 0 2050700 -404.5333 -404.5333 -0.00096685758 -0.067654969 0.013169268 0.051585129 -404.5333 0 2050800 -404.5333 -404.5333 -0.00030717764 -0.00053028746 -0.0046213968 0.0042301514 -404.5333 0 2050900 -404.5333 -404.5333 -0.0011422653 -0.0010609397 -0.0008087847 -0.0015570714 -404.5333 0 2051000 -404.5333 -404.5333 2.2008649e-06 -9.9626873e-05 2.0720563e-05 8.5508904e-05 -404.5333 0 2051100 -404.5333 -404.5333 7.462926e-09 4.4409053e-08 -3.6637548e-08 1.4617273e-08 -404.5333 0 2051106 -404.5333 -404.5333 -9.07912e-09 -2.9450451e-08 2.2861878e-08 -2.0648787e-08 -404.5333 0 Loop time of 31.6769 on 1 procs for 1516 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.525286387 -404.533303432 -404.533303432 Force two-norm initial, final = 1.54624 3.75388e-11 Force max component initial, final = 1.41495 2.51557e-11 Final line search alpha, max atom move = 1 2.51557e-11 Iterations, force evaluations = 1516 3032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.771 | 27.771 | 27.771 | 0.0 | 87.67 Neigh | 1.1292 | 1.1292 | 1.1292 | 0.0 | 3.56 Comm | 0.74052 | 0.74052 | 0.74052 | 0.0 | 2.34 Output | 0.00083041 | 0.00083041 | 0.00083041 | 0.0 | 0.00 Modify | 0.044298 | 0.044298 | 0.044298 | 0.0 | 0.14 Other | | 1.991 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7403 ave 7403 max 7403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43332 ave 43332 max 43332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43332 Ave neighs/atom = 373.552 Neighbor list builds = 140 Dangerous builds = 82 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2051106 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2051106 -404.70549 -404.70549 -325.5539 383.10084 265.51757 -1625.2801 -404.70549 0 2051200 -404.71338 -404.71338 1.4629588 7.5091262 19.129648 -22.249898 -404.71338 0 2051300 -404.71345 -404.71345 4.3052184 3.9829678 12.448155 -3.515467 -404.71345 0 2051400 -404.71345 -404.71345 -0.82937591 -1.0979625 -3.7299871 2.3398218 -404.71345 0 2051500 -404.71345 -404.71345 -0.77911884 -2.9347308 -3.0878562 3.6852306 -404.71345 0 2051600 -404.71345 -404.71345 0.38250959 0.63548387 0.26805506 0.24398984 -404.71345 0 2051700 -404.71345 -404.71345 -0.020753291 -0.41772069 0.20594466 0.14951616 -404.71345 0 2051800 -404.71345 -404.71345 -0.013182184 -0.081672257 0.037897265 0.0042284403 -404.71345 0 2051900 -404.71345 -404.71345 0.0018188313 0.010880147 -0.0058041982 0.00038054525 -404.71345 0 2051971 -404.71345 -404.71345 0.0060433302 0.0086200322 0.0067592957 0.0027506628 -404.71345 0 Loop time of 18.4631 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 = -404.705486266 -404.713453093 -404.713453093 Force two-norm initial, final = 1.51218 9.92325e-06 Force max component initial, final = 1.38861 7.36095e-06 Final line search alpha, max atom move = 1 7.36095e-06 Iterations, force evaluations = 865 1730 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.973 | 15.973 | 15.973 | 0.0 | 86.51 Neigh | 1.0366 | 1.0366 | 1.0366 | 0.0 | 5.61 Comm | 0.51358 | 0.51358 | 0.51358 | 0.0 | 2.78 Output | 0.00038886 | 0.00038886 | 0.00038886 | 0.0 | 0.00 Modify | 0.001951 | 0.001951 | 0.001951 | 0.0 | 0.01 Other | | 0.9374 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7394 ave 7394 max 7394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43368 ave 43368 max 43368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43368 Ave neighs/atom = 373.862 Neighbor list builds = 126 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 : 2051971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2051971 -404.87711 -404.87711 -318.86157 261.3519 326.33614 -1544.2727 -404.87711 0 2052000 -404.88381 -404.88381 97.058079 250.94491 -66.056746 106.28608 -404.88381 0 2052100 -404.88432 -404.88432 -14.828291 -14.408364 -24.589099 -5.487409 -404.88432 0 2052200 -404.88433 -404.88433 -2.4386257 -6.7501144 -1.5776171 1.0118543 -404.88433 0 2052300 -404.88433 -404.88433 0.037512395 3.2337244 -3.6199201 0.49873283 -404.88433 0 2052400 -404.88433 -404.88433 1.7510688 3.0056075 1.4899781 0.75762078 -404.88433 0 2052500 -404.88433 -404.88433 0.44634947 0.67874213 0.15540194 0.50490435 -404.88433 0 2052600 -404.88433 -404.88433 0.059795924 0.024853356 0.07662384 0.077910576 -404.88433 0 2052700 -404.88433 -404.88433 0.05292625 0.0417617 0.10046863 0.016548416 -404.88433 0 2052800 -404.88433 -404.88433 0.0075828037 0.0021642111 0.0076299983 0.012954202 -404.88433 0 2052900 -404.88433 -404.88433 0.00061407385 0.00059409144 0.0010158787 0.0002322514 -404.88433 0 2053000 -404.88433 -404.88433 1.7018627e-05 6.9408116e-06 1.6915678e-05 2.7199393e-05 -404.88433 0 2053084 -404.88433 -404.88433 4.0086923e-08 2.3959125e-07 -1.989463e-07 7.9615822e-08 -404.88433 0 Loop time of 23.0183 on 1 procs for 1113 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.87711027 -404.884329652 -404.884329652 Force two-norm initial, final = 1.43033 3.19707e-10 Force max component initial, final = 1.31901 2.04547e-10 Final line search alpha, max atom move = 1 2.04547e-10 Iterations, force evaluations = 1113 2226 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.066 | 20.066 | 20.066 | 0.0 | 87.17 Neigh | 0.71088 | 0.71088 | 0.71088 | 0.0 | 3.09 Comm | 0.74051 | 0.74051 | 0.74051 | 0.0 | 3.22 Output | 0.00056458 | 0.00056458 | 0.00056458 | 0.0 | 0.00 Modify | 0.039234 | 0.039234 | 0.039234 | 0.0 | 0.17 Other | | 1.461 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7386 ave 7386 max 7386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43392 ave 43392 max 43392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43392 Ave neighs/atom = 374.069 Neighbor list builds = 80 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2053084 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2053084 -405.03045 -405.03045 -286.40041 92.668064 395.86627 -1347.7356 -405.03045 0 2053100 -405.03509 -405.03509 -235.60883 -199.15103 -433.44764 -74.227835 -405.03509 0 2053200 -405.03612 -405.03612 6.1516477 -2.7882713 54.392442 -33.149227 -405.03612 0 2053300 -405.03615 -405.03615 -4.7998077 -8.5099746 -5.3113482 -0.57810021 -405.03615 0 2053400 -405.03615 -405.03615 1.0949461 1.7342258 2.3342302 -0.78361765 -405.03615 0 2053500 -405.03615 -405.03615 2.4722121 2.6022018 4.3346719 0.47976266 -405.03615 0 2053600 -405.03615 -405.03615 -0.32078465 -0.23406139 -0.20855826 -0.51973431 -405.03615 0 2053700 -405.03615 -405.03615 -0.029835548 -0.037132744 -0.038613704 -0.013760196 -405.03615 0 2053800 -405.03615 -405.03615 0.0060155109 0.0058038038 0.0050068293 0.0072358996 -405.03615 0 2053900 -405.03615 -405.03615 1.1810182e-05 1.2748813e-06 1.2735656e-05 2.1420008e-05 -405.03615 0 2054000 -405.03615 -405.03615 -3.0583486e-08 2.1728372e-07 -1.965759e-08 -2.8937658e-07 -405.03615 0 2054088 -405.03615 -405.03615 -7.3222463e-09 -2.9463326e-08 -3.7774534e-09 1.1274041e-08 -405.03615 0 Loop time of 20.9772 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 = -405.030449114 -405.036148741 -405.036148741 Force two-norm initial, final = 1.25916 2.72406e-11 Force max component initial, final = 1.15082 2.51499e-11 Final line search alpha, max atom move = 1 2.51499e-11 Iterations, force evaluations = 1004 2008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.359 | 18.359 | 18.359 | 0.0 | 87.52 Neigh | 0.74732 | 0.74732 | 0.74732 | 0.0 | 3.56 Comm | 0.62286 | 0.62286 | 0.62286 | 0.0 | 2.97 Output | 0.00047421 | 0.00047421 | 0.00047421 | 0.0 | 0.00 Modify | 0.0022581 | 0.0022581 | 0.0022581 | 0.0 | 0.01 Other | | 1.245 | | | 5.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7397 ave 7397 max 7397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43380 ave 43380 max 43380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43380 Ave neighs/atom = 373.966 Neighbor list builds = 94 Dangerous builds = 55 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2054088 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2054088 -405.156 -405.156 -238.45616 -89.578469 454.09927 -1079.8893 -405.156 0 2054100 -405.1587 -405.1587 -103.55047 -42.954844 -253.08492 -14.611652 -405.1587 0 2054200 -405.15978 -405.15978 4.361398 -24.309678 -0.16622301 37.560095 -405.15978 0 2054300 -405.15983 -405.15983 4.0334895 18.426564 -2.862509 -3.4635867 -405.15983 0 2054400 -405.15983 -405.15983 1.1860364 2.0129123 2.5958344 -1.0506375 -405.15983 0 2054500 -405.15983 -405.15983 0.059235547 -0.11779404 0.24718316 0.048317523 -405.15983 0 2054600 -405.15983 -405.15983 0.05633123 0.045889004 -0.029497936 0.15260262 -405.15983 0 2054634 -405.15983 -405.15983 0.031539308 0.025033963 -0.010470289 0.080054251 -405.15983 0 Loop time of 12.0708 on 1 procs for 546 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.156000066 -405.159830118 -405.159830118 Force two-norm initial, final = 1.04862 9.25096e-05 Force max component initial, final = 0.92189 6.83551e-05 Final line search alpha, max atom move = 1 6.83551e-05 Iterations, force evaluations = 546 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9308 | 9.9308 | 9.9308 | 0.0 | 82.27 Neigh | 0.9691 | 0.9691 | 0.9691 | 0.0 | 8.03 Comm | 0.35183 | 0.35183 | 0.35183 | 0.0 | 2.91 Output | 0.00031495 | 0.00031495 | 0.00031495 | 0.0 | 0.00 Modify | 0.001236 | 0.001236 | 0.001236 | 0.0 | 0.01 Other | | 0.8176 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7388 ave 7388 max 7388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43376 ave 43376 max 43376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43376 Ave neighs/atom = 373.931 Neighbor list builds = 122 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2054634 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2054634 -405.2463 -405.2463 -156.10966 -260.50826 527.04663 -734.86736 -405.2463 0 2054700 -405.24824 -405.24824 17.915569 11.336869 -64.026184 106.43602 -405.24824 0 2054800 -405.24831 -405.24831 5.725643 6.6915865 0.46331855 10.022024 -405.24831 0 2054900 -405.24831 -405.24831 2.1230253 3.6996402 -1.6500114 4.3194471 -405.24831 0 2055000 -405.24831 -405.24831 0.028376237 0.39092032 -0.74151989 0.43572828 -405.24831 0 2055100 -405.24831 -405.24831 -0.013532826 -0.014632278 0.014203512 -0.040169713 -405.24831 0 2055200 -405.24831 -405.24831 -0.0037787531 -0.015427282 0.013591617 -0.0095005949 -405.24831 0 2055212 -405.24831 -405.24831 0.025597675 0.03612411 0.031072943 0.009595973 -405.24831 0 Loop time of 12.6811 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 = -405.246304956 -405.248312011 -405.248312011 Force two-norm initial, final = 0.832722 4.3163e-05 Force max component initial, final = 0.627225 3.0832e-05 Final line search alpha, max atom move = 1 3.0832e-05 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.492 | 10.492 | 10.492 | 0.0 | 82.74 Neigh | 1.13 | 1.13 | 1.13 | 0.0 | 8.91 Comm | 0.25708 | 0.25708 | 0.25708 | 0.0 | 2.03 Output | 0.020743 | 0.020743 | 0.020743 | 0.0 | 0.16 Modify | 0.0013216 | 0.0013216 | 0.0013216 | 0.0 | 0.01 Other | | 0.7795 | | | 6.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7388 ave 7388 max 7388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43396 ave 43396 max 43396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43396 Ave neighs/atom = 374.103 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 : 2055212 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2055212 -405.29779 -405.29779 -92.581741 -443.93564 569.51771 -403.32729 -405.29779 0 2055300 -405.29854 -405.29854 -16.40074 -27.831166 -12.140947 -9.2301055 -405.29854 0 2055400 -405.29856 -405.29856 5.0783209 2.8302715 0.11352306 12.291168 -405.29856 0 2055500 -405.29856 -405.29856 -3.3535572 -2.6855005 -3.0640375 -4.3111337 -405.29856 0 2055600 -405.29856 -405.29856 1.826504 1.450541 2.1269598 1.902011 -405.29856 0 2055700 -405.29856 -405.29856 0.27341051 0.711665 -0.58170273 0.69026927 -405.29856 0 2055800 -405.29856 -405.29856 -0.082141305 -0.03176665 -0.071686178 -0.14297109 -405.29856 0 2055900 -405.29856 -405.29856 -0.0049079558 -0.0054394022 -0.0061503588 -0.0031341065 -405.29856 0 2056000 -405.29856 -405.29856 5.3245515e-06 3.8577022e-06 7.9967709e-06 4.1191816e-06 -405.29856 0 2056098 -405.29856 -405.29856 -3.0240202e-09 6.3352105e-09 8.3234309e-09 -2.3730702e-08 -405.29856 0 Loop time of 19.0117 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 = -405.29779159 -405.298561327 -405.298561327 Force two-norm initial, final = 0.717223 2.82956e-11 Force max component initial, final = 0.486031 2.02536e-11 Final line search alpha, max atom move = 1 2.02536e-11 Iterations, force evaluations = 886 1772 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.109 | 16.109 | 16.109 | 0.0 | 84.73 Neigh | 1.2131 | 1.2131 | 1.2131 | 0.0 | 6.38 Comm | 0.5205 | 0.5205 | 0.5205 | 0.0 | 2.74 Output | 0.00038242 | 0.00038242 | 0.00038242 | 0.0 | 0.00 Modify | 0.022573 | 0.022573 | 0.022573 | 0.0 | 0.12 Other | | 1.146 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7207 ave 7207 max 7207 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43586 ave 43586 max 43586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43586 Ave neighs/atom = 375.741 Neighbor list builds = 138 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 : 2056098 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2056098 -405.31192 -405.31192 -16.047552 -558.2823 620.52748 -110.38785 -405.31192 0 2056100 -405.31216 -405.31216 -49.110294 -92.997067 16.426875 -70.76069 -405.31216 0 2056200 -405.31221 -405.31221 0.53371579 -1.8396058 -1.2546499 4.695403 -405.31221 0 2056300 -405.31221 -405.31221 0.81549099 0.22060234 1.6087602 0.61711044 -405.31221 0 2056400 -405.31221 -405.31221 0.20595035 0.36621138 -0.16549866 0.41713831 -405.31221 0 2056500 -405.31221 -405.31221 0.098955964 0.13940865 -0.01908029 0.17653953 -405.31221 0 2056582 -405.31221 -405.31221 0.0037928954 -0.0024590645 0.03558781 -0.021750059 -405.31221 0 Loop time of 9.83916 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 = -405.311918256 -405.312211424 -405.312211424 Force two-norm initial, final = 0.719629 4.91167e-05 Force max component initial, final = 0.529522 3.03566e-05 Final line search alpha, max atom move = 1 3.03566e-05 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7479 | 8.7479 | 8.7479 | 0.0 | 88.91 Neigh | 0.15008 | 0.15008 | 0.15008 | 0.0 | 1.53 Comm | 0.19779 | 0.19779 | 0.19779 | 0.0 | 2.01 Output | 0.00024295 | 0.00024295 | 0.00024295 | 0.0 | 0.00 Modify | 0.021501 | 0.021501 | 0.021501 | 0.0 | 0.22 Other | | 0.7216 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7397 ave 7397 max 7397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43387 ave 43387 max 43387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43387 Ave neighs/atom = 374.026 Neighbor list builds = 20 Dangerous builds = 11 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2056582 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2056582 -405.29457 -405.29457 47.60795 -645.77973 626.79566 161.80792 -405.29457 0 2056600 -405.29484 -405.29484 3.7520432 13.376229 -3.3021663 1.1820673 -405.29484 0 2056700 -405.29485 -405.29485 -0.29240323 4.3823622 0.16415234 -5.4237242 -405.29485 0 2056800 -405.29485 -405.29485 -0.54660753 -1.4624712 0.48423741 -0.66158876 -405.29485 0 2056900 -405.29485 -405.29485 -0.8910921 -1.5707168 -0.54733178 -0.55522778 -405.29485 0 2057000 -405.29485 -405.29485 0.2417185 0.18646913 0.29130553 0.24738084 -405.29485 0 2057100 -405.29485 -405.29485 0.22195644 0.26938985 0.23472019 0.16175929 -405.29485 0 2057200 -405.29485 -405.29485 0.086236837 0.12387345 0.13405783 0.00077923104 -405.29485 0 2057300 -405.29485 -405.29485 0.16507354 0.23544235 0.074197107 0.18558116 -405.29485 0 2057400 -405.29485 -405.29485 0.023219559 0.0039351267 0.026412105 0.039311446 -405.29485 0 2057500 -405.29485 -405.29485 0.023260995 0.022736518 0.024167942 0.022878524 -405.29485 0 2057600 -405.29485 -405.29485 0.072449165 0.071598001 0.030130395 0.1156191 -405.29485 0 2057700 -405.29485 -405.29485 0.00014869266 0.00064882366 -0.00011994792 -8.279776e-05 -405.29485 0 2057800 -405.29485 -405.29485 1.4411485e-06 -4.8444834e-06 -6.7507703e-06 1.5918699e-05 -405.29485 0 2057900 -405.29485 -405.29485 5.1902216e-08 1.4713094e-07 3.4361111e-08 -2.5785399e-08 -405.29485 0 2057972 -405.29485 -405.29485 -1.6454194e-08 -1.8234694e-08 -4.2785742e-09 -2.6849315e-08 -405.29485 0 Loop time of 27.8438 on 1 procs for 1390 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.294567755 -405.294854054 -405.294854054 Force two-norm initial, final = 0.781937 3.11824e-11 Force max component initial, final = 0.551127 2.29135e-11 Final line search alpha, max atom move = 1 2.29135e-11 Iterations, force evaluations = 1390 2780 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.273 | 25.273 | 25.273 | 0.0 | 90.77 Neigh | 0.10993 | 0.10993 | 0.10993 | 0.0 | 0.39 Comm | 0.56557 | 0.56557 | 0.56557 | 0.0 | 2.03 Output | 0.017087 | 0.017087 | 0.017087 | 0.0 | 0.06 Modify | 0.0031154 | 0.0031154 | 0.0031154 | 0.0 | 0.01 Other | | 1.875 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7397 ave 7397 max 7397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43370 ave 43370 max 43370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43370 Ave neighs/atom = 373.879 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 : 2057972 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2057972 -405.25382 -405.25382 64.10954 -733.20696 603.05078 322.4848 -405.25382 0 2058000 -405.25439 -405.25439 7.6827165 -6.0590918 25.117948 3.9892929 -405.25439 0 2058100 -405.25443 -405.25443 -7.1652488 -7.7271328 -8.9624934 -4.8061202 -405.25443 0 2058200 -405.25443 -405.25443 1.3712416 0.10044396 2.7055351 1.3077457 -405.25443 0 2058300 -405.25443 -405.25443 0.52779246 0.46994103 0.20262701 0.91080935 -405.25443 0 2058400 -405.25443 -405.25443 0.12645684 -0.013315571 0.18691411 0.20577199 -405.25443 0 2058500 -405.25443 -405.25443 0.034592916 0.0084818654 0.017471163 0.077825719 -405.25443 0 2058600 -405.25443 -405.25443 0.012443737 0.012392427 0.019818621 0.0051201639 -405.25443 0 2058700 -405.25443 -405.25443 -1.2640504e-07 1.158578e-05 -1.2108123e-05 1.4312744e-07 -405.25443 0 2058800 -405.25443 -405.25443 1.3150562e-08 1.3600559e-08 -7.8534877e-09 3.3704613e-08 -405.25443 0 2058816 -405.25443 -405.25443 -1.8070333e-09 -4.6045727e-09 -1.9116712e-09 1.095144e-09 -405.25443 0 Loop time of 17.2441 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 = -405.253823369 -405.254431115 -405.254431115 Force two-norm initial, final = 0.861933 8.15362e-12 Force max component initial, final = 0.625761 3.93158e-12 Final line search alpha, max atom move = 1 3.93158e-12 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.367 | 15.367 | 15.367 | 0.0 | 89.11 Neigh | 0.39779 | 0.39779 | 0.39779 | 0.0 | 2.31 Comm | 0.40604 | 0.40604 | 0.40604 | 0.0 | 2.35 Output | 0.00048137 | 0.00048137 | 0.00048137 | 0.0 | 0.00 Modify | 0.0019305 | 0.0019305 | 0.0019305 | 0.0 | 0.01 Other | | 1.071 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7424 ave 7424 max 7424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43382 ave 43382 max 43382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43382 Ave neighs/atom = 373.983 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2058816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2058816 -405.2878 -405.2878 -64.90652 5.3210111 94.608658 -294.64923 -405.2878 0 2058900 -405.28808 -405.28808 -2.5941549 -1.5397909 -16.346573 10.103899 -405.28808 0 2059000 -405.28809 -405.28809 -0.6429035 -3.8916546 -0.50810903 2.4710531 -405.28809 0 2059100 -405.28809 -405.28809 -0.273206 -0.33661924 1.5232758 -2.0062745 -405.28809 0 2059200 -405.28809 -405.28809 0.38296766 0.65764266 0.36270074 0.1285596 -405.28809 0 2059300 -405.28809 -405.28809 0.25428716 0.20385898 0.26642888 0.29257361 -405.28809 0 2059400 -405.28809 -405.28809 0.034189307 0.10567254 -0.095482425 0.092377808 -405.28809 0 2059500 -405.28809 -405.28809 0.0037923715 0.02239857 0.01041525 -0.021436705 -405.28809 0 2059600 -405.28809 -405.28809 -0.00022238583 -0.00040796321 -0.00011814584 -0.00014104846 -405.28809 0 2059700 -405.28809 -405.28809 -1.1723106e-06 -7.587671e-06 1.0557299e-05 -6.4865601e-06 -405.28809 0 2059800 -405.28809 -405.28809 1.8262004e-08 6.1130472e-09 2.9457007e-08 1.9215958e-08 -405.28809 0 2059893 -405.28809 -405.28809 -3.5976825e-09 -6.1314558e-09 -1.7453525e-09 -2.9162393e-09 -405.28809 0 Loop time of 22.1285 on 1 procs for 1077 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.287800581 -405.288089436 -405.288089436 Force two-norm initial, final = 0.277422 7.73782e-12 Force max component initial, final = 0.251484 5.233e-12 Final line search alpha, max atom move = 1 5.233e-12 Iterations, force evaluations = 1077 2154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.498 | 19.498 | 19.498 | 0.0 | 88.11 Neigh | 0.61674 | 0.61674 | 0.61674 | 0.0 | 2.79 Comm | 0.56312 | 0.56312 | 0.56312 | 0.0 | 2.54 Output | 0.00047755 | 0.00047755 | 0.00047755 | 0.0 | 0.00 Modify | 0.0023925 | 0.0023925 | 0.0023925 | 0.0 | 0.01 Other | | 1.448 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7424 ave 7424 max 7424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 Neighbor list builds = 70 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2059893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2059893 -405.23683 -405.23683 75.029437 -740.20203 561.01004 404.2803 -405.23683 0 2059900 -405.23741 -405.23741 7.7142834 25.211298 -34.649225 32.580777 -405.23741 0 2060000 -405.23762 -405.23762 9.9402748 7.1538044 -1.331197 23.998217 -405.23762 0 2060100 -405.23762 -405.23762 -1.412917 3.2917081 -0.49396855 -7.0364907 -405.23762 0 2060200 -405.23762 -405.23762 -0.3470446 -0.69578544 0.50793964 -0.85328799 -405.23762 0 2060300 -405.23762 -405.23762 0.11855188 0.093815043 0.12872775 0.13311285 -405.23762 0 2060400 -405.23762 -405.23762 0.0058016385 -0.050434244 0.035834744 0.032004416 -405.23762 0 2060500 -405.23762 -405.23762 0.040815105 0.12699831 0.062593783 -0.067146782 -405.23762 0 2060600 -405.23762 -405.23762 -0.01885279 -0.021815706 -0.016018812 -0.018723853 -405.23762 0 2060700 -405.23762 -405.23762 -0.0043695858 -0.0062246087 -0.0087379983 0.0018538495 -405.23762 0 2060800 -405.23762 -405.23762 -3.1428541e-05 -3.703228e-05 -2.6290461e-05 -3.0962882e-05 -405.23762 0 2060900 -405.23762 -405.23762 -2.1937935e-07 -1.3257347e-07 7.8518226e-08 -6.040828e-07 -405.23762 0 2061000 -405.23762 -405.23762 -6.7312755e-09 -4.1130722e-09 2.4887415e-09 -1.8569496e-08 -405.23762 0 2061017 -405.23762 -405.23762 -2.4281268e-09 -6.4314984e-09 -2.1646221e-09 1.3117401e-09 -405.23762 0 Loop time of 23.8762 on 1 procs for 1124 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 = -405.23682664 -405.237623676 -405.237623676 Force two-norm initial, final = 0.873783 1.05213e-11 Force max component initial, final = 0.631736 5.49152e-12 Final line search alpha, max atom move = 1 5.49152e-12 Iterations, force evaluations = 1124 2248 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.242 | 21.242 | 21.242 | 0.0 | 88.97 Neigh | 0.57806 | 0.57806 | 0.57806 | 0.0 | 2.42 Comm | 0.4951 | 0.4951 | 0.4951 | 0.0 | 2.07 Output | 0.00058293 | 0.00058293 | 0.00058293 | 0.0 | 0.00 Modify | 0.0031738 | 0.0031738 | 0.0031738 | 0.0 | 0.01 Other | | 1.557 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7423 ave 7423 max 7423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 Neighbor list builds = 64 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 : 2061017 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2061017 -405.1805 -405.1805 87.130524 -681.42473 486.81291 456.0034 -405.1805 0 2061100 -405.1814 -405.1814 2.4028671 0.94433878 18.205121 -11.940858 -405.1814 0 2061200 -405.18141 -405.18141 -1.3014631 2.9954948 -4.7720407 -2.1278433 -405.18141 0 2061300 -405.18141 -405.18141 0.50000059 1.2276888 1.4701329 -1.1978199 -405.18141 0 2061400 -405.18141 -405.18141 0.56719179 0.44302792 0.22879492 1.0297525 -405.18141 0 2061500 -405.18141 -405.18141 0.052963911 0.050990605 0.059367239 0.048533889 -405.18141 0 2061600 -405.18141 -405.18141 0.010606586 0.018106714 0.016299804 -0.002586759 -405.18141 0 2061700 -405.18141 -405.18141 0.0020056198 -0.007383383 0.00077827271 0.01262197 -405.18141 0 2061800 -405.18141 -405.18141 -1.0941654e-06 -7.9847256e-07 -1.0542988e-06 -1.429725e-06 -405.18141 0 2061899 -405.18141 -405.18141 -2.3490001e-09 -1.2361754e-08 1.7394458e-08 -1.2079705e-08 -405.18141 0 Loop time of 18.4342 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 = -405.180495971 -405.181407121 -405.181407121 Force two-norm initial, final = 0.825967 2.13763e-11 Force max component initial, final = 0.581608 1.48442e-11 Final line search alpha, max atom move = 1 1.48442e-11 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.906 | 15.906 | 15.906 | 0.0 | 86.29 Neigh | 0.74448 | 0.74448 | 0.74448 | 0.0 | 4.04 Comm | 0.58128 | 0.58128 | 0.58128 | 0.0 | 3.15 Output | 0.00039387 | 0.00039387 | 0.00039387 | 0.0 | 0.00 Modify | 0.0020022 | 0.0020022 | 0.0020022 | 0.0 | 0.01 Other | | 1.2 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7422 ave 7422 max 7422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43374 ave 43374 max 43374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43374 Ave neighs/atom = 373.914 Neighbor list builds = 94 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2061899 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2061899 -405.12656 -405.12656 99.300316 -575.61363 412.73657 460.77801 -405.12656 0 2061900 -405.12671 -405.12671 -106.77738 -100.03792 -24.458628 -195.83558 -405.12671 0 2062000 -405.12735 -405.12735 13.09336 3.7983994 11.818365 23.663316 -405.12735 0 2062100 -405.12736 -405.12736 0.17808613 -1.0334895 0.12787244 1.4398755 -405.12736 0 2062200 -405.12736 -405.12736 0.070282499 -0.11756921 0.028489004 0.2999277 -405.12736 0 2062300 -405.12736 -405.12736 0.082899251 -0.1919965 0.56650793 -0.12581368 -405.12736 0 2062400 -405.12736 -405.12736 0.024270672 0.15269739 0.066019312 -0.14590468 -405.12736 0 2062500 -405.12736 -405.12736 -0.12488442 -0.10574654 -0.11407263 -0.15483408 -405.12736 0 2062600 -405.12736 -405.12736 -0.0048147099 -0.058984983 0.031837105 0.012703748 -405.12736 0 2062700 -405.12736 -405.12736 -0.020031549 -0.017961354 -0.027140357 -0.014992936 -405.12736 0 2062800 -405.12736 -405.12736 -0.0016613122 -0.0026792525 0.00067894904 -0.002983633 -405.12736 0 2062900 -405.12736 -405.12736 -0.00085543692 0.00028634216 -0.0076341364 0.0047814835 -405.12736 0 2062918 -405.12736 -405.12736 -0.0027351268 -0.0014618192 -0.010265574 0.003522013 -405.12736 0 Loop time of 20.974 on 1 procs for 1019 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.12655525 -405.127356256 -405.127356256 Force two-norm initial, final = 0.733842 9.59367e-06 Force max component initial, final = 0.491339 8.76158e-06 Final line search alpha, max atom move = 1 8.76158e-06 Iterations, force evaluations = 1019 2038 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.617 | 18.617 | 18.617 | 0.0 | 88.76 Neigh | 0.53557 | 0.53557 | 0.53557 | 0.0 | 2.55 Comm | 0.62174 | 0.62174 | 0.62174 | 0.0 | 2.96 Output | 0.00053978 | 0.00053978 | 0.00053978 | 0.0 | 0.00 Modify | 0.0022714 | 0.0022714 | 0.0022714 | 0.0 | 0.01 Other | | 1.196 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43406 ave 43406 max 43406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43406 Ave neighs/atom = 374.19 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2062918 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2062918 -405.08131 -405.08131 95.585558 -445.1081 317.06747 414.7973 -405.08131 0 2063000 -405.08187 -405.08187 2.738319 3.7116638 1.0682102 3.435083 -405.08187 0 2063100 -405.08187 -405.08187 -0.03120967 2.2600401 -3.7252564 1.3715873 -405.08187 0 2063200 -405.08188 -405.08188 -0.99592368 -0.076015785 -3.215732 0.30397675 -405.08188 0 2063300 -405.08188 -405.08188 -0.034636409 -0.14638798 -0.25792297 0.30040173 -405.08188 0 2063400 -405.08188 -405.08188 0.4487833 0.68767003 -0.14810371 0.80678358 -405.08188 0 2063500 -405.08188 -405.08188 0.040187782 -0.038661436 -0.052992276 0.21221706 -405.08188 0 2063600 -405.08188 -405.08188 0.090675419 0.04495185 0.15367935 0.073395052 -405.08188 0 2063700 -405.08188 -405.08188 0.065131162 0.08111232 0.12728946 -0.01300829 -405.08188 0 2063800 -405.08188 -405.08188 0.020619878 0.0079533019 0.034362712 0.019543619 -405.08188 0 2063900 -405.08188 -405.08188 0.0040923986 0.0053211042 0.0022360259 0.0047200657 -405.08188 0 2063958 -405.08188 -405.08188 0.013022599 0.02192375 0.0033608272 0.013783219 -405.08188 0 Loop time of 21.2935 on 1 procs for 1040 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.081314301 -405.08187554 -405.08187554 Force two-norm initial, final = 0.596731 2.68446e-05 Force max component initial, final = 0.37997 1.87207e-05 Final line search alpha, max atom move = 1 1.87207e-05 Iterations, force evaluations = 1040 2080 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.063 | 19.063 | 19.063 | 0.0 | 89.53 Neigh | 0.5303 | 0.5303 | 0.5303 | 0.0 | 2.49 Comm | 0.5128 | 0.5128 | 0.5128 | 0.0 | 2.41 Output | 0.020816 | 0.020816 | 0.020816 | 0.0 | 0.10 Modify | 0.039157 | 0.039157 | 0.039157 | 0.0 | 0.18 Other | | 1.127 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43398 ave 43398 max 43398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43398 Ave neighs/atom = 374.121 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 : 2063958 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2063958 -405.04933 -405.04933 70.257978 -295.84983 209.43142 297.19235 -405.04933 0 2064000 -405.0496 -405.0496 18.2203 7.606272 7.2860155 39.768614 -405.0496 0 2064100 -405.04961 -405.04961 1.3888051 -2.326392 2.6601058 3.8327016 -405.04961 0 2064200 -405.04961 -405.04961 -1.1985953 -2.6621705 0.088266901 -1.0218823 -405.04961 0 2064300 -405.04961 -405.04961 -0.071478029 -0.0074503564 -0.085801714 -0.12118202 -405.04961 0 2064400 -405.04961 -405.04961 0.18584444 0.40166296 0.37683786 -0.22096749 -405.04961 0 2064500 -405.04961 -405.04961 -0.00029429729 0.12527311 0.034055015 -0.16021102 -405.04961 0 2064600 -405.04961 -405.04961 -0.010335823 0.029120767 -0.0027300848 -0.057398153 -405.04961 0 2064700 -405.04961 -405.04961 -0.058696199 -0.062370546 -0.1060807 -0.0076373537 -405.04961 0 2064800 -405.04961 -405.04961 -7.3768188e-07 -7.6445925e-06 -1.6697038e-05 2.2128585e-05 -405.04961 0 2064900 -405.04961 -405.04961 2.3313954e-08 -1.2861194e-07 -2.6579533e-07 4.6434913e-07 -405.04961 0 2064909 -405.04961 -405.04961 -8.4316995e-10 -9.10873e-09 8.1228665e-09 -1.5436463e-09 -405.04961 0 Loop time of 19.5161 on 1 procs for 951 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.04933337 -405.049612066 -405.049612066 Force two-norm initial, final = 0.408264 3.38145e-11 Force max component initial, final = 0.253719 7.79634e-12 Final line search alpha, max atom move = 1 7.79634e-12 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.044 | 17.044 | 17.044 | 0.0 | 87.33 Neigh | 0.45333 | 0.45333 | 0.45333 | 0.0 | 2.32 Comm | 0.45583 | 0.45583 | 0.45583 | 0.0 | 2.34 Output | 0.0004847 | 0.0004847 | 0.0004847 | 0.0 | 0.00 Modify | 0.0021219 | 0.0021219 | 0.0021219 | 0.0 | 0.01 Other | | 1.561 | | | 8.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43418 ave 43418 max 43418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43418 Ave neighs/atom = 374.293 Neighbor list builds = 49 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2064909 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2064909 -405.03352 -405.03352 38.787878 -135.0775 98.530216 152.91091 -405.03352 0 2065000 -405.03359 -405.03359 2.7679966 -1.3129675 4.4046998 5.2122575 -405.03359 0 2065100 -405.03359 -405.03359 -0.088311846 -0.79528815 2.68124 -2.1508874 -405.03359 0 2065200 -405.03359 -405.03359 0.15236076 0.035022401 0.21670733 0.20535255 -405.03359 0 2065300 -405.03359 -405.03359 -0.06440949 0.030908698 0.043404328 -0.2675415 -405.03359 0 2065400 -405.03359 -405.03359 -0.11942667 -0.029335777 -0.098588713 -0.23035552 -405.03359 0 2065500 -405.03359 -405.03359 0.0044639567 0.0057885873 -0.00048767724 0.00809096 -405.03359 0 2065600 -405.03359 -405.03359 3.341532e-05 0.00032792643 0.0003476444 -0.00057532487 -405.03359 0 2065700 -405.03359 -405.03359 -1.0290069e-07 -1.3314493e-07 -7.8106601e-08 -9.7450547e-08 -405.03359 0 2065800 -405.03359 -405.03359 -7.4912523e-09 1.582538e-09 -1.6764241e-08 -7.292054e-09 -405.03359 0 2065900 -405.03359 -405.03359 4.631916e-09 1.817704e-09 9.2933395e-09 2.7847044e-09 -405.03359 0 2065929 -405.03359 -405.03359 -1.0091643e-09 -1.2876712e-09 -8.8666949e-10 -8.5315212e-10 -405.03359 0 Loop time of 20.6723 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 = energy tolerance Energy initial, next-to-last, final = -405.033515531 -405.033591769 -405.033591769 Force two-norm initial, final = 0.197857 2.77582e-12 Force max component initial, final = 0.13055 1.09947e-12 Final line search alpha, max atom move = 1 1.09947e-12 Iterations, force evaluations = 1020 2040 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.48 | 18.48 | 18.48 | 0.0 | 89.40 Neigh | 0.2347 | 0.2347 | 0.2347 | 0.0 | 1.14 Comm | 0.58168 | 0.58168 | 0.58168 | 0.0 | 2.81 Output | 0.020906 | 0.020906 | 0.020906 | 0.0 | 0.10 Modify | 0.022699 | 0.022699 | 0.022699 | 0.0 | 0.11 Other | | 1.332 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43418 ave 43418 max 43418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43418 Ave neighs/atom = 374.293 Neighbor list builds = 28 Dangerous builds = 15 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2065929 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2065929 -405.03495 -405.03495 2.5732728 26.314349 -16.227559 -2.366972 -405.03495 0 2066000 -405.03496 -405.03496 -2.1140157 -3.2859659 -0.33396 -2.7221212 -405.03496 0 2066100 -405.03496 -405.03496 1.3013285 1.1479401 1.6293732 1.1266723 -405.03496 0 2066200 -405.03496 -405.03496 0.382326 2.2629148 1.6321296 -2.7480664 -405.03496 0 2066300 -405.03496 -405.03496 0.067001627 0.062354883 0.057645597 0.081004401 -405.03496 0 2066400 -405.03496 -405.03496 -0.056984071 -0.08262229 -0.075110307 -0.013219616 -405.03496 0 2066500 -405.03496 -405.03496 -0.036298775 0.018948941 -0.01775271 -0.11009255 -405.03496 0 2066600 -405.03496 -405.03496 -0.012839908 -0.027319759 -0.042627577 0.031427613 -405.03496 0 2066700 -405.03496 -405.03496 -0.0064896315 -0.035045926 0.032667374 -0.017090342 -405.03496 0 2066731 -405.03496 -405.03496 0.00021340491 0.0017969068 0.00015940453 -0.0013160966 -405.03496 0 Loop time of 16.9203 on 1 procs for 802 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 = -405.034949059 -405.03495676 -405.03495676 Force two-norm initial, final = 0.0296992 1.91543e-06 Force max component initial, final = 0.0224669 1.53417e-06 Final line search alpha, max atom move = 1 1.53417e-06 Iterations, force evaluations = 802 1604 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.402 | 15.402 | 15.402 | 0.0 | 91.03 Neigh | 0.027576 | 0.027576 | 0.027576 | 0.0 | 0.16 Comm | 0.37054 | 0.37054 | 0.37054 | 0.0 | 2.19 Output | 0.00043583 | 0.00043583 | 0.00043583 | 0.0 | 0.00 Modify | 0.018447 | 0.018447 | 0.018447 | 0.0 | 0.11 Other | | 1.101 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43410 ave 43410 max 43410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43410 Ave neighs/atom = 374.224 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 : 2066731 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2066731 -405.05355 -405.05355 -48.932422 153.70253 -125.63173 -174.86806 -405.05355 0 2066800 -405.05365 -405.05365 -1.5388726 9.8646678 -7.985787 -6.4954987 -405.05365 0 2066900 -405.05366 -405.05366 0.27439036 1.1901076 1.4531568 -1.8200933 -405.05366 0 2067000 -405.05366 -405.05366 0.055649709 -0.2009628 -0.12387742 0.49178935 -405.05366 0 2067100 -405.05366 -405.05366 0.25680253 -0.17993844 0.5414629 0.40888314 -405.05366 0 2067200 -405.05366 -405.05366 0.014376209 -0.088916155 0.00061600045 0.13142878 -405.05366 0 2067300 -405.05366 -405.05366 0.02980446 -0.016835604 0.066529905 0.039719078 -405.05366 0 2067400 -405.05366 -405.05366 -0.012360949 -0.036640576 -0.012899418 0.012457148 -405.05366 0 2067500 -405.05366 -405.05366 2.0362615e-05 0.00023336255 -0.000307369 0.00013509429 -405.05366 0 2067598 -405.05366 -405.05366 -9.147e-09 -4.9475801e-08 -4.9605878e-08 7.1640678e-08 -405.05366 0 Loop time of 18.7745 on 1 procs for 867 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 = -405.053551125 -405.053657775 -405.053657775 Force two-norm initial, final = 0.231403 1.07204e-10 Force max component initial, final = 0.149301 6.11675e-11 Final line search alpha, max atom move = 1 6.11675e-11 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.888 | 16.888 | 16.888 | 0.0 | 89.95 Neigh | 0.28399 | 0.28399 | 0.28399 | 0.0 | 1.51 Comm | 0.49823 | 0.49823 | 0.49823 | 0.0 | 2.65 Output | 0.00068116 | 0.00068116 | 0.00068116 | 0.0 | 0.00 Modify | 0.0021021 | 0.0021021 | 0.0021021 | 0.0 | 0.01 Other | | 1.102 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7439 ave 7439 max 7439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43416 ave 43416 max 43416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43416 Ave neighs/atom = 374.276 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 : 2067598 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2067598 -405.08769 -405.08769 -78.479602 306.98644 -232.47742 -309.94783 -405.08769 0 2067600 -405.08775 -405.08775 -47.631961 -94.434819 -37.66336 -10.797703 -405.08775 0 2067700 -405.08801 -405.08801 5.879724 3.6241221 -6.3539272 20.368977 -405.08801 0 2067800 -405.08802 -405.08802 0.67098945 -0.38422648 0.84463806 1.5525568 -405.08802 0 2067900 -405.08802 -405.08802 -0.28188558 -1.1633724 -0.2226194 0.54033506 -405.08802 0 2068000 -405.08802 -405.08802 -0.088922309 -0.13601505 -0.10374097 -0.027010903 -405.08802 0 2068100 -405.08802 -405.08802 0.030998754 -0.0073213222 0.017950336 0.082367248 -405.08802 0 2068200 -405.08802 -405.08802 0.0010365303 0.0028595335 0.00017358685 7.6470601e-05 -405.08802 0 2068300 -405.08802 -405.08802 -2.2106439e-06 6.0308035e-07 -2.8873674e-06 -4.3476447e-06 -405.08802 0 2068400 -405.08802 -405.08802 -2.7520688e-08 -2.524092e-08 -5.9926225e-08 2.6050808e-09 -405.08802 0 2068458 -405.08802 -405.08802 -5.580532e-09 -8.7296817e-09 -5.1697724e-09 -2.8421419e-09 -405.08802 0 Loop time of 18.9366 on 1 procs for 860 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 = -405.087688143 -405.088015495 -405.088015495 Force two-norm initial, final = 0.431048 1.08276e-11 Force max component initial, final = 0.264621 7.45151e-12 Final line search alpha, max atom move = 1 7.45151e-12 Iterations, force evaluations = 860 1720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.742 | 16.742 | 16.742 | 0.0 | 88.41 Neigh | 0.56282 | 0.56282 | 0.56282 | 0.0 | 2.97 Comm | 0.51092 | 0.51092 | 0.51092 | 0.0 | 2.70 Output | 0.00042295 | 0.00042295 | 0.00042295 | 0.0 | 0.00 Modify | 0.0022726 | 0.0022726 | 0.0022726 | 0.0 | 0.01 Other | | 1.118 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7441 ave 7441 max 7441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43424 ave 43424 max 43424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43424 Ave neighs/atom = 374.345 Neighbor list builds = 68 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2068458 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2068458 -405.13418 -405.13418 -92.393335 470.01126 -330.21493 -416.97634 -405.13418 0 2068500 -405.13475 -405.13475 -14.469243 -4.6495328 -16.141295 -22.616901 -405.13475 0 2068600 -405.13478 -405.13478 -1.6915978 -0.65762834 3.7649151 -8.1820802 -405.13478 0 2068700 -405.13478 -405.13478 -1.2424511 -1.3656536 -1.1562452 -1.2054546 -405.13478 0 2068800 -405.13478 -405.13478 -1.3867927 -0.93952843 -2.2823243 -0.9385254 -405.13478 0 2068900 -405.13478 -405.13478 -0.071223931 -0.28257459 0.10080369 -0.031900889 -405.13478 0 2069000 -405.13478 -405.13478 -0.040992077 -0.056645203 -0.031139969 -0.035191059 -405.13478 0 2069028 -405.13478 -405.13478 0.0013359585 0.015385231 0.0070978897 -0.018475245 -405.13478 0 Loop time of 12.785 on 1 procs for 570 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 = -405.13417759 -405.134782291 -405.134782291 Force two-norm initial, final = 0.617175 3.42709e-05 Force max component initial, final = 0.401253 1.57736e-05 Final line search alpha, max atom move = 1 1.57736e-05 Iterations, force evaluations = 570 1140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.799 | 10.799 | 10.799 | 0.0 | 84.46 Neigh | 0.63656 | 0.63656 | 0.63656 | 0.0 | 4.98 Comm | 0.34904 | 0.34904 | 0.34904 | 0.0 | 2.73 Output | 0.00031114 | 0.00031114 | 0.00031114 | 0.0 | 0.00 Modify | 0.0013726 | 0.0013726 | 0.0013726 | 0.0 | 0.01 Other | | 0.9989 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7442 ave 7442 max 7442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43492 ave 43492 max 43492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43492 Ave neighs/atom = 374.931 Neighbor list builds = 64 Dangerous builds = 36 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2069028 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2069028 -405.18834 -405.18834 -88.25735 604.62482 -405.5319 -463.86498 -405.18834 0 2069100 -405.18913 -405.18913 -5.5834684 6.9797846 -10.566445 -13.163745 -405.18913 0 2069200 -405.18915 -405.18915 -0.15438554 -4.7720131 0.77816777 3.5306887 -405.18915 0 2069300 -405.18915 -405.18915 -0.81038023 0.36303252 -0.33604435 -2.4581289 -405.18915 0 2069400 -405.18915 -405.18915 -0.11416491 0.12598747 0.13922283 -0.60770503 -405.18915 0 2069500 -405.18915 -405.18915 -0.18354272 -0.25848861 -0.23971379 -0.052425764 -405.18915 0 2069596 -405.18915 -405.18915 -0.018309172 0.014343231 -0.042535253 -0.026735495 -405.18915 0 Loop time of 12.8929 on 1 procs for 568 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 = -405.188343914 -405.189149609 -405.189149609 Force two-norm initial, final = 0.748925 4.85689e-05 Force max component initial, final = 0.516134 3.63149e-05 Final line search alpha, max atom move = 1 3.63149e-05 Iterations, force evaluations = 568 1136 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.904 | 10.904 | 10.904 | 0.0 | 84.58 Neigh | 0.64494 | 0.64494 | 0.64494 | 0.0 | 5.00 Comm | 0.41384 | 0.41384 | 0.41384 | 0.0 | 3.21 Output | 0.0166 | 0.0166 | 0.0166 | 0.0 | 0.13 Modify | 0.001338 | 0.001338 | 0.001338 | 0.0 | 0.01 Other | | 0.9119 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43496 ave 43496 max 43496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43496 Ave neighs/atom = 374.966 Neighbor list builds = 76 Dangerous builds = 43 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2069596 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2069596 -405.24354 -405.24354 -105.38932 674.23522 -505.52857 -484.8746 -405.24354 0 2069600 -405.2441 -405.2441 155.10389 274.00462 -152.57198 343.87903 -405.2441 0 2069700 -405.24443 -405.24443 15.75054 -4.5780667 -12.122473 63.952158 -405.24443 0 2069800 -405.24444 -405.24444 2.4309867 0.21953866 1.8085342 5.2648873 -405.24444 0 2069900 -405.24445 -405.24445 0.0315541 0.62525002 -1.4370699 0.90648218 -405.24445 0 2070000 -405.24445 -405.24445 0.25262987 0.45325168 -0.027962672 0.33260059 -405.24445 0 2070100 -405.24445 -405.24445 -0.25541152 -0.23097456 -0.14493966 -0.39032035 -405.24445 0 2070200 -405.24445 -405.24445 0.00067513432 -0.045441949 -0.0056136462 0.053080998 -405.24445 0 2070286 -405.24445 -405.24445 0.035108892 0.036354602 0.04470258 0.024269493 -405.24445 0 Loop time of 15.2536 on 1 procs for 690 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 = -405.243539034 -405.244446284 -405.244446284 Force two-norm initial, final = 0.840981 5.80195e-05 Force max component initial, final = 0.575518 3.81638e-05 Final line search alpha, max atom move = 1 3.81638e-05 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.033 | 13.033 | 13.033 | 0.0 | 85.44 Neigh | 0.80987 | 0.80987 | 0.80987 | 0.0 | 5.31 Comm | 0.44872 | 0.44872 | 0.44872 | 0.0 | 2.94 Output | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.00 Modify | 0.0016174 | 0.0016174 | 0.0016174 | 0.0 | 0.01 Other | | 0.9604 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7424 ave 7424 max 7424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43556 ave 43556 max 43556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43556 Ave neighs/atom = 375.483 Neighbor list builds = 97 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 : 2070286 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2070286 -405.2915 -405.2915 -63.478265 736.16524 -569.44617 -357.15387 -405.2915 0 2070300 -405.29213 -405.29213 -92.804624 44.004581 -131.51589 -190.90257 -405.29213 0 2070400 -405.29222 -405.29222 -1.4081969 3.7922929 -7.2780409 -0.73884256 -405.29222 0 2070500 -405.29222 -405.29222 0.19374142 -0.41827315 -0.19607319 1.1955706 -405.29222 0 2070600 -405.29222 -405.29222 -0.018972542 -0.16500282 0.11527224 -0.0071870422 -405.29222 0 2070700 -405.29222 -405.29222 -0.047492188 -0.13320983 0.0068902886 -0.016157021 -405.29222 0 2070800 -405.29222 -405.29222 -0.0013717482 0.085242793 -0.032450967 -0.056907071 -405.29222 0 2070900 -405.29222 -405.29222 0.0039476798 -0.0031737821 0.0056436145 0.0093732069 -405.29222 0 2071000 -405.29222 -405.29222 -0.00026905204 -0.0025204299 -0.0088434907 0.010556764 -405.29222 0 2071044 -405.29222 -405.29222 0.0014943053 0.0018490631 0.0016648332 0.00096901956 -405.29222 0 Loop time of 15.6632 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 = -405.291498023 -405.292222987 -405.292222987 Force two-norm initial, final = 0.85878 2.29057e-06 Force max component initial, final = 0.628323 1.57748e-06 Final line search alpha, max atom move = 1 1.57748e-06 Iterations, force evaluations = 758 1516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.828 | 13.828 | 13.828 | 0.0 | 88.28 Neigh | 0.36871 | 0.36871 | 0.36871 | 0.0 | 2.35 Comm | 0.37448 | 0.37448 | 0.37448 | 0.0 | 2.39 Output | 0.00041056 | 0.00041056 | 0.00041056 | 0.0 | 0.00 Modify | 0.022151 | 0.022151 | 0.022151 | 0.0 | 0.14 Other | | 1.069 | | | 6.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7424 ave 7424 max 7424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43538 ave 43538 max 43538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43538 Ave neighs/atom = 375.328 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 : 2071044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2071044 -405.32278 -405.32278 -53.827578 721.62173 -617.88778 -265.21668 -405.32278 0 2071100 -405.32323 -405.32323 3.8878546 1.4894274 1.048134 9.1260026 -405.32323 0 2071200 -405.32324 -405.32324 -1.5999913 -0.20622149 0.19411352 -4.7878659 -405.32324 0 2071300 -405.32324 -405.32324 -0.042124947 -0.053835341 1.6400331 -1.7125726 -405.32324 0 2071400 -405.32324 -405.32324 -0.0020772925 -0.055844491 0.026065581 0.023547033 -405.32324 0 2071500 -405.32324 -405.32324 -0.0011209842 -0.00088069239 -0.0014316786 -0.0010505816 -405.32324 0 2071600 -405.32324 -405.32324 -9.8575545e-07 -1.0895332e-06 -6.450233e-07 -1.2227099e-06 -405.32324 0 2071700 -405.32324 -405.32324 6.1031613e-10 -1.1140758e-08 9.635149e-09 3.3365574e-09 -405.32324 0 2071720 -405.32324 -405.32324 1.8638807e-09 3.861652e-09 6.8838986e-09 -5.1539084e-09 -405.32324 0 Loop time of 13.9111 on 1 procs for 676 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.322784285 -405.323236919 -405.323236919 Force two-norm initial, final = 0.845385 1.07236e-11 Force max component initial, final = 0.615875 5.87689e-12 Final line search alpha, max atom move = 1 5.87689e-12 Iterations, force evaluations = 676 1352 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.173 | 12.173 | 12.173 | 0.0 | 87.51 Neigh | 0.23095 | 0.23095 | 0.23095 | 0.0 | 1.66 Comm | 0.42347 | 0.42347 | 0.42347 | 0.0 | 3.04 Output | 0.00035191 | 0.00035191 | 0.00035191 | 0.0 | 0.00 Modify | 0.017837 | 0.017837 | 0.017837 | 0.0 | 0.13 Other | | 1.065 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7406 ave 7406 max 7406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43558 ave 43558 max 43558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43558 Ave neighs/atom = 375.5 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 : 2071720 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2071720 -405.32809 -405.32809 -24.082901 637.86669 -647.14867 -62.966726 -405.32809 0 2071800 -405.32831 -405.32831 -1.642945 -7.5674918 -4.6375391 7.2761959 -405.32831 0 2071900 -405.32831 -405.32831 -0.66265419 -0.17364238 0.54372223 -2.3580424 -405.32831 0 2072000 -405.32831 -405.32831 -0.22240258 -0.66406156 -0.84123233 0.83808616 -405.32831 0 2072100 -405.32831 -405.32831 0.096892317 0.029600109 0.17316896 0.087907885 -405.32831 0 2072176 -405.32831 -405.32831 0.00092122014 -0.0067419655 -0.012510044 0.02201567 -405.32831 0 Loop time of 9.30807 on 1 procs for 456 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.328094469 -405.328313865 -405.328313865 Force two-norm initial, final = 0.777735 6.33506e-05 Force max component initial, final = 0.552293 1.87889e-05 Final line search alpha, max atom move = 1 1.87889e-05 Iterations, force evaluations = 456 912 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4335 | 8.4335 | 8.4335 | 0.0 | 90.60 Neigh | 0.034493 | 0.034493 | 0.034493 | 0.0 | 0.37 Comm | 0.32816 | 0.32816 | 0.32816 | 0.0 | 3.53 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.00 Modify | 0.0010147 | 0.0010147 | 0.0010147 | 0.0 | 0.01 Other | | 0.5108 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7406 ave 7406 max 7406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43558 ave 43558 max 43558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43558 Ave neighs/atom = 375.5 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 : 2072176 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2072176 -405.29973 -405.29973 68.549558 555.8339 -634.16835 283.98311 -405.29973 0 2072200 -405.30014 -405.30014 -37.901277 -74.925095 12.512786 -51.291523 -405.30014 0 2072300 -405.30017 -405.30017 0.22862025 1.8744622 -7.5353639 6.3467624 -405.30017 0 2072400 -405.30017 -405.30017 0.39410195 0.42041307 -0.74250404 1.5043968 -405.30017 0 2072500 -405.30017 -405.30017 1.0077191 -0.63700467 -2.2543197 5.9144818 -405.30017 0 2072600 -405.30017 -405.30017 -0.011616433 0.010703706 -0.088628745 0.043075739 -405.30017 0 2072700 -405.30017 -405.30017 0.0011264912 0.00056005482 0.00077287585 0.0020465429 -405.30017 0 2072800 -405.30017 -405.30017 0.00020104886 0.00059532718 -3.7191925e-05 4.501131e-05 -405.30017 0 2072900 -405.30017 -405.30017 3.9672829e-07 4.0093844e-07 3.3709813e-07 4.5214829e-07 -405.30017 0 2073000 -405.30017 -405.30017 2.2510009e-07 2.3248852e-07 1.1029135e-07 3.3252039e-07 -405.30017 0 2073029 -405.30017 -405.30017 -1.8289103e-08 5.9256021e-08 -2.4836039e-09 -1.1163973e-07 -405.30017 0 Loop time of 17.6467 on 1 procs for 853 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.299726048 -405.300169478 -405.300169478 Force two-norm initial, final = 0.763242 1.46287e-10 Force max component initial, final = 0.541204 9.52569e-11 Final line search alpha, max atom move = 1 9.52569e-11 Iterations, force evaluations = 853 1706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.854 | 15.854 | 15.854 | 0.0 | 89.84 Neigh | 0.45513 | 0.45513 | 0.45513 | 0.0 | 2.58 Comm | 0.27933 | 0.27933 | 0.27933 | 0.0 | 1.58 Output | 0.020795 | 0.020795 | 0.020795 | 0.0 | 0.12 Modify | 0.038583 | 0.038583 | 0.038583 | 0.0 | 0.22 Other | | 0.9985 | | | 5.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7397 ave 7397 max 7397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43554 ave 43554 max 43554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43554 Ave neighs/atom = 375.466 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 : 2073029 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2073029 -405.23318 -405.23318 118.20115 403.89345 -618.59698 569.30699 -405.23318 0 2073100 -405.23436 -405.23436 18.222201 -5.3275119 47.576019 12.418096 -405.23436 0 2073200 -405.23438 -405.23438 2.4878915 2.8489834 1.618972 2.9957191 -405.23438 0 2073300 -405.23439 -405.23439 1.3647342 2.0471812 2.3446866 -0.29766503 -405.23439 0 2073400 -405.23439 -405.23439 0.12583741 0.10394429 -0.36342791 0.63699585 -405.23439 0 2073500 -405.23439 -405.23439 -0.31948246 -0.19409903 -0.53826673 -0.22608163 -405.23439 0 2073600 -405.23439 -405.23439 -0.006622399 -0.0087283078 -0.01077039 -0.00036849964 -405.23439 0 2073700 -405.23439 -405.23439 -2.3263101e-05 -5.7971669e-06 -4.2757393e-05 -2.1234744e-05 -405.23439 0 2073800 -405.23439 -405.23439 -4.5579292e-07 -6.215858e-07 -6.4056944e-07 -1.0522351e-07 -405.23439 0 2073814 -405.23439 -405.23439 -1.6132635e-08 3.3022631e-07 -9.7842635e-08 -2.8078158e-07 -405.23439 0 Loop time of 16.2111 on 1 procs for 785 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.233176807 -405.234385494 -405.234385494 Force two-norm initial, final = 0.81392 3.86172e-10 Force max component initial, final = 0.52788 2.81767e-10 Final line search alpha, max atom move = 1 2.81767e-10 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.416 | 14.416 | 14.416 | 0.0 | 88.93 Neigh | 0.33935 | 0.33935 | 0.33935 | 0.0 | 2.09 Comm | 0.42702 | 0.42702 | 0.42702 | 0.0 | 2.63 Output | 0.00039458 | 0.00039458 | 0.00039458 | 0.0 | 0.00 Modify | 0.0017457 | 0.0017457 | 0.0017457 | 0.0 | 0.01 Other | | 1.026 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7396 ave 7396 max 7396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43558 ave 43558 max 43558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43558 Ave neighs/atom = 375.5 Neighbor list builds = 44 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2073814 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2073814 -405.12816 -405.12816 181.92815 213.52943 -562.2409 894.49592 -405.12816 0 2073900 -405.13091 -405.13091 -4.3898661 18.773904 -15.864052 -16.07945 -405.13091 0 2074000 -405.13097 -405.13097 -1.4505166 -1.828781 -7.6596985 5.1369295 -405.13097 0 2074100 -405.13098 -405.13098 -0.48875243 -0.47325748 -0.84248813 -0.15051167 -405.13098 0 2074200 -405.13098 -405.13098 0.14892216 0.25636223 0.43896235 -0.24855809 -405.13098 0 2074300 -405.13098 -405.13098 0.10373757 -0.056641326 0.090565024 0.27728901 -405.13098 0 2074400 -405.13098 -405.13098 -0.13926627 -0.19799179 -0.19538003 -0.024426984 -405.13098 0 2074500 -405.13098 -405.13098 0.015183032 -0.0096602845 0.013783017 0.041426363 -405.13098 0 2074600 -405.13098 -405.13098 -0.0013462767 -0.011259353 -0.0023942542 0.0096147769 -405.13098 0 2074700 -405.13098 -405.13098 4.792228e-05 4.1789409e-05 2.7749169e-05 7.4228262e-05 -405.13098 0 2074800 -405.13098 -405.13098 1.0269962e-07 -4.4043344e-08 4.8065812e-08 3.0407639e-07 -405.13098 0 2074847 -405.13098 -405.13098 5.7829518e-09 -2.2176439e-08 8.4771053e-08 -4.5245759e-08 -405.13098 0 Loop time of 21.8742 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 = -405.128164647 -405.130975709 -405.130975709 Force two-norm initial, final = 0.958357 8.50973e-11 Force max component initial, final = 0.763384 7.23754e-11 Final line search alpha, max atom move = 1 7.23754e-11 Iterations, force evaluations = 1033 2066 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.211 | 19.211 | 19.211 | 0.0 | 87.83 Neigh | 0.76372 | 0.76372 | 0.76372 | 0.0 | 3.49 Comm | 0.48838 | 0.48838 | 0.48838 | 0.0 | 2.23 Output | 0.020788 | 0.020788 | 0.020788 | 0.0 | 0.10 Modify | 0.043206 | 0.043206 | 0.043206 | 0.0 | 0.20 Other | | 1.347 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7395 ave 7395 max 7395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43522 ave 43522 max 43522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43522 Ave neighs/atom = 375.19 Neighbor list builds = 100 Dangerous builds = 60 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2074847 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2074847 -404.98965 -404.98965 241.63287 21.879097 -515.35374 1218.3733 -404.98965 0 2074900 -404.99419 -404.99419 107.95189 92.896165 223.52216 7.4373563 -404.99419 0 2075000 -404.99443 -404.99443 -10.19224 26.073202 -44.553227 -12.096696 -404.99443 0 2075100 -404.99445 -404.99445 0.29158493 1.7280011 1.8787785 -2.7320248 -404.99445 0 2075200 -404.99445 -404.99445 2.5992928 3.331939 2.5694351 1.8965043 -404.99445 0 2075300 -404.99445 -404.99445 -0.41748147 -0.60196583 -1.8786087 1.2281301 -404.99445 0 2075400 -404.99445 -404.99445 -0.001065357 -0.0363714 0.01888333 0.014291999 -404.99445 0 2075500 -404.99445 -404.99445 -0.0044585164 -0.0036448493 0.0046906112 -0.014421311 -404.99445 0 2075600 -404.99445 -404.99445 -0.00026986523 0.0029683756 -0.0032767213 -0.00050124999 -404.99445 0 2075700 -404.99445 -404.99445 -2.3624728e-07 9.8177595e-07 -6.3567669e-08 -1.6269501e-06 -404.99445 0 2075794 -404.99445 -404.99445 2.6289376e-08 4.2444897e-08 1.4279289e-08 2.2143942e-08 -404.99445 0 Loop time of 20.6922 on 1 procs for 947 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.989645039 -404.994448223 -404.994448223 Force two-norm initial, final = 1.18487 4.53637e-11 Force max component initial, final = 1.03995 3.62378e-11 Final line search alpha, max atom move = 1 3.62378e-11 Iterations, force evaluations = 947 1894 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.917 | 17.917 | 17.917 | 0.0 | 86.59 Neigh | 1.3421 | 1.3421 | 1.3421 | 0.0 | 6.49 Comm | 0.45047 | 0.45047 | 0.45047 | 0.0 | 2.18 Output | 0.00041366 | 0.00041366 | 0.00041366 | 0.0 | 0.00 Modify | 0.022526 | 0.022526 | 0.022526 | 0.0 | 0.11 Other | | 0.9596 | | | 4.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7394 ave 7394 max 7394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43502 ave 43502 max 43502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43502 Ave neighs/atom = 375.017 Neighbor list builds = 166 Dangerous builds = 105 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2075794 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2075794 -404.82606 -404.82606 317.79328 -138.87351 -427.51941 1519.7728 -404.82606 0 2075800 -404.8306 -404.8306 155.33645 309.98455 -19.28714 175.31194 -404.8306 0 2075900 -404.83287 -404.83287 -6.4046701 -6.2148297 -5.712373 -7.2868076 -404.83287 0 2076000 -404.83289 -404.83289 4.8826712 4.2377607 6.2373673 4.1728855 -404.83289 0 2076100 -404.8329 -404.8329 5.9666026 9.5907334 8.1116947 0.19737975 -404.8329 0 2076200 -404.8329 -404.8329 1.1748357 1.2244936 3.6130288 -1.3130151 -404.8329 0 2076300 -404.8329 -404.8329 0.13496842 -0.43081267 0.037643516 0.7980744 -404.8329 0 2076400 -404.8329 -404.8329 0.24033962 0.13497134 0.90149326 -0.31544574 -404.8329 0 2076500 -404.8329 -404.8329 0.014502868 0.01846373 0.012330293 0.012714581 -404.8329 0 2076574 -404.8329 -404.8329 2.7790305e-06 4.7628214e-06 4.3380546e-05 -3.9806276e-05 -404.8329 0 Loop time of 16.6915 on 1 procs for 780 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.826064745 -404.832897063 -404.832897063 Force two-norm initial, final = 1.42022 1.7691e-07 Force max component initial, final = 1.29748 3.79878e-08 Final line search alpha, max atom move = 1 3.79878e-08 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.491 | 14.491 | 14.491 | 0.0 | 86.82 Neigh | 0.79725 | 0.79725 | 0.79725 | 0.0 | 4.78 Comm | 0.3849 | 0.3849 | 0.3849 | 0.0 | 2.31 Output | 0.00042176 | 0.00042176 | 0.00042176 | 0.0 | 0.00 Modify | 0.0017805 | 0.0017805 | 0.0017805 | 0.0 | 0.01 Other | | 1.016 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7384 ave 7384 max 7384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43498 ave 43498 max 43498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43498 Ave neighs/atom = 374.983 Neighbor list builds = 99 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 : 2076574 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2076574 -404.64747 -404.64747 361.00798 -300.60665 -347.73486 1731.3655 -404.64747 0 2076600 -404.65513 -404.65513 79.916565 29.523778 53.857367 156.36855 -404.65513 0 2076700 -404.65575 -404.65575 6.2077016 12.509597 2.1197809 3.9937271 -404.65575 0 2076800 -404.65575 -404.65575 1.6416293 1.4814455 5.8368028 -2.3933604 -404.65575 0 2076900 -404.65575 -404.65575 2.0548089 1.5108752 -0.77423952 5.4277911 -404.65575 0 2077000 -404.65575 -404.65575 -1.6086622 -2.415447 -0.73822807 -1.6723114 -404.65575 0 2077100 -404.65575 -404.65575 0.27631631 -0.65970526 0.40641314 1.082241 -404.65575 0 2077200 -404.65575 -404.65575 -0.27475798 0.28317336 -0.10967153 -0.99777577 -404.65575 0 2077300 -404.65575 -404.65575 0.027760252 0.016259321 0.042561281 0.024460154 -404.65575 0 2077400 -404.65575 -404.65575 0.05467211 -0.018498384 0.08866012 0.093854594 -404.65575 0 2077500 -404.65575 -404.65575 0.021407297 0.053494248 -0.035486243 0.046213887 -404.65575 0 2077600 -404.65575 -404.65575 -0.0020782623 -0.00060710548 -0.0024730542 -0.0031546274 -404.65575 0 2077666 -404.65575 -404.65575 0.00025586758 -0.00079542399 -0.0010199291 0.0025829558 -404.65575 0 Loop time of 23.0175 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 = -404.647465137 -404.655752703 -404.655752703 Force two-norm initial, final = 1.60332 2.47472e-06 Force max component initial, final = 1.47852 2.2052e-06 Final line search alpha, max atom move = 1 2.2052e-06 Iterations, force evaluations = 1092 2184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.194 | 20.194 | 20.194 | 0.0 | 87.73 Neigh | 0.85269 | 0.85269 | 0.85269 | 0.0 | 3.70 Comm | 0.57844 | 0.57844 | 0.57844 | 0.0 | 2.51 Output | 0.020943 | 0.020943 | 0.020943 | 0.0 | 0.09 Modify | 0.0025969 | 0.0025969 | 0.0025969 | 0.0 | 0.01 Other | | 1.369 | | | 5.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7384 ave 7384 max 7384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 Neighbor list builds = 101 Dangerous builds = 62 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2077666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2077666 -404.46365 -404.46365 385.60201 -405.96556 -267.27801 1830.0496 -404.46365 0 2077700 -404.47207 -404.47207 -27.538521 -114.52466 -4.7053353 36.614428 -404.47207 0 2077800 -404.47255 -404.47255 10.729006 34.488351 15.051395 -17.352728 -404.47255 0 2077900 -404.47258 -404.47258 6.5286928 9.9571202 -2.3058376 11.934796 -404.47258 0 2078000 -404.47259 -404.47259 2.7921428 4.1990482 2.2057671 1.9716132 -404.47259 0 2078100 -404.47259 -404.47259 -1.4138652 -1.9344179 -5.1707595 2.8635818 -404.47259 0 2078200 -404.47259 -404.47259 -0.93124585 1.7131576 -2.5225861 -1.9843091 -404.47259 0 2078300 -404.47259 -404.47259 -0.1556125 -0.56342004 0.25139717 -0.15481462 -404.47259 0 2078400 -404.47259 -404.47259 -0.081586353 -0.1896647 0.062812429 -0.11790679 -404.47259 0 2078500 -404.47259 -404.47259 0.059945412 0.03838905 0.21059641 -0.069149221 -404.47259 0 2078537 -404.47259 -404.47259 0.019674269 -0.051433744 -0.019802911 0.13025946 -404.47259 0 Loop time of 19.3942 on 1 procs for 871 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.463648192 -404.472588148 -404.472588148 Force two-norm initial, final = 1.69337 0.000122183 Force max component initial, final = 1.56325 0.000111243 Final line search alpha, max atom move = 1 0.000111243 Iterations, force evaluations = 871 1742 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.453 | 16.453 | 16.453 | 0.0 | 84.83 Neigh | 1.5851 | 1.5851 | 1.5851 | 0.0 | 8.17 Comm | 0.29375 | 0.29375 | 0.29375 | 0.0 | 1.51 Output | 0.00043178 | 0.00043178 | 0.00043178 | 0.0 | 0.00 Modify | 0.022425 | 0.022425 | 0.022425 | 0.0 | 0.12 Other | | 1.04 | | | 5.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7384 ave 7384 max 7384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43376 ave 43376 max 43376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43376 Ave neighs/atom = 373.931 Neighbor list builds = 192 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 : 2078537 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2078537 -404.283 -404.283 372.32672 -483.48855 -218.01331 1818.482 -404.283 0 2078600 -404.29157 -404.29157 -48.239746 -69.870015 20.929262 -95.778486 -404.29157 0 2078700 -404.29169 -404.29169 -5.714578 -6.7609051 -6.7681056 -3.6147233 -404.29169 0 2078800 -404.2917 -404.2917 -1.9920745 0.86421541 -1.3897007 -5.4507381 -404.2917 0 2078900 -404.2917 -404.2917 -2.4210188 -1.7236356 -1.8687808 -3.6706399 -404.2917 0 2079000 -404.2917 -404.2917 -0.065770456 0.057200368 0.013599083 -0.26811082 -404.2917 0 2079100 -404.2917 -404.2917 -0.1216802 0.014918884 0.048631826 -0.42859132 -404.2917 0 2079200 -404.2917 -404.2917 -0.099935737 0.020706485 0.023569705 -0.3440834 -404.2917 0 2079300 -404.2917 -404.2917 0.021210734 -0.0091640751 -0.01215599 0.084952266 -404.2917 0 2079400 -404.2917 -404.2917 -0.088006262 -0.11993202 -0.12293288 -0.02115388 -404.2917 0 2079500 -404.2917 -404.2917 -0.080562243 -0.093801495 -0.095002729 -0.052882504 -404.2917 0 2079600 -404.2917 -404.2917 0.011095682 0.059898505 0.064619247 -0.091230708 -404.2917 0 2079700 -404.2917 -404.2917 1.8949859e-06 2.822e-06 6.8275694e-06 -3.9646118e-06 -404.2917 0 2079800 -404.2917 -404.2917 -1.9632718e-07 -5.6232854e-08 -3.4014841e-07 -1.9260029e-07 -404.2917 0 2079889 -404.2917 -404.2917 -8.9551263e-10 9.0467072e-10 -3.3351068e-09 -2.5610183e-10 -404.2917 0 Loop time of 27.9543 on 1 procs for 1352 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.283000927 -404.291696148 -404.291696148 Force two-norm initial, final = 1.69326 6.13376e-12 Force max component initial, final = 1.55388 2.85073e-12 Final line search alpha, max atom move = 1 2.85073e-12 Iterations, force evaluations = 1352 2703 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.041 | 25.041 | 25.041 | 0.0 | 89.58 Neigh | 0.75041 | 0.75041 | 0.75041 | 0.0 | 2.68 Comm | 0.66722 | 0.66722 | 0.66722 | 0.0 | 2.39 Output | 0.00061393 | 0.00061393 | 0.00061393 | 0.0 | 0.00 Modify | 0.0030832 | 0.0030832 | 0.0030832 | 0.0 | 0.01 Other | | 1.492 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7393 ave 7393 max 7393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43335 ave 43335 max 43335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43335 Ave neighs/atom = 373.578 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 : 2079889 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2079889 -404.1127 -404.1127 352.18455 -520.04273 -170.16029 1746.7567 -404.1127 0 2079900 -404.11892 -404.11892 -30.351449 340.9852 -533.64779 101.60824 -404.11892 0 2080000 -404.12047 -404.12047 -119.27804 -154.42637 -156.16893 -47.238824 -404.12047 0 2080100 -404.12049 -404.12049 2.2990056 -1.1593095 2.4578653 5.5984609 -404.12049 0 2080200 -404.1205 -404.1205 -0.33748838 -0.42657456 -1.4518678 0.86597724 -404.1205 0 2080300 -404.1205 -404.1205 -3.0350227 -6.676979 -2.483093 0.055003997 -404.1205 0 2080400 -404.1205 -404.1205 4.8113208 8.1936155 5.1813703 1.0589766 -404.1205 0 2080500 -404.1205 -404.1205 0.73015736 -0.75706213 0.9454018 2.0021324 -404.1205 0 2080600 -404.1205 -404.1205 1.2672494 0.97844319 0.50719629 2.3161087 -404.1205 0 2080700 -404.1205 -404.1205 0.31215763 0.471201 0.37398664 0.091285247 -404.1205 0 2080800 -404.1205 -404.1205 0.44671427 0.54632107 0.71540042 0.078421315 -404.1205 0 2080900 -404.1205 -404.1205 -0.023686627 -0.00083087747 -0.0029375455 -0.067291457 -404.1205 0 2081000 -404.1205 -404.1205 -0.025705623 -0.053053826 0.075876017 -0.099939061 -404.1205 0 2081100 -404.1205 -404.1205 0.022550022 0.025917107 0.032398563 0.0093343969 -404.1205 0 2081200 -404.1205 -404.1205 0.00014987653 0.0077626321 -0.013161562 0.0058485594 -404.1205 0 2081300 -404.1205 -404.1205 0.00028785337 -0.0055562685 -0.0038812984 0.010301127 -404.1205 0 2081400 -404.1205 -404.1205 -6.732102e-05 -5.8209371e-05 -6.4517504e-05 -7.9236185e-05 -404.1205 0 2081500 -404.1205 -404.1205 4.9252617e-09 -2.7241888e-08 1.2135937e-08 2.9881736e-08 -404.1205 0 2081600 -404.1205 -404.1205 -3.0010812e-09 7.9535199e-09 4.1474248e-09 -2.1104188e-08 -404.1205 0 2081601 -404.1205 -404.1205 -1.193341e-08 -1.9081588e-08 -8.9003181e-09 -7.8183232e-09 -404.1205 0 Loop time of 35.4121 on 1 procs for 1712 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.112698625 -404.120497255 -404.120497255 Force two-norm initial, final = 1.63442 1.98425e-11 Force max component initial, final = 1.49311 1.63203e-11 Final line search alpha, max atom move = 1 1.63203e-11 Iterations, force evaluations = 1712 3424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.378 | 31.378 | 31.378 | 0.0 | 88.61 Neigh | 0.81796 | 0.81796 | 0.81796 | 0.0 | 2.31 Comm | 0.77314 | 0.77314 | 0.77314 | 0.0 | 2.18 Output | 0.021344 | 0.021344 | 0.021344 | 0.0 | 0.06 Modify | 0.044633 | 0.044633 | 0.044633 | 0.0 | 0.13 Other | | 2.378 | | | 6.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7393 ave 7393 max 7393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43326 ave 43326 max 43326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43326 Ave neighs/atom = 373.5 Neighbor list builds = 108 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2081601 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2081601 -403.95816 -403.95816 316.68299 -528.0248 -131.17088 1609.2447 -403.95816 0 2081700 -403.96459 -403.96459 -1.4791732 19.662129 -1.399188 -22.70046 -403.96459 0 2081800 -403.96462 -403.96462 0.44800957 6.2233738 -3.9878194 -0.89152565 -403.96462 0 2081900 -403.96463 -403.96463 2.058951 2.3618418 3.7013816 0.11362978 -403.96463 0 2082000 -403.96463 -403.96463 -0.2376781 -0.048736103 0.0086600922 -0.6729583 -403.96463 0 2082100 -403.96463 -403.96463 -0.11155796 -0.39291344 -0.31610382 0.37434339 -403.96463 0 2082200 -403.96463 -403.96463 0.27882005 0.27300935 0.24701656 0.31643425 -403.96463 0 2082300 -403.96463 -403.96463 -0.010390671 -0.0094755952 0.013362771 -0.035059189 -403.96463 0 2082400 -403.96463 -403.96463 2.9974622e-05 1.8545682e-05 2.0377238e-05 5.1000945e-05 -403.96463 0 2082480 -403.96463 -403.96463 1.9501391e-07 2.2217358e-06 3.1013198e-06 -4.7380138e-06 -403.96463 0 Loop time of 18.6758 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 = -403.958155509 -403.964626866 -403.964626866 Force two-norm initial, final = 1.51512 5.2716e-09 Force max component initial, final = 1.37605 4.05081e-09 Final line search alpha, max atom move = 1 4.05081e-09 Iterations, force evaluations = 879 1758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.862 | 15.862 | 15.862 | 0.0 | 84.93 Neigh | 0.78821 | 0.78821 | 0.78821 | 0.0 | 4.22 Comm | 0.54675 | 0.54675 | 0.54675 | 0.0 | 2.93 Output | 0.020838 | 0.020838 | 0.020838 | 0.0 | 0.11 Modify | 0.0019517 | 0.0019517 | 0.0019517 | 0.0 | 0.01 Other | | 1.456 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7421 ave 7421 max 7421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43330 ave 43330 max 43330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43330 Ave neighs/atom = 373.534 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 : 2082480 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2082480 -403.8232 -403.8232 278.31796 -493.86688 -94.035565 1422.8563 -403.8232 0 2082500 -403.8276 -403.8276 95.934819 55.806226 232.7201 -0.72186459 -403.8276 0 2082600 -403.82814 -403.82814 -32.914905 -7.6978801 -90.184407 -0.86242841 -403.82814 0 2082700 -403.82817 -403.82817 1.5692185 -1.4376771 1.1864946 4.9588381 -403.82817 0 2082800 -403.82817 -403.82817 -3.5951178 -7.0278131 -4.8238784 1.066338 -403.82817 0 2082900 -403.82817 -403.82817 0.61170691 0.91670959 0.3999575 0.51845364 -403.82817 0 2083000 -403.82817 -403.82817 -0.46945588 -0.80651521 -0.86598146 0.26412905 -403.82817 0 2083100 -403.82817 -403.82817 -0.43729626 -0.66402511 -0.5892911 -0.058572567 -403.82817 0 2083200 -403.82817 -403.82817 0.064705303 0.21393345 0.2158309 -0.23564844 -403.82817 0 2083300 -403.82817 -403.82817 -0.027274567 -0.084692114 -0.060794579 0.063662991 -403.82817 0 2083400 -403.82817 -403.82817 -0.0021006255 0.0096778189 0.0061342193 -0.022113915 -403.82817 0 2083500 -403.82817 -403.82817 0.0041269311 -0.0027213057 -0.024785462 0.039887561 -403.82817 0 2083509 -403.82817 -403.82817 0.015271693 0.0035832559 0.0035145811 0.038717242 -403.82817 0 Loop time of 21.4431 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 = -403.823198928 -403.828171948 -403.828171948 Force two-norm initial, final = 1.34479 4.41263e-05 Force max component initial, final = 1.21703 3.31124e-05 Final line search alpha, max atom move = 1 3.31124e-05 Iterations, force evaluations = 1029 2058 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.761 | 18.761 | 18.761 | 0.0 | 87.49 Neigh | 0.60208 | 0.60208 | 0.60208 | 0.0 | 2.81 Comm | 0.46135 | 0.46135 | 0.46135 | 0.0 | 2.15 Output | 0.00058293 | 0.00058293 | 0.00058293 | 0.0 | 0.00 Modify | 0.0023685 | 0.0023685 | 0.0023685 | 0.0 | 0.01 Other | | 1.615 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7432 ave 7432 max 7432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 Neighbor list builds = 80 Dangerous builds = 49 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2083509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2083509 -403.71057 -403.71057 239.55843 -417.36133 -63.463638 1199.5003 -403.71057 0 2083600 -403.71404 -403.71404 -0.45386707 27.118118 -28.188245 -0.29147389 -403.71404 0 2083700 -403.71406 -403.71406 -0.048480116 -3.6570858 3.5064159 0.0052295026 -403.71406 0 2083800 -403.71407 -403.71407 0.24239691 -0.10377045 -0.81103397 1.6419951 -403.71407 0 2083900 -403.71407 -403.71407 -0.2896483 -0.30823025 -0.19146604 -0.3692486 -403.71407 0 2084000 -403.71407 -403.71407 -0.028990525 -0.039101824 -0.092057351 0.0441876 -403.71407 0 2084086 -403.71407 -403.71407 0.0078545713 0.01129472 0.021333789 -0.0090647956 -403.71407 0 Loop time of 12.2542 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 = -403.710573062 -403.714065861 -403.714065861 Force two-norm initial, final = 1.13279 2.70955e-05 Force max component initial, final = 1.02626 1.82556e-05 Final line search alpha, max atom move = 1 1.82556e-05 Iterations, force evaluations = 577 1154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.286 | 10.286 | 10.286 | 0.0 | 83.94 Neigh | 0.63895 | 0.63895 | 0.63895 | 0.0 | 5.21 Comm | 0.47298 | 0.47298 | 0.47298 | 0.0 | 3.86 Output | 0.00024915 | 0.00024915 | 0.00024915 | 0.0 | 0.00 Modify | 0.0013368 | 0.0013368 | 0.0013368 | 0.0 | 0.01 Other | | 0.8546 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43322 ave 43322 max 43322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43322 Ave neighs/atom = 373.466 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 : 2084086 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2084086 -403.62217 -403.62217 174.6675 -344.02659 -57.782964 925.81206 -403.62217 0 2084100 -403.62394 -403.62394 -5.4978621 -74.726344 52.365666 5.8670917 -403.62394 0 2084200 -403.6243 -403.6243 1.5849194 -4.2450699 -8.1404482 17.140276 -403.6243 0 2084300 -403.6243 -403.6243 -3.895757 -4.885131 -1.0049955 -5.7971445 -403.6243 0 2084400 -403.6243 -403.6243 0.37900204 -0.84717273 0.41441445 1.5697644 -403.6243 0 2084475 -403.6243 -403.6243 0.097806147 0.15031304 0.15045671 -0.00735131 -403.6243 0 Loop time of 8.46201 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 = -403.622174179 -403.624301769 -403.624301769 Force two-norm initial, final = 0.881864 0.00020616 Force max component initial, final = 0.79228 0.000128773 Final line search alpha, max atom move = 1 0.000128773 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0055 | 7.0055 | 7.0055 | 0.0 | 82.79 Neigh | 0.67395 | 0.67395 | 0.67395 | 0.0 | 7.96 Comm | 0.23984 | 0.23984 | 0.23984 | 0.0 | 2.83 Output | 0.00018978 | 0.00018978 | 0.00018978 | 0.0 | 0.00 Modify | 0.00089502 | 0.00089502 | 0.00089502 | 0.0 | 0.01 Other | | 0.5416 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 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 : 2084475 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2084475 -403.55925 -403.55925 134.23543 -242.38041 -26.321232 671.40792 -403.55925 0 2084500 -403.56024 -403.56024 23.349685 -21.086592 57.759859 33.375787 -403.56024 0 2084600 -403.56034 -403.56034 -18.064233 -7.0004557 -25.458325 -21.733918 -403.56034 0 2084700 -403.56034 -403.56034 2.9001781 4.4743433 3.9475348 0.27865635 -403.56034 0 2084800 -403.56034 -403.56034 -1.1782492 -0.72341692 -2.1539683 -0.6573624 -403.56034 0 2084900 -403.56034 -403.56034 -0.35643948 -0.59872436 -0.14628995 -0.32430413 -403.56034 0 2085000 -403.56034 -403.56034 0.00036138979 -0.003757054 0.0065794788 -0.0017382554 -403.56034 0 2085100 -403.56034 -403.56034 -1.0174092e-07 -8.5631636e-07 -6.3473557e-07 1.1858292e-06 -403.56034 0 2085200 -403.56034 -403.56034 -1.2317087e-07 -3.9738704e-09 -2.334017e-07 -1.3213705e-07 -403.56034 0 2085297 -403.56034 -403.56034 9.9796325e-09 1.2442485e-08 7.7072451e-09 9.7891679e-09 -403.56034 0 Loop time of 17.0485 on 1 procs for 822 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.559247657 -403.560344837 -403.560344837 Force two-norm initial, final = 0.636245 1.54138e-11 Force max component initial, final = 0.574672 1.06521e-11 Final line search alpha, max atom move = 1 1.06521e-11 Iterations, force evaluations = 822 1644 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.928 | 14.928 | 14.928 | 0.0 | 87.56 Neigh | 0.46157 | 0.46157 | 0.46157 | 0.0 | 2.71 Comm | 0.44639 | 0.44639 | 0.44639 | 0.0 | 2.62 Output | 0.00040436 | 0.00040436 | 0.00040436 | 0.0 | 0.00 Modify | 0.0018847 | 0.0018847 | 0.0018847 | 0.0 | 0.01 Other | | 1.21 | | | 7.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 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 : 2085297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2085297 -403.52267 -403.52267 73.394292 -144.12495 -15.353445 379.66127 -403.52267 0 2085300 -403.5228 -403.5228 -50.718044 178.39369 -471.86872 141.3209 -403.5228 0 2085400 -403.52303 -403.52303 9.322837 -0.17726735 -9.0025805 37.148359 -403.52303 0 2085500 -403.52304 -403.52304 0.74840841 2.0408876 2.3864404 -2.1821028 -403.52304 0 2085600 -403.52304 -403.52304 0.83592107 0.1587516 -0.83477781 3.1837894 -403.52304 0 2085700 -403.52304 -403.52304 -0.29297637 -0.19956288 -0.36705888 -0.31230735 -403.52304 0 2085800 -403.52304 -403.52304 -0.036347432 -0.054907737 -0.053509606 -0.00062495237 -403.52304 0 2085900 -403.52304 -403.52304 -0.0062182017 -0.0056866149 -0.0072179709 -0.0057500192 -403.52304 0 2086000 -403.52304 -403.52304 -0.020756014 -0.047812111 -0.029179029 0.014723099 -403.52304 0 2086100 -403.52304 -403.52304 6.3700084e-07 -9.0053397e-06 1.4997771e-05 -4.0814291e-06 -403.52304 0 2086200 -403.52304 -403.52304 -4.2875881e-09 6.9935409e-09 -2.4264269e-08 4.4079643e-09 -403.52304 0 2086230 -403.52304 -403.52304 3.2071222e-08 3.4017072e-08 2.8447955e-08 3.3748639e-08 -403.52304 0 Loop time of 19.6117 on 1 procs for 933 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.522665123 -403.523038494 -403.523038494 Force two-norm initial, final = 0.362798 7.06551e-11 Force max component initial, final = 0.325004 2.91235e-11 Final line search alpha, max atom move = 1 2.91235e-11 Iterations, force evaluations = 933 1866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.797 | 16.797 | 16.797 | 0.0 | 85.65 Neigh | 0.74427 | 0.74427 | 0.74427 | 0.0 | 3.80 Comm | 0.63517 | 0.63517 | 0.63517 | 0.0 | 3.24 Output | 0.0004971 | 0.0004971 | 0.0004971 | 0.0 | 0.00 Modify | 0.0020993 | 0.0020993 | 0.0020993 | 0.0 | 0.01 Other | | 1.432 | | | 7.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 Neighbor list builds = 94 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2086230 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2086230 -403.51302 -403.51302 26.483416 -22.234886 -13.711629 115.39676 -403.51302 0 2086300 -403.51306 -403.51306 -5.1971225 -9.0274195 -5.3271687 -1.2367792 -403.51306 0 2086400 -403.51306 -403.51306 -0.36148839 -0.3390927 -1.4286063 0.68323379 -403.51306 0 2086500 -403.51306 -403.51306 -0.10773482 0.054000152 -0.19814096 -0.17906364 -403.51306 0 2086600 -403.51306 -403.51306 -0.042227173 0.02733901 -0.00046976704 -0.15355076 -403.51306 0 2086700 -403.51306 -403.51306 0.00034686643 -6.2915324e-05 -5.3356497e-05 0.0011568711 -403.51306 0 2086800 -403.51306 -403.51306 -1.1159507e-06 -1.0045211e-06 -9.3921783e-07 -1.4041132e-06 -403.51306 0 2086900 -403.51306 -403.51306 -5.7531651e-07 -6.2049559e-07 -7.4850776e-07 -3.5694618e-07 -403.51306 0 2086949 -403.51306 -403.51306 -1.2784272e-08 -9.9948771e-09 -2.7612308e-09 -2.5596707e-08 -403.51306 0 Loop time of 14.5313 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 = energy tolerance Energy initial, next-to-last, final = -403.51301861 -403.513059464 -403.513059464 Force two-norm initial, final = 0.106905 2.45602e-11 Force max component initial, final = 0.0987915 2.19133e-11 Final line search alpha, max atom move = 1 2.19133e-11 Iterations, force evaluations = 719 1438 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.091 | 13.091 | 13.091 | 0.0 | 90.09 Neigh | 0.087659 | 0.087659 | 0.087659 | 0.0 | 0.60 Comm | 0.28136 | 0.28136 | 0.28136 | 0.0 | 1.94 Output | 0.00034833 | 0.00034833 | 0.00034833 | 0.0 | 0.00 Modify | 0.0016181 | 0.0016181 | 0.0016181 | 0.0 | 0.01 Other | | 1.069 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43268 ave 43268 max 43268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43268 Ave neighs/atom = 373 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 : 2086949 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2086949 -403.5303 -403.5303 -38.020642 72.204753 -0.93681233 -185.32987 -403.5303 0 2087000 -403.53039 -403.53039 -1.3822901 18.85958 -12.469204 -10.537246 -403.53039 0 2087100 -403.5304 -403.5304 4.1658073 7.935899 4.1027389 0.45878409 -403.5304 0 2087200 -403.5304 -403.5304 0.50403899 3.1057405 -0.61148867 -0.9821349 -403.5304 0 2087300 -403.5304 -403.5304 -0.17434272 -0.29317013 -0.033773386 -0.19608464 -403.5304 0 2087400 -403.5304 -403.5304 0.066350888 0.038989773 0.025195745 0.13486714 -403.5304 0 2087500 -403.5304 -403.5304 -0.037451938 -0.029280234 -0.011634678 -0.071440902 -403.5304 0 2087600 -403.5304 -403.5304 -0.0026863728 -0.004247757 -0.0042025544 0.00039119314 -403.5304 0 2087700 -403.5304 -403.5304 -4.6825903e-05 -3.7410111e-05 0.00044062473 -0.00054369233 -403.5304 0 2087800 -403.5304 -403.5304 1.2335196e-08 7.1276174e-08 -1.0330701e-07 6.903642e-08 -403.5304 0 2087891 -403.5304 -403.5304 2.2634759e-08 3.4431986e-08 1.0542863e-08 2.2929428e-08 -403.5304 0 Loop time of 19.2687 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 = -403.530300675 -403.530400803 -403.530400803 Force two-norm initial, final = 0.177897 3.70347e-11 Force max component initial, final = 0.158665 2.9476e-11 Final line search alpha, max atom move = 1 2.9476e-11 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.222 | 17.222 | 17.222 | 0.0 | 89.38 Neigh | 0.38392 | 0.38392 | 0.38392 | 0.0 | 1.99 Comm | 0.4875 | 0.4875 | 0.4875 | 0.0 | 2.53 Output | 0.00042748 | 0.00042748 | 0.00042748 | 0.0 | 0.00 Modify | 0.0020628 | 0.0020628 | 0.0020628 | 0.0 | 0.01 Other | | 1.172 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43264 ave 43264 max 43264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43264 Ave neighs/atom = 372.966 Neighbor list builds = 44 Dangerous builds = 24 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2087891 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2087891 -403.57456 -403.57456 -86.904094 172.18097 14.558565 -447.45181 -403.57456 0 2087900 -403.57493 -403.57493 -69.984809 7.3708895 -126.05027 -91.275044 -403.57493 0 2088000 -403.57509 -403.57509 -15.458371 -33.357772 -13.978238 0.96089623 -403.57509 0 2088100 -403.57509 -403.57509 2.485865 1.8082472 3.5902366 2.0591111 -403.57509 0 2088200 -403.57509 -403.57509 0.63386296 0.12648968 1.0082795 0.76681964 -403.57509 0 2088300 -403.57509 -403.57509 -0.046214752 0.96817549 -1.0420444 -0.064775339 -403.57509 0 2088400 -403.57509 -403.57509 -0.066280765 -0.23249811 -0.16669863 0.20035444 -403.57509 0 2088500 -403.57509 -403.57509 -0.09258623 -0.065891228 -0.12278953 -0.089077932 -403.57509 0 2088600 -403.57509 -403.57509 -0.0018276073 0.032039253 -0.0080744651 -0.02944761 -403.57509 0 2088700 -403.57509 -403.57509 -3.506792e-07 -2.4341745e-05 4.8355885e-05 -2.5066177e-05 -403.57509 0 2088800 -403.57509 -403.57509 8.415165e-08 3.8303785e-07 -3.35466e-07 2.0488309e-07 -403.57509 0 2088900 -403.57509 -403.57509 -5.1122756e-09 -2.1693175e-08 1.3771438e-08 -7.4150898e-09 -403.57509 0 2088923 -403.57509 -403.57509 -7.3329421e-09 2.4015671e-09 -1.0738364e-08 -1.3662029e-08 -403.57509 0 Loop time of 21.2933 on 1 procs for 1032 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.574561002 -403.5750905 -403.5750905 Force two-norm initial, final = 0.427677 1.56222e-11 Force max component initial, final = 0.383058 1.16962e-11 Final line search alpha, max atom move = 1 1.16962e-11 Iterations, force evaluations = 1032 2064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.873 | 18.873 | 18.873 | 0.0 | 88.63 Neigh | 0.53178 | 0.53178 | 0.53178 | 0.0 | 2.50 Comm | 0.59576 | 0.59576 | 0.59576 | 0.0 | 2.80 Output | 0.00056744 | 0.00056744 | 0.00056744 | 0.0 | 0.00 Modify | 0.0023243 | 0.0023243 | 0.0023243 | 0.0 | 0.01 Other | | 1.29 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43284 ave 43284 max 43284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43284 Ave neighs/atom = 373.138 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 : 2088923 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2088923 -403.64506 -403.64506 -154.32519 249.96254 27.081626 -740.01973 -403.64506 0 2089000 -403.64638 -403.64638 18.538407 29.50517 29.140939 -3.0308888 -403.64638 0 2089100 -403.6464 -403.6464 4.4432173 7.8255024 1.9385182 3.5656313 -403.6464 0 2089200 -403.64641 -403.64641 -2.6062251 -2.0326181 -4.0499926 -1.7360647 -403.64641 0 2089300 -403.64641 -403.64641 -0.17323875 0.1188707 -0.25727 -0.38131695 -403.64641 0 2089400 -403.64641 -403.64641 -0.070721693 -0.17188038 -0.11173343 0.071448736 -403.64641 0 2089500 -403.64641 -403.64641 0.006678344 -0.015308398 -0.0088840458 0.044227475 -403.64641 0 2089565 -403.64641 -403.64641 -0.013936714 -0.02351638 -0.035478021 0.017184259 -403.64641 0 Loop time of 13.7615 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 = -403.645061671 -403.646409727 -403.646409727 Force two-norm initial, final = 0.695244 4.35205e-05 Force max component initial, final = 0.633464 3.0366e-05 Final line search alpha, max atom move = 1 3.0366e-05 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.709 | 11.709 | 11.709 | 0.0 | 85.09 Neigh | 0.77985 | 0.77985 | 0.77985 | 0.0 | 5.67 Comm | 0.32602 | 0.32602 | 0.32602 | 0.0 | 2.37 Output | 0.00027633 | 0.00027633 | 0.00027633 | 0.0 | 0.00 Modify | 0.062604 | 0.062604 | 0.062604 | 0.0 | 0.45 Other | | 0.8834 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7442 ave 7442 max 7442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43284 ave 43284 max 43284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43284 Ave neighs/atom = 373.138 Neighbor list builds = 106 Dangerous builds = 66 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2089565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2089565 -403.74077 -403.74077 -190.35741 347.80027 51.811997 -970.6845 -403.74077 0 2089600 -403.743 -403.743 -58.763411 -46.139744 -131.24864 1.0981478 -403.743 0 2089700 -403.74317 -403.74317 5.2461507 6.2013573 3.3361904 6.2009045 -403.74317 0 2089800 -403.74318 -403.74318 -2.567849 -8.191017 0.50916614 -0.021696081 -403.74318 0 2089900 -403.74318 -403.74318 -0.51467184 0.29720624 -1.7120669 -0.12915489 -403.74318 0 2090000 -403.74318 -403.74318 -1.0198689 -2.5353741 -2.0465385 1.5223058 -403.74318 0 2090100 -403.74318 -403.74318 0.25840877 -0.37364898 0.81342307 0.33545224 -403.74318 0 2090200 -403.74318 -403.74318 0.11705415 0.15633449 0.24171017 -0.046882205 -403.74318 0 2090300 -403.74318 -403.74318 0.0013005352 0.036228971 4.0488713e-05 -0.032367854 -403.74318 0 2090400 -403.74318 -403.74318 0.00058185437 0.00026655498 0.00098229409 0.00049671404 -403.74318 0 2090500 -403.74318 -403.74318 1.3060456e-09 1.1433152e-08 6.6241866e-09 -1.4139202e-08 -403.74318 0 2090588 -403.74318 -403.74318 -8.364628e-09 -1.2351806e-08 -1.4058675e-08 1.3165975e-09 -403.74318 0 Loop time of 21.7531 on 1 procs for 1023 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.740774775 -403.743182985 -403.743182985 Force two-norm initial, final = 0.919214 2.08589e-11 Force max component initial, final = 0.830783 1.20307e-11 Final line search alpha, max atom move = 1 1.20307e-11 Iterations, force evaluations = 1023 2046 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.733 | 18.733 | 18.733 | 0.0 | 86.12 Neigh | 1.2729 | 1.2729 | 1.2729 | 0.0 | 5.85 Comm | 0.53391 | 0.53391 | 0.53391 | 0.0 | 2.45 Output | 0.020806 | 0.020806 | 0.020806 | 0.0 | 0.10 Modify | 0.022716 | 0.022716 | 0.022716 | 0.0 | 0.10 Other | | 1.169 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7441 ave 7441 max 7441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43268 ave 43268 max 43268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43268 Ave neighs/atom = 373 Neighbor list builds = 152 Dangerous builds = 90 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2090588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2090588 -403.86018 -403.86018 -243.69074 405.5869 73.478817 -1210.1379 -403.86018 0 2090600 -403.86317 -403.86317 -28.67987 58.438331 86.34151 -230.81945 -403.86317 0 2090700 -403.8639 -403.8639 -5.8963352 -6.5212897 -6.6196467 -4.5480693 -403.8639 0 2090800 -403.86393 -403.86393 1.5954898 1.6574656 1.9670805 1.1619234 -403.86393 0 2090900 -403.86394 -403.86394 -5.9444245 -4.1416025 -5.0369344 -8.6547366 -403.86394 0 2091000 -403.86394 -403.86394 -0.82036438 -0.69381574 -0.85039553 -0.91688187 -403.86394 0 2091100 -403.86394 -403.86394 0.043232107 -0.81000125 0.31109454 0.62860303 -403.86394 0 2091200 -403.86394 -403.86394 0.013777828 0.014312717 -0.15871012 0.18573088 -403.86394 0 2091300 -403.86394 -403.86394 -0.0023413751 -0.0036242737 -0.016888635 0.013488784 -403.86394 0 2091315 -403.86394 -403.86394 -0.013471053 0.039278913 -0.022565314 -0.057126759 -403.86394 0 Loop time of 15.6918 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 = -403.860181199 -403.863937822 -403.863937822 Force two-norm initial, final = 1.13802 8.23795e-05 Force max component initial, final = 1.03552 4.88885e-05 Final line search alpha, max atom move = 1 4.88885e-05 Iterations, force evaluations = 727 1454 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.178 | 13.178 | 13.178 | 0.0 | 83.98 Neigh | 1.1159 | 1.1159 | 1.1159 | 0.0 | 7.11 Comm | 0.46673 | 0.46673 | 0.46673 | 0.0 | 2.97 Output | 0.00041747 | 0.00041747 | 0.00041747 | 0.0 | 0.00 Modify | 0.0016329 | 0.0016329 | 0.0016329 | 0.0 | 0.01 Other | | 0.9287 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7421 ave 7421 max 7421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43260 ave 43260 max 43260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43260 Ave neighs/atom = 372.931 Neighbor list builds = 133 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 : 2091315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2091315 -404.00132 -404.00132 -279.70519 459.37094 102.22673 -1400.7132 -404.00132 0 2091400 -404.00631 -404.00631 57.621282 72.651967 82.326746 17.885133 -404.00631 0 2091500 -404.00645 -404.00645 -10.408805 -25.941593 -31.976606 26.691785 -404.00645 0 2091600 -404.00649 -404.00649 4.9483055 -4.7577033 15.64865 3.9539694 -404.00649 0 2091700 -404.0065 -404.0065 6.2934558 6.4265432 7.2199817 5.2338426 -404.0065 0 2091800 -404.0065 -404.0065 -0.2197668 -2.3050919 -1.3450595 2.990851 -404.0065 0 2091900 -404.0065 -404.0065 -0.2074391 -0.89671453 -1.0507116 1.3251088 -404.0065 0 2092000 -404.0065 -404.0065 -0.17332612 0.037659732 0.050947167 -0.60858527 -404.0065 0 2092100 -404.0065 -404.0065 0.17266301 0.04860541 0.13921211 0.33017151 -404.0065 0 2092200 -404.0065 -404.0065 -0.094913922 -0.097635133 -0.10965049 -0.077456144 -404.0065 0 2092224 -404.0065 -404.0065 0.016452152 0.027879484 -0.070731678 0.09220865 -404.0065 0 Loop time of 20.0039 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 = -404.001322392 -404.006498148 -404.006498148 Force two-norm initial, final = 1.31619 0.000122144 Force max component initial, final = 1.1983 7.88941e-05 Final line search alpha, max atom move = 1 7.88941e-05 Iterations, force evaluations = 909 1818 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.408 | 16.408 | 16.408 | 0.0 | 82.03 Neigh | 1.7502 | 1.7502 | 1.7502 | 0.0 | 8.75 Comm | 0.62459 | 0.62459 | 0.62459 | 0.0 | 3.12 Output | 0.00044036 | 0.00044036 | 0.00044036 | 0.0 | 0.00 Modify | 0.002044 | 0.002044 | 0.002044 | 0.0 | 0.01 Other | | 1.218 | | | 6.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7412 ave 7412 max 7412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43232 ave 43232 max 43232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43232 Ave neighs/atom = 372.69 Neighbor list builds = 208 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 : 2092224 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2092224 -404.1613 -404.1613 -312.56497 478.60313 132.37015 -1548.6682 -404.1613 0 2092300 -404.16752 -404.16752 15.209496 -36.785505 -39.084804 121.4988 -404.16752 0 2092400 -404.16781 -404.16781 -13.77352 -23.714679 -8.3235014 -9.2823795 -404.16781 0 2092500 -404.16782 -404.16782 -0.4377569 2.2750215 -1.1053543 -2.4829379 -404.16782 0 2092600 -404.16782 -404.16782 0.13609074 1.5482746 0.31397016 -1.4539725 -404.16782 0 2092700 -404.16782 -404.16782 -0.65210777 0.13386939 -1.5913696 -0.49882305 -404.16782 0 2092800 -404.16782 -404.16782 -0.22843217 0.34287227 -0.59909793 -0.42907085 -404.16782 0 2092900 -404.16782 -404.16782 0.00054185355 0.019965143 0.029764631 -0.048104214 -404.16782 0 2093000 -404.16782 -404.16782 -0.021970039 0.013286915 0.025165439 -0.10436247 -404.16782 0 2093100 -404.16782 -404.16782 0.0036360429 0.0046790898 0.0038684677 0.0023605712 -404.16782 0 2093118 -404.16782 -404.16782 -2.2142669e-05 -0.0070540426 0.0046744808 0.0023131338 -404.16782 0 Loop time of 19.7527 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 = -404.161297355 -404.16782364 -404.16782364 Force two-norm initial, final = 1.45011 9.00175e-06 Force max component initial, final = 1.3245 6.02973e-06 Final line search alpha, max atom move = 1 6.02973e-06 Iterations, force evaluations = 894 1788 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.238 | 16.238 | 16.238 | 0.0 | 82.21 Neigh | 1.756 | 1.756 | 1.756 | 0.0 | 8.89 Comm | 0.43924 | 0.43924 | 0.43924 | 0.0 | 2.22 Output | 0.00043702 | 0.00043702 | 0.00043702 | 0.0 | 0.00 Modify | 0.042814 | 0.042814 | 0.042814 | 0.0 | 0.22 Other | | 1.276 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7412 ave 7412 max 7412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43240 ave 43240 max 43240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43240 Ave neighs/atom = 372.759 Neighbor list builds = 210 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 : 2093118 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2093118 -404.33559 -404.33559 -341.88102 453.1932 170.46035 -1649.2966 -404.33559 0 2093200 -404.34292 -404.34292 -41.943568 -11.065436 -38.69816 -76.067107 -404.34292 0 2093300 -404.34319 -404.34319 -18.551705 -25.08273 -29.402117 -1.1702673 -404.34319 0 2093400 -404.34322 -404.34322 1.3480628 5.1310751 -1.4746905 0.38780363 -404.34322 0 2093500 -404.34323 -404.34323 1.8232317 2.6393394 1.2957919 1.5345639 -404.34323 0 2093600 -404.34323 -404.34323 -0.19242702 -0.58374906 -0.42233535 0.42880337 -404.34323 0 2093700 -404.34323 -404.34323 -0.024880716 0.29836393 -0.019098238 -0.35390784 -404.34323 0 2093800 -404.34323 -404.34323 -0.01494399 -0.042951274 -0.10173452 0.099853825 -404.34323 0 2093894 -404.34323 -404.34323 -0.062317705 -0.024666323 -0.025865881 -0.13642091 -404.34323 0 Loop time of 18.013 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 = -404.335587602 -404.343226864 -404.343226864 Force two-norm initial, final = 1.53463 0.000122194 Force max component initial, final = 1.41011 0.000116659 Final line search alpha, max atom move = 1 0.000116659 Iterations, force evaluations = 776 1552 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.959 | 13.959 | 13.959 | 0.0 | 77.49 Neigh | 2.048 | 2.048 | 2.048 | 0.0 | 11.37 Comm | 0.59707 | 0.59707 | 0.59707 | 0.0 | 3.31 Output | 0.00033665 | 0.00033665 | 0.00033665 | 0.0 | 0.00 Modify | 0.018059 | 0.018059 | 0.018059 | 0.0 | 0.10 Other | | 1.391 | | | 7.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7403 ave 7403 max 7403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43252 ave 43252 max 43252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43252 Ave neighs/atom = 372.862 Neighbor list builds = 271 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 : 2093894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2093894 -404.51808 -404.51808 -334.07868 454.84732 223.24685 -1680.3302 -404.51808 0 2093900 -404.52349 -404.52349 -141.98253 -50.499869 -355.03797 -20.409743 -404.52349 0 2094000 -404.52619 -404.52619 37.935943 135.17645 -17.307617 -4.0610046 -404.52619 0 2094100 -404.52632 -404.52632 -7.4411644 13.918966 -35.515821 -0.72663767 -404.52632 0 2094200 -404.52633 -404.52633 -1.4950508 -4.2991206 3.1791189 -3.3651507 -404.52633 0 2094300 -404.52633 -404.52633 0.83065532 0.39153287 -0.37604583 2.4764789 -404.52633 0 2094400 -404.52633 -404.52633 -0.36012244 -2.2809092 0.55508974 0.64545215 -404.52633 0 2094500 -404.52633 -404.52633 -0.019967466 -0.056152403 -0.026856506 0.023106511 -404.52633 0 2094600 -404.52633 -404.52633 -0.0021517389 -0.0027045795 0.0046792663 -0.0084299035 -404.52633 0 2094700 -404.52633 -404.52633 0.00089405777 0.00080154138 0.0021729983 -0.00029236634 -404.52633 0 2094800 -404.52633 -404.52633 -9.9241227e-06 -1.534279e-05 -1.4891733e-06 -1.2940405e-05 -404.52633 0 2094900 -404.52633 -404.52633 3.9717069e-08 5.2314996e-08 -2.5733415e-10 6.7093545e-08 -404.52633 0 2094912 -404.52633 -404.52633 -1.6344788e-08 -1.19034e-08 2.5485628e-08 -6.2616592e-08 -404.52633 0 Loop time of 21.9655 on 1 procs for 1018 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.518082736 -404.526334801 -404.526334801 Force two-norm initial, final = 1.56809 6.84108e-11 Force max component initial, final = 1.43615 5.35294e-11 Final line search alpha, max atom move = 1 5.35294e-11 Iterations, force evaluations = 1018 2036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.486 | 18.486 | 18.486 | 0.0 | 84.16 Neigh | 1.2619 | 1.2619 | 1.2619 | 0.0 | 5.74 Comm | 0.71916 | 0.71916 | 0.71916 | 0.0 | 3.27 Output | 0.0005722 | 0.0005722 | 0.0005722 | 0.0 | 0.00 Modify | 0.0023756 | 0.0023756 | 0.0023756 | 0.0 | 0.01 Other | | 1.496 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7403 ave 7403 max 7403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43332 ave 43332 max 43332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43332 Ave neighs/atom = 373.552 Neighbor list builds = 167 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 : 2094912 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2094912 -404.70132 -404.70132 -334.13703 380.88584 280.53093 -1663.8279 -404.70132 0 2095000 -404.7095 -404.7095 4.9135542 -107.35255 -45.567536 167.66075 -404.7095 0 2095100 -404.7096 -404.7096 -19.129749 -10.695508 -22.59716 -24.09658 -404.7096 0 2095200 -404.7096 -404.7096 -4.4299495 -3.3058063 -2.6511717 -7.3328705 -404.7096 0 2095300 -404.7096 -404.7096 2.2112321 0.67353793 1.6864741 4.2736843 -404.7096 0 2095400 -404.7096 -404.7096 -2.0936002 -1.1771525 -2.2029056 -2.9007427 -404.7096 0 2095500 -404.7096 -404.7096 -0.56014616 0.057964105 0.16885479 -1.9072574 -404.7096 0 2095600 -404.7096 -404.7096 0.0039950379 -0.00061436455 -0.0038414447 0.016440923 -404.7096 0 2095700 -404.7096 -404.7096 2.7652671e-06 -2.4919969e-06 -4.7696977e-06 1.5557496e-05 -404.7096 0 2095722 -404.7096 -404.7096 7.1707651e-07 4.6913249e-05 -1.6643973e-05 -2.8118047e-05 -404.7096 0 Loop time of 17.6837 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 = -404.701320688 -404.709604806 -404.709604806 Force two-norm initial, final = 1.54625 6.80906e-08 Force max component initial, final = 1.42157 4.0061e-08 Final line search alpha, max atom move = 1 4.0061e-08 Iterations, force evaluations = 810 1620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.968 | 14.968 | 14.968 | 0.0 | 84.64 Neigh | 1.3229 | 1.3229 | 1.3229 | 0.0 | 7.48 Comm | 0.42331 | 0.42331 | 0.42331 | 0.0 | 2.39 Output | 0.00038099 | 0.00038099 | 0.00038099 | 0.0 | 0.00 Modify | 0.0019259 | 0.0019259 | 0.0019259 | 0.0 | 0.01 Other | | 0.9669 | | | 5.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7385 ave 7385 max 7385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43352 ave 43352 max 43352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43352 Ave neighs/atom = 373.724 Neighbor list builds = 162 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 : 2095722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2095722 -404.87671 -404.87671 -316.34596 264.88879 346.94523 -1560.8719 -404.87671 0 2095800 -404.88411 -404.88411 8.0053483 29.068976 -42.205557 37.152626 -404.88411 0 2095900 -404.88417 -404.88417 5.444653 -1.3245389 4.948901 12.709597 -404.88417 0 2096000 -404.88418 -404.88418 -3.1954322 -4.5501914 -4.8652654 -0.1708399 -404.88418 0 2096100 -404.88418 -404.88418 2.5045925 4.9175138 3.4593208 -0.86305717 -404.88418 0 2096200 -404.88418 -404.88418 0.74270102 1.5714493 0.64231298 0.014340797 -404.88418 0 2096300 -404.88418 -404.88418 -0.11755501 -0.092645265 -0.04534727 -0.2146725 -404.88418 0 2096400 -404.88418 -404.88418 0.025802077 0.045486955 -0.025668202 0.057587479 -404.88418 0 2096424 -404.88418 -404.88418 0.0082552161 0.0014065124 0.020046086 0.0033130497 -404.88418 0 Loop time of 15.0526 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 = -404.876706564 -404.884177887 -404.884177887 Force two-norm initial, final = 1.44985 2.31281e-05 Force max component initial, final = 1.33319 1.7116e-05 Final line search alpha, max atom move = 1 1.7116e-05 Iterations, force evaluations = 702 1404 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.903 | 12.903 | 12.903 | 0.0 | 85.72 Neigh | 0.85526 | 0.85526 | 0.85526 | 0.0 | 5.68 Comm | 0.24898 | 0.24898 | 0.24898 | 0.0 | 1.65 Output | 0.00034475 | 0.00034475 | 0.00034475 | 0.0 | 0.00 Modify | 0.021988 | 0.021988 | 0.021988 | 0.0 | 0.15 Other | | 1.023 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7386 ave 7386 max 7386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43404 ave 43404 max 43404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43404 Ave neighs/atom = 374.172 Neighbor list builds = 110 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 : 2096424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2096424 -405.03428 -405.03428 -297.19599 78.137682 414.72821 -1384.4539 -405.03428 0 2096500 -405.04016 -405.04016 -30.08322 -69.304592 -13.88738 -7.0576879 -405.04016 0 2096600 -405.04029 -405.04029 -1.1725692 -9.2613283 2.1815712 3.5620496 -405.04029 0 2096700 -405.0403 -405.0403 -2.7608151 -6.108562 -1.4805612 -0.69332217 -405.0403 0 2096800 -405.0403 -405.0403 -8.2657929 -13.35156 -11.617943 0.17212391 -405.0403 0 2096900 -405.0403 -405.0403 -0.27135343 0.039017012 -0.53103768 -0.32203963 -405.0403 0 2097000 -405.0403 -405.0403 -0.075753299 -0.05537742 0.056379708 -0.22826218 -405.0403 0 2097100 -405.0403 -405.0403 -0.00011758336 0.0033933129 0.057426308 -0.061172371 -405.0403 0 2097122 -405.0403 -405.0403 -0.0771413 -0.18226906 -0.029496611 -0.019658232 -405.0403 0 Loop time of 14.9515 on 1 procs for 698 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.034280546 -405.040299819 -405.040299819 Force two-norm initial, final = 1.29448 0.000159531 Force max component initial, final = 1.18218 0.000155584 Final line search alpha, max atom move = 1 0.000155584 Iterations, force evaluations = 698 1396 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.844 | 12.844 | 12.844 | 0.0 | 85.91 Neigh | 0.91173 | 0.91173 | 0.91173 | 0.0 | 6.10 Comm | 0.36305 | 0.36305 | 0.36305 | 0.0 | 2.43 Output | 0.00032592 | 0.00032592 | 0.00032592 | 0.0 | 0.00 Modify | 0.0016088 | 0.0016088 | 0.0016088 | 0.0 | 0.01 Other | | 0.8306 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7397 ave 7397 max 7397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43380 ave 43380 max 43380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43380 Ave neighs/atom = 373.966 Neighbor list builds = 110 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 : 2097122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2097122 -405.16456 -405.16456 -237.50058 -86.653744 491.49402 -1117.342 -405.16456 0 2097200 -405.16847 -405.16847 76.863902 143.59386 10.429172 76.568669 -405.16847 0 2097300 -405.16866 -405.16866 -0.34144994 2.4607085 -2.1391742 -1.3458842 -405.16866 0 2097400 -405.16867 -405.16867 -7.2185318 -8.2160083 -5.6587742 -7.7808129 -405.16867 0 2097500 -405.16867 -405.16867 -2.5843562 -3.1829129 -3.0454307 -1.5247251 -405.16867 0 2097600 -405.16867 -405.16867 -0.065678279 0.07107445 0.12152522 -0.38963451 -405.16867 0 2097700 -405.16867 -405.16867 0.1133377 0.065077348 0.14379449 0.13114127 -405.16867 0 2097800 -405.16867 -405.16867 0.075890596 0.092464038 0.099293494 0.035914256 -405.16867 0 2097900 -405.16867 -405.16867 0.0036882567 0.0084185807 -0.0062159931 0.0088621825 -405.16867 0 2098000 -405.16867 -405.16867 -9.4375415e-07 -1.3461527e-06 -2.8007957e-06 1.3156859e-06 -405.16867 0 2098100 -405.16867 -405.16867 2.6122393e-07 -7.0081858e-09 7.8571496e-07 4.9650014e-09 -405.16867 0 2098110 -405.16867 -405.16867 -1.0989762e-07 -1.593779e-07 -9.6276299e-08 -7.4038676e-08 -405.16867 0 Loop time of 21.0832 on 1 procs for 988 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.164555896 -405.168671589 -405.168671589 Force two-norm initial, final = 1.0916 1.73518e-10 Force max component initial, final = 0.953854 1.36031e-10 Final line search alpha, max atom move = 1 1.36031e-10 Iterations, force evaluations = 988 1976 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.13 | 18.13 | 18.13 | 0.0 | 85.99 Neigh | 1.0823 | 1.0823 | 1.0823 | 0.0 | 5.13 Comm | 0.48155 | 0.48155 | 0.48155 | 0.0 | 2.28 Output | 0.00046635 | 0.00046635 | 0.00046635 | 0.0 | 0.00 Modify | 0.0022645 | 0.0022645 | 0.0022645 | 0.0 | 0.01 Other | | 1.387 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7388 ave 7388 max 7388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43376 ave 43376 max 43376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43376 Ave neighs/atom = 373.931 Neighbor list builds = 144 Dangerous builds = 94 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2098110 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2098110 -405.25981 -405.25981 -161.40447 -265.58702 553.8521 -772.47849 -405.25981 0 2098200 -405.262 -405.262 -33.060625 -27.187429 -79.162487 7.1680408 -405.262 0 2098300 -405.26204 -405.26204 0.6697491 -3.1241595 -1.0808686 6.2142754 -405.26204 0 2098400 -405.26205 -405.26205 -0.46827414 1.2104845 1.6932596 -4.3085665 -405.26205 0 2098500 -405.26205 -405.26205 -1.7746066 -1.4509206 -3.349909 -0.52299013 -405.26205 0 2098600 -405.26205 -405.26205 -0.26029198 -0.58854238 0.84201925 -1.0343528 -405.26205 0 2098700 -405.26205 -405.26205 0.1202981 0.063161082 0.078227368 0.21950584 -405.26205 0 2098800 -405.26205 -405.26205 -0.13222197 -0.088709409 -0.21351688 -0.094439611 -405.26205 0 2098900 -405.26205 -405.26205 0.015435505 0.022705194 0.013796142 0.0098051807 -405.26205 0 2099000 -405.26205 -405.26205 -0.00675009 -0.00098743145 -0.0080968103 -0.011166028 -405.26205 0 2099018 -405.26205 -405.26205 0.0031232845 0.0050756416 0.0027629534 0.0015312587 -405.26205 0 Loop time of 19.0192 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 = -405.259814052 -405.262046872 -405.262046872 Force two-norm initial, final = 0.873545 6.65006e-06 Force max component initial, final = 0.659321 4.33202e-06 Final line search alpha, max atom move = 1 4.33202e-06 Iterations, force evaluations = 908 1816 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.387 | 16.387 | 16.387 | 0.0 | 86.16 Neigh | 0.72088 | 0.72088 | 0.72088 | 0.0 | 3.79 Comm | 0.60694 | 0.60694 | 0.60694 | 0.0 | 3.19 Output | 0.00043774 | 0.00043774 | 0.00043774 | 0.0 | 0.00 Modify | 0.0021043 | 0.0021043 | 0.0021043 | 0.0 | 0.01 Other | | 1.302 | | | 6.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7388 ave 7388 max 7388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43356 ave 43356 max 43356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43356 Ave neighs/atom = 373.759 Neighbor list builds = 92 Dangerous builds = 54 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2099018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2099018 -405.31634 -405.31634 -110.32649 -448.86606 599.44762 -481.56102 -405.31634 0 2099100 -405.31723 -405.31723 -1.6166123 -15.68622 11.508558 -0.67217508 -405.31723 0 2099200 -405.31725 -405.31725 0.3533552 -2.3744823 -1.9927139 5.4272618 -405.31725 0 2099300 -405.31725 -405.31725 -3.5929567 -5.9009496 -2.6202652 -2.2576554 -405.31725 0 2099400 -405.31725 -405.31725 0.33859637 -0.38191583 -0.056089515 1.4537944 -405.31725 0 2099500 -405.31725 -405.31725 -0.032819451 -0.057050123 -0.015547282 -0.025860947 -405.31725 0 2099600 -405.31725 -405.31725 0.0013930005 0.0030572184 -0.0052658185 0.0063876017 -405.31725 0 2099700 -405.31725 -405.31725 -0.0029181608 -0.0053039639 -0.00070243734 -0.0027480813 -405.31725 0 2099800 -405.31725 -405.31725 -9.5408998e-07 -1.2603814e-06 -7.912613e-07 -8.1062725e-07 -405.31725 0 2099867 -405.31725 -405.31725 2.6570597e-09 -1.4025502e-09 1.2921915e-09 8.0815379e-09 -405.31725 0 Loop time of 17.6412 on 1 procs for 849 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.316336702 -405.317248002 -405.317248002 Force two-norm initial, final = 0.772576 8.71277e-12 Force max component initial, final = 0.511566 6.89739e-12 Final line search alpha, max atom move = 1 6.89739e-12 Iterations, force evaluations = 849 1701 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.138 | 15.138 | 15.138 | 0.0 | 85.81 Neigh | 0.63941 | 0.63941 | 0.63941 | 0.0 | 3.62 Comm | 0.43688 | 0.43688 | 0.43688 | 0.0 | 2.48 Output | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 0.00 Modify | 0.0019393 | 0.0019393 | 0.0019393 | 0.0 | 0.01 Other | | 1.425 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7388 ave 7388 max 7388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43339 ave 43339 max 43339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43339 Ave neighs/atom = 373.612 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2099867 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2099867 -405.33537 -405.33537 -30.668571 -565.56123 630.5737 -157.01818 -405.33537 0 2099900 -405.33572 -405.33572 12.228041 -4.36205 -7.9119065 48.958081 -405.33572 0 2100000 -405.33573 -405.33573 0.21664989 3.0038174 -2.3710523 0.017184634 -405.33573 0 2100100 -405.33573 -405.33573 -0.13081052 1.2075761 -1.018919 -0.58108862 -405.33573 0 2100200 -405.33573 -405.33573 -0.02248274 0.014271335 -0.12814249 0.046422938 -405.33573 0 2100300 -405.33573 -405.33573 -0.087900248 0.29443313 -0.38182971 -0.17630416 -405.33573 0 2100400 -405.33573 -405.33573 -0.032539376 -0.039470303 -0.03731053 -0.020837296 -405.33573 0 2100500 -405.33573 -405.33573 0.095683569 0.10694624 0.091174785 0.088929678 -405.33573 0 2100600 -405.33573 -405.33573 0.0070798594 0.0073603612 0.0065032557 0.0073759612 -405.33573 0 2100700 -405.33573 -405.33573 -3.0527551e-07 1.0712363e-06 7.6580934e-07 -2.7528721e-06 -405.33573 0 2100800 -405.33573 -405.33573 -1.3117035e-08 -1.0852091e-08 -1.633009e-08 -1.2168925e-08 -405.33573 0 2100818 -405.33573 -405.33573 6.787484e-10 9.9394487e-10 6.3287781e-09 -5.2864777e-09 -405.33573 0 Loop time of 19.2091 on 1 procs for 951 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.335368773 -405.335732805 -405.335732805 Force two-norm initial, final = 0.736923 9.73013e-12 Force max component initial, final = 0.538084 5.39822e-12 Final line search alpha, max atom move = 1 5.39822e-12 Iterations, force evaluations = 951 1902 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.121 | 17.121 | 17.121 | 0.0 | 89.13 Neigh | 0.27955 | 0.27955 | 0.27955 | 0.0 | 1.46 Comm | 0.42876 | 0.42876 | 0.42876 | 0.0 | 2.23 Output | 0.020944 | 0.020944 | 0.020944 | 0.0 | 0.11 Modify | 0.0021658 | 0.0021658 | 0.0021658 | 0.0 | 0.01 Other | | 1.357 | | | 7.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7397 ave 7397 max 7397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43331 ave 43331 max 43331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43331 Ave neighs/atom = 373.543 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 : 2100818 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2100818 -405.32257 -405.32257 48.778617 -662.29055 651.67163 156.95477 -405.32257 0 2100900 -405.32284 -405.32284 1.7527553 -3.5177695 7.7910527 0.98498271 -405.32284 0 2101000 -405.32284 -405.32284 -0.74935313 -1.4486375 -0.55545665 -0.24396528 -405.32284 0 2101100 -405.32284 -405.32284 -0.21270803 -0.058917826 -0.41455095 -0.16465532 -405.32284 0 2101200 -405.32284 -405.32284 0.00098703306 -0.0095894115 0.0064897748 0.0060607359 -405.32284 0 2101300 -405.32284 -405.32284 4.3067894e-06 -9.4871651e-05 -1.1318924e-05 0.00011911094 -405.32284 0 2101400 -405.32284 -405.32284 -1.6963449e-07 2.4636927e-07 -7.8391248e-07 2.8639749e-08 -405.32284 0 2101500 -405.32284 -405.32284 1.0065344e-08 -8.8707733e-09 4.1042288e-08 -1.9754814e-09 -405.32284 0 2101530 -405.32284 -405.32284 4.2798071e-09 7.9103942e-09 -1.2261655e-08 1.7190682e-08 -405.32284 0 Loop time of 14.2695 on 1 procs for 712 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.32257457 -405.322842673 -405.322842673 Force two-norm initial, final = 0.805127 1.93678e-11 Force max component initial, final = 0.565196 1.46702e-11 Final line search alpha, max atom move = 1 1.46702e-11 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.762 | 12.762 | 12.762 | 0.0 | 89.43 Neigh | 0.1363 | 0.1363 | 0.1363 | 0.0 | 0.96 Comm | 0.40286 | 0.40286 | 0.40286 | 0.0 | 2.82 Output | 0.020738 | 0.020738 | 0.020738 | 0.0 | 0.15 Modify | 0.0016317 | 0.0016317 | 0.0016317 | 0.0 | 0.01 Other | | 0.9463 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7397 ave 7397 max 7397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 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 : 2101530 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2101530 -405.28583 -405.28583 53.763384 -744.51508 620.75024 285.05499 -405.28583 0 2101600 -405.28636 -405.28636 -2.4269964 -12.3794 -14.658281 19.756692 -405.28636 0 2101700 -405.28637 -405.28637 -1.09321 0.87766098 -3.6462478 -0.5110433 -405.28637 0 2101800 -405.28637 -405.28637 -0.51891177 0.79466833 -2.0214923 -0.32991137 -405.28637 0 2101900 -405.28637 -405.28637 0.26012302 0.41847005 -0.26989874 0.63179774 -405.28637 0 2102000 -405.28637 -405.28637 -0.27266918 -0.37259062 -0.13826588 -0.30715103 -405.28637 0 2102100 -405.28637 -405.28637 0.0036963262 0.2383282 -0.020460499 -0.20677872 -405.28637 0 2102200 -405.28637 -405.28637 -0.025412929 0.20774578 -0.138035 -0.14594956 -405.28637 0 2102258 -405.28637 -405.28637 -0.0014764725 0.049252379 0.0066969807 -0.060378777 -405.28637 0 Loop time of 15.1164 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 = -405.285827468 -405.286373945 -405.286373945 Force two-norm initial, final = 0.867287 7.37771e-05 Force max component initial, final = 0.635388 5.15253e-05 Final line search alpha, max atom move = 1 5.15253e-05 Iterations, force evaluations = 728 1456 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.301 | 13.301 | 13.301 | 0.0 | 87.99 Neigh | 0.45922 | 0.45922 | 0.45922 | 0.0 | 3.04 Comm | 0.33743 | 0.33743 | 0.33743 | 0.0 | 2.23 Output | 0.00035381 | 0.00035381 | 0.00035381 | 0.0 | 0.00 Modify | 0.018015 | 0.018015 | 0.018015 | 0.0 | 0.12 Other | | 1.001 | | | 6.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7424 ave 7424 max 7424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43354 ave 43354 max 43354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43354 Ave neighs/atom = 373.741 Neighbor list builds = 66 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2102258 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2102258 -405.30673 -405.30673 -37.600797 -2.0118826 37.712151 -148.50266 -405.30673 0 2102300 -405.30683 -405.30683 -15.7271 -1.7229934 -23.504684 -21.953622 -405.30683 0 2102400 -405.30684 -405.30684 -0.34269262 -3.9932067 -2.025135 4.9902639 -405.30684 0 2102500 -405.30684 -405.30684 0.17438897 1.2085633 -0.20006797 -0.48532847 -405.30684 0 2102600 -405.30684 -405.30684 -0.059385244 0.13823032 -0.54275029 0.22636424 -405.30684 0 2102700 -405.30684 -405.30684 -0.027789141 -0.079617201 0.038672295 -0.042422516 -405.30684 0 2102800 -405.30684 -405.30684 -0.050517771 -0.031711866 -0.06335914 -0.056482308 -405.30684 0 2102900 -405.30684 -405.30684 -0.0095349185 -0.015470551 -0.0053607841 -0.0077734208 -405.30684 0 2103000 -405.30684 -405.30684 0.0020097935 0.0013797521 0.0025768089 0.0020728194 -405.30684 0 2103090 -405.30684 -405.30684 -8.1963714e-09 -1.2000612e-09 9.389987e-09 -3.277904e-08 -405.30684 0 Loop time of 16.9495 on 1 procs for 832 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.306729424 -405.306837935 -405.306837935 Force two-norm initial, final = 0.140578 2.99244e-11 Force max component initial, final = 0.126742 2.79766e-11 Final line search alpha, max atom move = 1 2.79766e-11 Iterations, force evaluations = 832 1664 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.219 | 15.219 | 15.219 | 0.0 | 89.79 Neigh | 0.32387 | 0.32387 | 0.32387 | 0.0 | 1.91 Comm | 0.27366 | 0.27366 | 0.27366 | 0.0 | 1.61 Output | 0.00040603 | 0.00040603 | 0.00040603 | 0.0 | 0.00 Modify | 0.00192 | 0.00192 | 0.00192 | 0.0 | 0.01 Other | | 1.131 | | | 6.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7424 ave 7424 max 7424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43362 ave 43362 max 43362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43362 Ave neighs/atom = 373.81 Neighbor list builds = 39 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2103090 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2103090 -405.25762 -405.25762 83.407878 -741.88691 570.43177 421.67877 -405.25762 0 2103100 -405.25824 -405.25824 -133.69644 44.474218 -215.20444 -230.35909 -405.25824 0 2103200 -405.25839 -405.25839 -7.8268405 -14.536256 -3.3593272 -5.5849388 -405.25839 0 2103300 -405.25839 -405.25839 1.0006326 -0.99674564 2.4461184 1.5525249 -405.25839 0 2103400 -405.25839 -405.25839 -0.040037141 -0.29410137 1.7842508 -1.6102608 -405.25839 0 2103500 -405.25839 -405.25839 -0.11709621 0.36029154 -0.33437249 -0.37720769 -405.25839 0 2103600 -405.25839 -405.25839 0.045142787 -0.038413853 0.21694616 -0.043103945 -405.25839 0 2103700 -405.25839 -405.25839 -0.0076002671 -0.0079801415 -0.024104422 0.0092837621 -405.25839 0 2103800 -405.25839 -405.25839 5.6435948e-06 4.0070298e-05 -4.8174352e-05 2.5034838e-05 -405.25839 0 2103823 -405.25839 -405.25839 -0.0029378359 0.0029861514 0.0023778265 -0.014177486 -405.25839 0 Loop time of 15.0993 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 = energy tolerance Energy initial, next-to-last, final = -405.257622631 -405.2583896 -405.2583896 Force two-norm initial, final = 0.884511 1.25747e-05 Force max component initial, final = 0.633152 1.20984e-05 Final line search alpha, max atom move = 1 1.20984e-05 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.358 | 13.358 | 13.358 | 0.0 | 88.46 Neigh | 0.49887 | 0.49887 | 0.49887 | 0.0 | 3.30 Comm | 0.34807 | 0.34807 | 0.34807 | 0.0 | 2.31 Output | 0.00038958 | 0.00038958 | 0.00038958 | 0.0 | 0.00 Modify | 0.0017393 | 0.0017393 | 0.0017393 | 0.0 | 0.01 Other | | 0.8927 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7423 ave 7423 max 7423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43382 ave 43382 max 43382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43382 Ave neighs/atom = 373.983 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 : 2103823 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2103823 -405.20309 -405.20309 92.90214 -679.25848 514.01571 443.9492 -405.20309 0 2103900 -405.20394 -405.20394 11.046941 3.5221511 14.211021 15.407652 -405.20394 0 2104000 -405.20395 -405.20395 2.8231371 2.9252592 4.2525979 1.2915543 -405.20395 0 2104100 -405.20395 -405.20395 1.1116389 0.84615746 0.19640971 2.2923495 -405.20395 0 2104200 -405.20395 -405.20395 -0.15409537 -0.16081268 -0.31753859 0.016065169 -405.20395 0 2104300 -405.20395 -405.20395 -0.19636305 -0.051164955 -0.32309386 -0.21483034 -405.20395 0 2104400 -405.20395 -405.20395 -0.027515954 0.027889219 -0.094616404 -0.015820677 -405.20395 0 2104500 -405.20395 -405.20395 0.0011681163 0.0015833883 0.0019036077 1.7352805e-05 -405.20395 0 2104600 -405.20395 -405.20395 -1.4119172e-09 1.1249142e-10 8.2334665e-10 -5.1715896e-09 -405.20395 0 2104660 -405.20395 -405.20395 1.5334593e-08 5.1730649e-09 2.9164399e-08 1.1666316e-08 -405.20395 0 Loop time of 17.5316 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 = -405.203087889 -405.203950846 -405.203950846 Force two-norm initial, final = 0.831127 2.77649e-11 Force max component initial, final = 0.579743 2.48872e-11 Final line search alpha, max atom move = 1 2.48872e-11 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.281 | 15.281 | 15.281 | 0.0 | 87.16 Neigh | 0.70794 | 0.70794 | 0.70794 | 0.0 | 4.04 Comm | 0.61476 | 0.61476 | 0.61476 | 0.0 | 3.51 Output | 0.0003736 | 0.0003736 | 0.0003736 | 0.0 | 0.00 Modify | 0.022388 | 0.022388 | 0.022388 | 0.0 | 0.13 Other | | 0.9047 | | | 5.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7422 ave 7422 max 7422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 Neighbor list builds = 88 Dangerous builds = 48 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2104660 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2104660 -405.15061 -405.15061 102.70406 -580.06299 424.39531 463.77985 -405.15061 0 2104700 -405.15135 -405.15135 -1.0906625 4.5252675 5.9606879 -13.757943 -405.15135 0 2104800 -405.15138 -405.15138 -0.79086638 -0.74477922 2.85738 -4.4852 -405.15138 0 2104900 -405.15138 -405.15138 0.64516679 -0.18417345 0.67050449 1.4491693 -405.15138 0 2105000 -405.15138 -405.15138 -0.11373328 -0.17512792 -0.0041610031 -0.16191091 -405.15138 0 2105100 -405.15138 -405.15138 -0.0012274925 -0.0023831675 -0.0013930374 9.3727392e-05 -405.15138 0 2105200 -405.15138 -405.15138 -6.4898095e-06 0.00013262511 -0.00011157457 -4.0519965e-05 -405.15138 0 2105300 -405.15138 -405.15138 -3.4440923e-06 -3.797393e-06 -3.2602477e-06 -3.2746362e-06 -405.15138 0 2105400 -405.15138 -405.15138 9.5550214e-09 -3.0412706e-09 3.6539453e-08 -4.8331179e-09 -405.15138 0 2105500 -405.15138 -405.15138 1.0281437e-08 2.5097851e-08 -9.247249e-09 1.4993708e-08 -405.15138 0 2105527 -405.15138 -405.15138 -4.5987536e-09 -1.3590559e-08 2.9001048e-09 -3.1058066e-09 -405.15138 0 Loop time of 17.7434 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 = -405.150614101 -405.151380367 -405.151380367 Force two-norm initial, final = 0.741906 1.29763e-11 Force max component initial, final = 0.495118 1.16046e-11 Final line search alpha, max atom move = 1 1.16046e-11 Iterations, force evaluations = 867 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.699 | 15.699 | 15.699 | 0.0 | 88.48 Neigh | 0.38277 | 0.38277 | 0.38277 | 0.0 | 2.16 Comm | 0.41528 | 0.41528 | 0.41528 | 0.0 | 2.34 Output | 0.00044537 | 0.00044537 | 0.00044537 | 0.0 | 0.00 Modify | 0.0020089 | 0.0020089 | 0.0020089 | 0.0 | 0.01 Other | | 1.244 | | | 7.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43414 ave 43414 max 43414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43414 Ave neighs/atom = 374.259 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 : 2105527 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2105527 -405.10653 -405.10653 105.98475 -424.88757 334.85614 407.98569 -405.10653 0 2105600 -405.10706 -405.10706 -7.1504713 -0.18665031 -4.3299468 -16.934817 -405.10706 0 2105700 -405.10707 -405.10707 3.6080512 3.1912439 2.0325065 5.6004034 -405.10707 0 2105800 -405.10707 -405.10707 0.21848504 0.25205121 0.94817625 -0.54477234 -405.10707 0 2105900 -405.10707 -405.10707 0.028527846 -0.17428444 0.13967485 0.12019313 -405.10707 0 2106000 -405.10707 -405.10707 -0.15283266 -0.27809512 -0.044301788 -0.13610108 -405.10707 0 2106100 -405.10707 -405.10707 0.18729871 0.2289812 0.17611501 0.15679992 -405.10707 0 2106200 -405.10707 -405.10707 0.028868347 0.033515959 -0.0039399251 0.057029006 -405.10707 0 2106300 -405.10707 -405.10707 -0.00020614213 -0.0015556868 -0.001280995 0.0022182554 -405.10707 0 2106400 -405.10707 -405.10707 -1.4921778e-06 3.3486473e-06 -6.6922506e-06 -1.1329301e-06 -405.10707 0 2106500 -405.10707 -405.10707 4.414695e-07 5.7283123e-07 3.3140313e-07 4.2017415e-07 -405.10707 0 2106572 -405.10707 -405.10707 -2.5271946e-09 -7.4545616e-10 -3.1762399e-09 -3.6598877e-09 -405.10707 0 Loop time of 21.4692 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 = -405.106530971 -405.107070185 -405.107070185 Force two-norm initial, final = 0.589021 4.61163e-12 Force max component initial, final = 0.362696 3.124e-12 Final line search alpha, max atom move = 1 3.124e-12 Iterations, force evaluations = 1045 2090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.914 | 18.914 | 18.914 | 0.0 | 88.10 Neigh | 0.52222 | 0.52222 | 0.52222 | 0.0 | 2.43 Comm | 0.51835 | 0.51835 | 0.51835 | 0.0 | 2.41 Output | 0.00052309 | 0.00052309 | 0.00052309 | 0.0 | 0.00 Modify | 0.02281 | 0.02281 | 0.02281 | 0.0 | 0.11 Other | | 1.491 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43410 ave 43410 max 43410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43410 Ave neighs/atom = 374.224 Neighbor list builds = 70 Dangerous builds = 38 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2106572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2106572 -405.0757 -405.0757 67.949958 -292.76477 210.57025 286.0444 -405.0757 0 2106600 -405.07594 -405.07594 -2.0248834 4.5898548 -8.3194114 -2.3450936 -405.07594 0 2106700 -405.07596 -405.07596 -0.25333609 4.3697221 -1.1456727 -3.9840576 -405.07596 0 2106800 -405.07596 -405.07596 -0.0073840696 -2.0530321 -0.97870401 3.0095839 -405.07596 0 2106900 -405.07596 -405.07596 0.056097304 0.15178056 0.10246932 -0.085957969 -405.07596 0 2107000 -405.07596 -405.07596 0.019828363 -0.1902062 0.033736826 0.21595446 -405.07596 0 2107100 -405.07596 -405.07596 0.027383393 0.039465513 0.014678798 0.028005867 -405.07596 0 2107200 -405.07596 -405.07596 0.062673262 0.056022973 0.076117363 0.055879449 -405.07596 0 2107300 -405.07596 -405.07596 -0.00022250011 -6.1793004e-05 0.00060932888 -0.0012150362 -405.07596 0 2107400 -405.07596 -405.07596 -5.0071129e-08 2.6090655e-06 -2.5419035e-06 -2.1737539e-07 -405.07596 0 2107500 -405.07596 -405.07596 -1.3819994e-08 8.9844676e-10 -5.3527293e-09 -3.7005698e-08 -405.07596 0 2107569 -405.07596 -405.07596 -1.7296977e-08 -1.1814433e-08 -1.8288337e-08 -2.1788162e-08 -405.07596 0 Loop time of 20.375 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 = -405.075696978 -405.075958843 -405.075958843 Force two-norm initial, final = 0.400623 2.91756e-11 Force max component initial, final = 0.249932 1.85996e-11 Final line search alpha, max atom move = 1 1.85996e-11 Iterations, force evaluations = 997 1994 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.171 | 18.171 | 18.171 | 0.0 | 89.18 Neigh | 0.38553 | 0.38553 | 0.38553 | 0.0 | 1.89 Comm | 0.41038 | 0.41038 | 0.41038 | 0.0 | 2.01 Output | 0.00050759 | 0.00050759 | 0.00050759 | 0.0 | 0.00 Modify | 0.022685 | 0.022685 | 0.022685 | 0.0 | 0.11 Other | | 1.385 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43430 ave 43430 max 43430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43430 Ave neighs/atom = 374.397 Neighbor list builds = 42 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2107569 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2107569 -405.06074 -405.06074 27.949013 -142.6065 86.799747 139.65379 -405.06074 0 2107600 -405.0608 -405.0608 -4.4585195 -3.9310557 -4.1196654 -5.3248373 -405.0608 0 2107700 -405.0608 -405.0608 -1.1219796 -1.0685193 -4.7061995 2.4087799 -405.0608 0 2107800 -405.0608 -405.0608 0.40049034 0.80800497 1.2021922 -0.80872615 -405.0608 0 2107900 -405.0608 -405.0608 -0.32026409 -0.47866597 -0.50347371 0.0213474 -405.0608 0 2108000 -405.0608 -405.0608 -0.068021385 -0.056996423 -0.14378345 -0.0032842831 -405.0608 0 2108100 -405.0608 -405.0608 0.002483649 0.053985523 -0.072504068 0.025969492 -405.0608 0 2108200 -405.0608 -405.0608 0.025793819 -0.0063471741 0.053566365 0.030162267 -405.0608 0 2108300 -405.0608 -405.0608 0.00040891249 0.0025393178 0.0024105165 -0.0037230968 -405.0608 0 2108400 -405.0608 -405.0608 -7.5917667e-05 -1.7936344e-05 -0.00012761143 -8.2205223e-05 -405.0608 0 2108500 -405.0608 -405.0608 -8.9307135e-09 2.4951177e-08 -7.6969166e-08 2.5225848e-08 -405.0608 0 2108600 -405.0608 -405.0608 -6.1525786e-10 2.6088732e-09 -1.3007004e-09 -3.1539464e-09 -405.0608 0 2108690 -405.0608 -405.0608 -3.4675714e-11 6.2895811e-10 -2.4927302e-10 -4.8371223e-10 -405.0608 0 Loop time of 22.6971 on 1 procs for 1121 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.060737219 -405.06080305 -405.06080305 Force two-norm initial, final = 0.189804 3.35181e-12 Force max component initial, final = 0.121749 7.54008e-13 Final line search alpha, max atom move = 1 7.54008e-13 Iterations, force evaluations = 1121 2242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.633 | 20.633 | 20.633 | 0.0 | 90.91 Neigh | 0.20525 | 0.20525 | 0.20525 | 0.0 | 0.90 Comm | 0.40461 | 0.40461 | 0.40461 | 0.0 | 1.78 Output | 0.00053477 | 0.00053477 | 0.00053477 | 0.0 | 0.00 Modify | 0.022963 | 0.022963 | 0.022963 | 0.0 | 0.10 Other | | 1.43 | | | 6.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7439 ave 7439 max 7439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43422 ave 43422 max 43422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43422 Ave neighs/atom = 374.328 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 : 2108690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2108690 -405.06288 -405.06288 1.0172189 32.400242 -21.056093 -8.2924932 -405.06288 0 2108700 -405.06289 -405.06289 -5.5114857 12.803151 -7.1389874 -22.198621 -405.06289 0 2108800 -405.06289 -405.06289 -0.50871806 1.1705281 -2.7844798 0.087797502 -405.06289 0 2108900 -405.06289 -405.06289 -1.8737759 -1.9219495 -0.93014219 -2.7692362 -405.06289 0 2109000 -405.06289 -405.06289 -0.21656277 -0.28243004 -0.72428176 0.35702349 -405.06289 0 2109100 -405.06289 -405.06289 -0.0584257 -0.05248802 -0.076221859 -0.04656722 -405.06289 0 2109200 -405.06289 -405.06289 -0.0044056181 -0.025638832 -0.0059244144 0.018346392 -405.06289 0 2109300 -405.06289 -405.06289 0.02144168 -0.00080908424 0.014354323 0.0507798 -405.06289 0 2109358 -405.06289 -405.06289 -0.0047417079 0.018834885 0.0080999832 -0.041159992 -405.06289 0 Loop time of 13.4213 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 = -405.062879892 -405.062887921 -405.062887921 Force two-norm initial, final = 0.0364749 4.1059e-05 Force max component initial, final = 0.0276619 3.51407e-05 Final line search alpha, max atom move = 1 3.51407e-05 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.164 | 12.164 | 12.164 | 0.0 | 90.63 Neigh | 0.02603 | 0.02603 | 0.02603 | 0.0 | 0.19 Comm | 0.2967 | 0.2967 | 0.2967 | 0.0 | 2.21 Output | 0.00034118 | 0.00034118 | 0.00034118 | 0.0 | 0.00 Modify | 0.021807 | 0.021807 | 0.021807 | 0.0 | 0.16 Other | | 0.9129 | | | 6.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43414 ave 43414 max 43414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43414 Ave neighs/atom = 374.259 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 : 2109358 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2109358 -405.08178 -405.08178 -46.402054 166.88997 -129.82256 -176.27358 -405.08178 0 2109400 -405.08188 -405.08188 -12.011148 -18.452572 -3.5032278 -14.077643 -405.08188 0 2109500 -405.08189 -405.08189 -0.93275359 -2.1803386 -0.82878402 0.21086183 -405.08189 0 2109600 -405.08189 -405.08189 0.036505326 0.13739377 0.15332955 -0.18120735 -405.08189 0 2109700 -405.08189 -405.08189 0.2150034 0.28619341 0.19801 0.1608068 -405.08189 0 2109800 -405.08189 -405.08189 -0.0083607327 -0.0064927149 0.048975223 -0.067564706 -405.08189 0 2109864 -405.08189 -405.08189 -0.01408809 -0.014682178 -0.018511095 -0.0090709977 -405.08189 0 Loop time of 10.4886 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 = -405.081784243 -405.081893548 -405.081893548 Force two-norm initial, final = 0.24042 2.17485e-05 Force max component initial, final = 0.150495 1.58043e-05 Final line search alpha, max atom move = 1 1.58043e-05 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2252 | 9.2252 | 9.2252 | 0.0 | 87.95 Neigh | 0.25849 | 0.25849 | 0.25849 | 0.0 | 2.46 Comm | 0.34453 | 0.34453 | 0.34453 | 0.0 | 3.28 Output | 0.00028944 | 0.00028944 | 0.00028944 | 0.0 | 0.00 Modify | 0.0011878 | 0.0011878 | 0.0011878 | 0.0 | 0.01 Other | | 0.6589 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7439 ave 7439 max 7439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43404 ave 43404 max 43404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43404 Ave neighs/atom = 374.172 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 : 2109864 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2109864 -405.1158 -405.1158 -81.246296 310.4976 -245.87709 -308.3594 -405.1158 0 2109900 -405.11611 -405.11611 -2.2447436 3.5960264 -5.5092079 -4.8210493 -405.11611 0 2110000 -405.11613 -405.11613 -4.4188771 -9.1549377 -4.4370047 0.33531118 -405.11613 0 2110100 -405.11613 -405.11613 0.41516015 0.5527601 -1.0325343 1.7252546 -405.11613 0 2110200 -405.11613 -405.11613 -0.063455421 -0.14843907 -0.15499373 0.11306654 -405.11613 0 2110300 -405.11613 -405.11613 -0.089653991 -0.13158214 -0.10343394 -0.033945892 -405.11613 0 2110400 -405.11613 -405.11613 0.0053349973 -0.0037652859 -0.0051824714 0.024952749 -405.11613 0 2110500 -405.11613 -405.11613 0.0031521975 0.002704652 0.0024885938 0.0042633466 -405.11613 0 2110576 -405.11613 -405.11613 -0.0060626158 -0.0060307763 -0.0060572074 -0.0060998639 -405.11613 0 Loop time of 14.7557 on 1 procs for 712 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.115800094 -405.116127656 -405.116127656 Force two-norm initial, final = 0.437347 9.03263e-06 Force max component initial, final = 0.26508 5.20784e-06 Final line search alpha, max atom move = 1 5.20784e-06 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.073 | 13.073 | 13.073 | 0.0 | 88.60 Neigh | 0.31456 | 0.31456 | 0.31456 | 0.0 | 2.13 Comm | 0.4286 | 0.4286 | 0.4286 | 0.0 | 2.90 Output | 0.00033879 | 0.00033879 | 0.00033879 | 0.0 | 0.00 Modify | 0.0016494 | 0.0016494 | 0.0016494 | 0.0 | 0.01 Other | | 0.9375 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7441 ave 7441 max 7441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43440 ave 43440 max 43440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43440 Ave neighs/atom = 374.483 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 : 2110576 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2110576 -405.16171 -405.16171 -103.63824 462.19844 -347.24646 -425.86671 -405.16171 0 2110600 -405.16222 -405.16222 28.086829 23.408132 32.424591 28.427764 -405.16222 0 2110700 -405.16232 -405.16232 -0.43987805 -0.17680942 1.5607564 -2.7035811 -405.16232 0 2110800 -405.16232 -405.16232 0.39069175 -1.5846356 0.95123778 1.8054731 -405.16232 0 2110900 -405.16232 -405.16232 0.15256903 0.31640597 0.74267807 -0.60137696 -405.16232 0 2111000 -405.16232 -405.16232 -0.014424289 -0.0156389 -0.01572689 -0.011907078 -405.16232 0 2111100 -405.16232 -405.16232 0.0013775552 0.019563163 -0.0075089145 -0.0079215828 -405.16232 0 2111200 -405.16232 -405.16232 2.4717305e-05 -1.3986902e-05 -8.8152537e-06 9.6954072e-05 -405.16232 0 2111300 -405.16232 -405.16232 1.5138842e-06 -1.7034431e-05 -1.4212645e-05 3.5788729e-05 -405.16232 0 2111356 -405.16232 -405.16232 2.061326e-07 2.8391469e-07 1.397357e-07 1.9474742e-07 -405.16232 0 Loop time of 16.2911 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 = -405.161712457 -405.162319467 -405.162319467 Force two-norm initial, final = 0.623841 4.25119e-10 Force max component initial, final = 0.394567 2.42296e-10 Final line search alpha, max atom move = 1 2.42296e-10 Iterations, force evaluations = 780 1560 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.656 | 14.656 | 14.656 | 0.0 | 89.97 Neigh | 0.47018 | 0.47018 | 0.47018 | 0.0 | 2.89 Comm | 0.28003 | 0.28003 | 0.28003 | 0.0 | 1.72 Output | 0.00039911 | 0.00039911 | 0.00039911 | 0.0 | 0.00 Modify | 0.0018218 | 0.0018218 | 0.0018218 | 0.0 | 0.01 Other | | 0.8824 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7442 ave 7442 max 7442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43476 ave 43476 max 43476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43476 Ave neighs/atom = 374.793 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 : 2111356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2111356 -405.21463 -405.21463 -85.820492 620.94366 -431.84058 -446.56456 -405.21463 0 2111400 -405.21537 -405.21537 -20.927316 -16.39149 -27.866813 -18.523646 -405.21537 0 2111500 -405.21541 -405.21541 -6.8980594 -8.3674015 -4.527586 -7.7991905 -405.21541 0 2111600 -405.21541 -405.21541 0.63410602 -0.0088586398 1.872008 0.039168702 -405.21541 0 2111700 -405.21541 -405.21541 -0.13865858 -0.10677292 -0.53333667 0.22413386 -405.21541 0 2111800 -405.21541 -405.21541 0.014270956 0.12615717 0.10168374 -0.18502804 -405.21541 0 2111900 -405.21541 -405.21541 0.007294285 0.0042106058 -0.0045487073 0.022220957 -405.21541 0 2112000 -405.21541 -405.21541 -0.003899559 -0.0038340589 -0.0055833324 -0.0022812856 -405.21541 0 2112100 -405.21541 -405.21541 -4.1777793e-06 -1.562688e-06 -3.0793018e-06 -7.8913481e-06 -405.21541 0 2112200 -405.21541 -405.21541 5.2602794e-09 2.3003319e-09 4.8635148e-09 8.6169916e-09 -405.21541 0 2112206 -405.21541 -405.21541 -3.7901715e-09 -2.8684532e-09 5.6903732e-10 -9.0710986e-09 -405.21541 0 Loop time of 17.5401 on 1 procs for 850 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.214630662 -405.215406952 -405.215406952 Force two-norm initial, final = 0.761008 1.51865e-11 Force max component initial, final = 0.530042 7.74389e-12 Final line search alpha, max atom move = 1 7.74389e-12 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.436 | 15.436 | 15.436 | 0.0 | 88.00 Neigh | 0.44035 | 0.44035 | 0.44035 | 0.0 | 2.51 Comm | 0.40284 | 0.40284 | 0.40284 | 0.0 | 2.30 Output | 0.00046015 | 0.00046015 | 0.00046015 | 0.0 | 0.00 Modify | 0.038703 | 0.038703 | 0.038703 | 0.0 | 0.22 Other | | 1.222 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43524 ave 43524 max 43524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43524 Ave neighs/atom = 375.207 Neighbor list builds = 48 Dangerous builds = 27 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2112206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2112206 -405.26782 -405.26782 -98.612576 682.8511 -513.44797 -465.24085 -405.26782 0 2112300 -405.26865 -405.26865 -10.296355 7.9568249 -18.357928 -20.48796 -405.26865 0 2112400 -405.26867 -405.26867 -0.76659181 -1.1843151 -3.7387455 2.6232852 -405.26867 0 2112500 -405.26867 -405.26867 2.2017241 1.787067 4.2604308 0.55767463 -405.26867 0 2112600 -405.26867 -405.26867 0.19682542 0.45054543 0.039588627 0.1003422 -405.26867 0 2112700 -405.26867 -405.26867 0.051418761 0.049849491 0.036945937 0.067460855 -405.26867 0 2112800 -405.26867 -405.26867 0.009976193 -0.0091668508 -0.059450781 0.098546211 -405.26867 0 2112900 -405.26867 -405.26867 -0.02808684 -0.042231286 -0.042477251 0.00044801603 -405.26867 0 2113000 -405.26867 -405.26867 -0.022031477 -0.023575006 -0.02733567 -0.015183756 -405.26867 0 2113025 -405.26867 -405.26867 -0.00028714312 -0.002403559 -0.0016890159 0.0032311455 -405.26867 0 Loop time of 17.3315 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 = -405.267820481 -405.268668512 -405.268668512 Force two-norm initial, final = 0.840564 4.43317e-06 Force max component initial, final = 0.582849 2.75821e-06 Final line search alpha, max atom move = 1 2.75821e-06 Iterations, force evaluations = 819 1638 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.816 | 14.816 | 14.816 | 0.0 | 85.49 Neigh | 0.92207 | 0.92207 | 0.92207 | 0.0 | 5.32 Comm | 0.42593 | 0.42593 | 0.42593 | 0.0 | 2.46 Output | 0.00037694 | 0.00037694 | 0.00037694 | 0.0 | 0.00 Modify | 0.0018737 | 0.0018737 | 0.0018737 | 0.0 | 0.01 Other | | 1.165 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7424 ave 7424 max 7424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43552 ave 43552 max 43552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43552 Ave neighs/atom = 375.448 Neighbor list builds = 100 Dangerous builds = 56 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2113025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2113025 -405.31279 -405.31279 -67.214116 741.01469 -576.66639 -365.99064 -405.31279 0 2113100 -405.31345 -405.31345 -2.851206 -18.232397 -0.036769409 9.7155482 -405.31345 0 2113200 -405.31346 -405.31346 -1.9036271 -4.9969112 -0.41162022 -0.3023498 -405.31346 0 2113300 -405.31346 -405.31346 -0.76768806 1.3467763 -1.2411528 -2.4086877 -405.31346 0 2113400 -405.31346 -405.31346 0.17790789 -0.27139457 0.2528234 0.55229484 -405.31346 0 2113500 -405.31346 -405.31346 -0.0067108114 -0.15059025 -0.028541131 0.15899894 -405.31346 0 2113600 -405.31346 -405.31346 0.021073556 0.028571717 0.020771744 0.013877206 -405.31346 0 2113700 -405.31346 -405.31346 0.027123297 0.043642424 0.027471058 0.01025641 -405.31346 0 2113726 -405.31346 -405.31346 -0.003414895 -0.0055102784 -0.0032235619 -0.0015108447 -405.31346 0 Loop time of 15.0068 on 1 procs for 701 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 = -405.312785042 -405.313458612 -405.313458612 Force two-norm initial, final = 0.867055 5.87762e-06 Force max component initial, final = 0.632443 4.70077e-06 Final line search alpha, max atom move = 1 4.70077e-06 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.102 | 13.102 | 13.102 | 0.0 | 87.31 Neigh | 0.34143 | 0.34143 | 0.34143 | 0.0 | 2.28 Comm | 0.27015 | 0.27015 | 0.27015 | 0.0 | 1.80 Output | 0.00033522 | 0.00033522 | 0.00033522 | 0.0 | 0.00 Modify | 0.022001 | 0.022001 | 0.022001 | 0.0 | 0.15 Other | | 1.271 | | | 8.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7424 ave 7424 max 7424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43564 ave 43564 max 43564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43564 Ave neighs/atom = 375.552 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2113726 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2113726 -405.34018 -405.34018 -31.272683 729.46526 -628.69981 -194.58349 -405.34018 0 2113800 -405.34057 -405.34057 2.6666522 1.2830824 3.1118713 3.6050028 -405.34057 0 2113900 -405.34057 -405.34057 0.14447858 -2.1889096 1.7513653 0.87098011 -405.34057 0 2114000 -405.34057 -405.34057 0.52586294 -1.0680786 -0.29347162 2.939139 -405.34057 0 2114100 -405.34057 -405.34057 0.027039248 0.16304124 0.34397009 -0.42589359 -405.34057 0 2114200 -405.34057 -405.34057 -0.25424203 -0.23783317 -0.070802584 -0.45409034 -405.34057 0 2114300 -405.34057 -405.34057 0.014866993 0.028258672 0.044101973 -0.027759665 -405.34057 0 2114400 -405.34057 -405.34057 0.10670868 0.091571431 0.13283265 0.095721951 -405.34057 0 2114500 -405.34057 -405.34057 0.00012970774 1.3856504e-05 0.00049382042 -0.00011855371 -405.34057 0 2114600 -405.34057 -405.34057 1.8230559e-08 2.447314e-08 1.554393e-07 -1.2522077e-07 -405.34057 0 2114700 -405.34057 -405.34057 -1.6270547e-08 -9.7311303e-09 -2.1834762e-08 -1.724575e-08 -405.34057 0 2114800 -405.34057 -405.34057 2.4777746e-09 3.4429501e-09 5.9471066e-10 3.3956629e-09 -405.34057 0 2114830 -405.34057 -405.34057 5.3538955e-10 -1.3763835e-09 -1.371069e-09 4.3536211e-09 -405.34057 0 Loop time of 24.0789 on 1 procs for 1104 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 = -405.340178679 -405.340570029 -405.340570029 Force two-norm initial, final = 0.841183 4.89238e-12 Force max component initial, final = 0.62255 3.71573e-12 Final line search alpha, max atom move = 1 3.71573e-12 Iterations, force evaluations = 1104 2208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.558 | 21.558 | 21.558 | 0.0 | 89.53 Neigh | 0.42654 | 0.42654 | 0.42654 | 0.0 | 1.77 Comm | 0.73768 | 0.73768 | 0.73768 | 0.0 | 3.06 Output | 0.00053144 | 0.00053144 | 0.00053144 | 0.0 | 0.00 Modify | 0.0026329 | 0.0026329 | 0.0026329 | 0.0 | 0.01 Other | | 1.354 | | | 5.62 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7406 ave 7406 max 7406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43546 ave 43546 max 43546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43546 Ave neighs/atom = 375.397 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2114830 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2114830 -405.34081 -405.34081 -9.5905707 634.04896 -658.48841 -4.3322684 -405.34081 0 2114900 -405.34102 -405.34102 0.019941816 0.12065715 -0.77218922 0.71135752 -405.34102 0 2115000 -405.34102 -405.34102 0.29298524 0.39499792 0.084700756 0.39925704 -405.34102 0 2115100 -405.34102 -405.34102 -0.0039122434 -0.14398046 0.15847823 -0.026234504 -405.34102 0 2115200 -405.34102 -405.34102 -0.0047333222 -0.0041516908 -0.0055211263 -0.0045271497 -405.34102 0 2115300 -405.34102 -405.34102 -1.3462269e-07 1.7158813e-06 -1.0770377e-06 -1.0427116e-06 -405.34102 0 2115386 -405.34102 -405.34102 1.7819774e-08 1.4371249e-08 3.6558789e-10 3.8722484e-08 -405.34102 0 Loop time of 11.877 on 1 procs for 556 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 = -405.340810723 -405.341022292 -405.341022292 Force two-norm initial, final = 0.780411 4.03646e-11 Force max component initial, final = 0.561958 3.30459e-11 Final line search alpha, max atom move = 1 3.30459e-11 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.67 | 10.67 | 10.67 | 0.0 | 89.84 Neigh | 0.0056229 | 0.0056229 | 0.0056229 | 0.0 | 0.05 Comm | 0.37963 | 0.37963 | 0.37963 | 0.0 | 3.20 Output | 0.00027776 | 0.00027776 | 0.00027776 | 0.0 | 0.00 Modify | 0.037983 | 0.037983 | 0.037983 | 0.0 | 0.32 Other | | 0.7832 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7416 ave 7416 max 7416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43542 ave 43542 max 43542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43542 Ave neighs/atom = 375.362 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 : 2115386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2115386 -405.30723 -405.30723 68.587082 551.63108 -640.47714 294.60731 -405.30723 0 2115400 -405.30769 -405.30769 23.08746 26.598832 16.983438 25.68011 -405.30769 0 2115500 -405.30773 -405.30773 -4.2295836 -9.5766919 -3.225074 0.11301513 -405.30773 0 2115600 -405.30774 -405.30774 1.4256393 2.0913152 1.105158 1.0804448 -405.30774 0 2115700 -405.30774 -405.30774 0.87563404 2.5216977 0.03062677 0.074577646 -405.30774 0 2115800 -405.30774 -405.30774 0.10512003 0.23086442 0.0049544142 0.079541243 -405.30774 0 2115900 -405.30774 -405.30774 0.027966558 -0.018727482 0.15349872 -0.050871564 -405.30774 0 2116000 -405.30774 -405.30774 0.019627337 0.0065850367 0.039637167 0.012659806 -405.30774 0 2116015 -405.30774 -405.30774 -0.0081328828 -0.019163176 0.016335823 -0.021571295 -405.30774 0 Loop time of 14.0053 on 1 procs for 629 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 = -405.307227253 -405.307738793 -405.307738793 Force two-norm initial, final = 0.769124 3.96096e-05 Force max component initial, final = 0.546585 1.84056e-05 Final line search alpha, max atom move = 1 1.84056e-05 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.48 | 12.48 | 12.48 | 0.0 | 89.11 Neigh | 0.35649 | 0.35649 | 0.35649 | 0.0 | 2.55 Comm | 0.24354 | 0.24354 | 0.24354 | 0.0 | 1.74 Output | 0.00034976 | 0.00034976 | 0.00034976 | 0.0 | 0.00 Modify | 0.0015523 | 0.0015523 | 0.0015523 | 0.0 | 0.01 Other | | 0.9238 | | | 6.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7397 ave 7397 max 7397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43554 ave 43554 max 43554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43554 Ave neighs/atom = 375.466 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 : 2116015 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2116015 -405.23515 -405.23515 122.22544 399.64015 -629.97815 597.01431 -405.23515 0 2116100 -405.23656 -405.23656 -2.609716 0.87967089 -15.779847 7.071028 -405.23656 0 2116200 -405.23657 -405.23657 0.053475888 -1.0937433 4.099708 -2.8455371 -405.23657 0 2116300 -405.23657 -405.23657 -0.31163789 -1.4770296 -0.41533596 0.95745188 -405.23657 0 2116400 -405.23657 -405.23657 0.1049678 0.10834566 0.083203585 0.12335415 -405.23657 0 2116500 -405.23657 -405.23657 -0.22318162 -0.0096772297 -0.11875541 -0.54111223 -405.23657 0 2116600 -405.23657 -405.23657 0.03671721 0.057871728 0.1675735 -0.1152936 -405.23657 0 2116606 -405.23657 -405.23657 -0.062775355 -0.13504322 -0.10793319 0.054650339 -405.23657 0 Loop time of 13.2167 on 1 procs for 591 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 = -405.235153494 -405.236572811 -405.236572811 Force two-norm initial, final = 0.835916 0.000156818 Force max component initial, final = 0.537589 0.000115227 Final line search alpha, max atom move = 1 0.000115227 Iterations, force evaluations = 591 1182 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.573 | 11.573 | 11.573 | 0.0 | 87.57 Neigh | 0.37878 | 0.37878 | 0.37878 | 0.0 | 2.87 Comm | 0.37741 | 0.37741 | 0.37741 | 0.0 | 2.86 Output | 0.00029731 | 0.00029731 | 0.00029731 | 0.0 | 0.00 Modify | 0.0014019 | 0.0014019 | 0.0014019 | 0.0 | 0.01 Other | | 0.8856 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7396 ave 7396 max 7396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43542 ave 43542 max 43542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43542 Ave neighs/atom = 375.362 Neighbor list builds = 56 Dangerous builds = 31 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2116606 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2116606 -405.12483 -405.12483 179.96967 203.20046 -590.49847 927.20703 -405.12483 0 2116700 -405.12782 -405.12782 -5.6096257 -52.152025 3.5487797 31.774368 -405.12782 0 2116800 -405.12788 -405.12788 3.6526575 2.3257712 4.6270675 4.0051337 -405.12788 0 2116900 -405.12788 -405.12788 0.82800092 -5.5355396 10.375003 -2.3554605 -405.12788 0 2117000 -405.12788 -405.12788 0.3133079 0.27164276 1.1274068 -0.45912582 -405.12788 0 2117100 -405.12788 -405.12788 0.073394118 0.15165375 0.05944439 0.0090842106 -405.12788 0 2117200 -405.12788 -405.12788 0.082835589 0.071929144 0.050074298 0.12650333 -405.12788 0 2117300 -405.12788 -405.12788 0.018540873 -0.010461246 0.013756046 0.052327819 -405.12788 0 2117359 -405.12788 -405.12788 -0.00015165117 0.0016698614 -0.00083101327 -0.0012938016 -405.12788 0 Loop time of 17.3756 on 1 procs for 753 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 = -405.124830176 -405.127880663 -405.127880663 Force two-norm initial, final = 0.994787 1.95167e-06 Force max component initial, final = 0.791305 1.42522e-06 Final line search alpha, max atom move = 1 1.42522e-06 Iterations, force evaluations = 753 1506 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.884 | 14.884 | 14.884 | 0.0 | 85.66 Neigh | 1.0564 | 1.0564 | 1.0564 | 0.0 | 6.08 Comm | 0.42618 | 0.42618 | 0.42618 | 0.0 | 2.45 Output | 0.00038576 | 0.00038576 | 0.00038576 | 0.0 | 0.00 Modify | 0.0018475 | 0.0018475 | 0.0018475 | 0.0 | 0.01 Other | | 1.007 | | | 5.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7395 ave 7395 max 7395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43538 ave 43538 max 43538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43538 Ave neighs/atom = 375.328 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 : 2117359 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2117359 -404.98159 -404.98159 254.1683 21.357643 -519.12937 1260.2766 -404.98159 0 2117400 -404.98653 -404.98653 -22.990417 -11.348155 -28.956232 -28.666864 -404.98653 0 2117500 -404.98675 -404.98675 -0.021277479 14.715769 2.3493307 -17.128932 -404.98675 0 2117600 -404.98676 -404.98676 1.3634386 -3.3561504 -0.8168068 8.2632729 -404.98676 0 2117700 -404.98676 -404.98676 1.1669958 1.7789289 2.299209 -0.57715033 -404.98676 0 2117800 -404.98676 -404.98676 -0.16359843 0.36192405 -0.3951987 -0.45752063 -404.98676 0 2117900 -404.98676 -404.98676 -0.44177362 -0.082839996 -0.31987404 -0.92260682 -404.98676 0 2118000 -404.98676 -404.98676 -0.031893248 -0.10101074 -0.064756682 0.070087683 -404.98676 0 2118100 -404.98676 -404.98676 -0.11108923 -0.16578623 -0.1621626 -0.0053188634 -404.98676 0 2118200 -404.98676 -404.98676 -4.7531003e-05 -1.8672209e-05 -5.1601194e-05 -7.2319606e-05 -404.98676 0 2118300 -404.98676 -404.98676 -7.7628588e-07 -4.701975e-07 -9.1024921e-07 -9.4841093e-07 -404.98676 0 2118326 -404.98676 -404.98676 -5.2855009e-08 -1.064351e-07 -3.8853205e-08 -1.3276716e-08 -404.98676 0 Loop time of 21.7654 on 1 procs for 967 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 = -404.981585985 -404.986760605 -404.986760605 Force two-norm initial, final = 1.22142 1.0652e-10 Force max component initial, final = 1.07572 9.08727e-11 Final line search alpha, max atom move = 1 9.08727e-11 Iterations, force evaluations = 967 1934 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.683 | 18.683 | 18.683 | 0.0 | 85.84 Neigh | 1.0164 | 1.0164 | 1.0164 | 0.0 | 4.67 Comm | 0.57891 | 0.57891 | 0.57891 | 0.0 | 2.66 Output | 0.00047231 | 0.00047231 | 0.00047231 | 0.0 | 0.00 Modify | 0.0023317 | 0.0023317 | 0.0023317 | 0.0 | 0.01 Other | | 1.484 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7394 ave 7394 max 7394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43522 ave 43522 max 43522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43522 Ave neighs/atom = 375.19 Neighbor list builds = 104 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2118326 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2118326 -404.81445 -404.81445 309.98109 -162.47718 -444.36765 1536.7881 -404.81445 0 2118400 -404.82141 -404.82141 -1.0694459 -43.970377 5.7928461 34.969193 -404.82141 0 2118500 -404.8215 -404.8215 7.6694788 6.3661064 3.1745924 13.467738 -404.8215 0 2118600 -404.82151 -404.82151 3.0350451 10.163001 -4.0141179 2.9562523 -404.82151 0 2118700 -404.82151 -404.82151 1.0182827 1.9057323 0.66029949 0.4888162 -404.82151 0 2118800 -404.82151 -404.82151 1.634109 2.8603984 0.52936 1.5125687 -404.82151 0 2118900 -404.82151 -404.82151 -0.16332961 -0.063646825 0.0026722671 -0.42901426 -404.82151 0 2119000 -404.82151 -404.82151 0.034529827 0.10416752 -0.0034796428 0.0029016013 -404.82151 0 2119100 -404.82151 -404.82151 -7.0230716e-05 0.0020517131 0.0015327649 -0.0037951702 -404.82151 0 2119200 -404.82151 -404.82151 0.0012067003 0.0023585368 0.0013298636 -6.8299475e-05 -404.82151 0 2119300 -404.82151 -404.82151 0.00028551379 0.00012050921 0.00096081585 -0.0002247837 -404.82151 0 2119357 -404.82151 -404.82151 -0.00016441348 -0.00011703221 -0.00014291847 -0.00023328975 -404.82151 0 Loop time of 23.3505 on 1 procs for 1031 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 = -404.814454366 -404.821511264 -404.821511264 Force two-norm initial, final = 1.44186 3.60249e-07 Force max component initial, final = 1.31204 1.99121e-07 Final line search alpha, max atom move = 1 1.99121e-07 Iterations, force evaluations = 1031 2062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.547 | 20.547 | 20.547 | 0.0 | 88.00 Neigh | 1.0828 | 1.0828 | 1.0828 | 0.0 | 4.64 Comm | 0.42757 | 0.42757 | 0.42757 | 0.0 | 1.83 Output | 0.020859 | 0.020859 | 0.020859 | 0.0 | 0.09 Modify | 0.0025756 | 0.0025756 | 0.0025756 | 0.0 | 0.01 Other | | 1.269 | | | 5.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7384 ave 7384 max 7384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43482 ave 43482 max 43482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43482 Ave neighs/atom = 374.845 Neighbor list builds = 114 Dangerous builds = 68 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2119357 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2119357 -404.63303 -404.63303 370.12201 -296.63466 -353.95799 1760.9587 -404.63303 0 2119400 -404.6412 -404.6412 -19.022364 -67.075307 65.274661 -55.266448 -404.6412 0 2119500 -404.64161 -404.64161 1.5038442 4.7167813 -7.3766029 7.1713543 -404.64161 0 2119600 -404.64162 -404.64162 -3.9214264 -1.1959534 -7.4819748 -3.086351 -404.64162 0 2119700 -404.64162 -404.64162 -2.0890502 -5.3347232 -3.9683072 3.0358797 -404.64162 0 2119800 -404.64162 -404.64162 2.972601 -1.6014168 6.4694466 4.0497733 -404.64162 0 2119900 -404.64162 -404.64162 -0.90899152 -0.49070882 -0.44905224 -1.7872135 -404.64162 0 2120000 -404.64162 -404.64162 0.10374083 -0.078787061 -0.095401304 0.48541084 -404.64162 0 2120100 -404.64162 -404.64162 -0.57556001 -0.64970724 -0.83519976 -0.24177303 -404.64162 0 2120200 -404.64162 -404.64162 0.21759998 0.16220495 0.28199627 0.20859871 -404.64162 0 2120300 -404.64162 -404.64162 0.00013888379 -5.5395554e-05 0.00031423332 0.00015781361 -404.64162 0 2120400 -404.64162 -404.64162 4.6713703e-07 3.9691746e-07 5.0185665e-07 5.02637e-07 -404.64162 0 2120413 -404.64162 -404.64162 -1.0756801e-08 -1.5278718e-09 -1.9976988e-08 -1.0765544e-08 -404.64162 0 Loop time of 23.5952 on 1 procs for 1056 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 = -404.633029794 -404.641621918 -404.641621918 Force two-norm initial, final = 1.62944 5.06872e-11 Force max component initial, final = 1.50381 1.70659e-11 Final line search alpha, max atom move = 1 1.70659e-11 Iterations, force evaluations = 1056 2112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.592 | 20.592 | 20.592 | 0.0 | 87.27 Neigh | 0.98568 | 0.98568 | 0.98568 | 0.0 | 4.18 Comm | 0.67345 | 0.67345 | 0.67345 | 0.0 | 2.85 Output | 0.00051498 | 0.00051498 | 0.00051498 | 0.0 | 0.00 Modify | 0.0028071 | 0.0028071 | 0.0028071 | 0.0 | 0.01 Other | | 1.341 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7384 ave 7384 max 7384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43427 ave 43427 max 43427 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43427 Ave neighs/atom = 374.371 Neighbor list builds = 110 Dangerous builds = 64 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2120413 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2120413 -404.44734 -404.44734 375.01545 -405.28457 -296.08362 1826.4145 -404.44734 0 2120500 -404.45634 -404.45634 -7.7422405 67.26422 -43.952882 -46.538059 -404.45634 0 2120600 -404.45644 -404.45644 -3.565384 -10.825038 -8.5949133 8.7237998 -404.45644 0 2120700 -404.45644 -404.45644 0.31882536 1.9456821 1.1866673 -2.1758733 -404.45644 0 2120800 -404.45644 -404.45644 -2.5164961 -4.3878807 -0.41156789 -2.7500397 -404.45644 0 2120900 -404.45644 -404.45644 0.27613725 1.2829488 -0.090436149 -0.36410094 -404.45644 0 2121000 -404.45644 -404.45644 0.29433626 0.1369231 0.075380258 0.67070541 -404.45644 0 2121100 -404.45644 -404.45644 0.068623365 -0.013668011 -0.039067988 0.25860609 -404.45644 0 2121200 -404.45644 -404.45644 -0.014859143 -0.018959658 -0.024272112 -0.0013456582 -404.45644 0 2121300 -404.45644 -404.45644 0.0048162223 0.0044324642 0.0056648743 0.0043513285 -404.45644 0 2121366 -404.45644 -404.45644 -5.8789693e-05 -6.6564625e-05 -5.6888209e-05 -5.2916246e-05 -404.45644 0 Loop time of 21.6619 on 1 procs for 953 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 = -404.447342768 -404.456443866 -404.456443866 Force two-norm initial, final = 1.69527 6.39763e-07 Force max component initial, final = 1.56019 1.08125e-07 Final line search alpha, max atom move = 1 1.08125e-07 Iterations, force evaluations = 953 1906 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.561 | 18.561 | 18.561 | 0.0 | 85.69 Neigh | 1.0399 | 1.0399 | 1.0399 | 0.0 | 4.80 Comm | 0.55998 | 0.55998 | 0.55998 | 0.0 | 2.59 Output | 0.00045395 | 0.00045395 | 0.00045395 | 0.0 | 0.00 Modify | 0.022662 | 0.022662 | 0.022662 | 0.0 | 0.10 Other | | 1.478 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7384 ave 7384 max 7384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43368 ave 43368 max 43368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43368 Ave neighs/atom = 373.862 Neighbor list builds = 126 Dangerous builds = 72 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2121366 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2121366 -404.26569 -404.26569 371.91103 -484.26353 -226.84679 1826.8434 -404.26569 0 2121400 -404.27407 -404.27407 -2.3727976 -13.190514 8.260721 -2.1886001 -404.27407 0 2121500 -404.27449 -404.27449 -3.4835849 8.07906 -23.976089 5.4462744 -404.27449 0 2121600 -404.2745 -404.2745 -0.94435832 -0.033445264 -2.6039769 -0.19565283 -404.2745 0 2121700 -404.2745 -404.2745 1.2620998 0.19884717 1.6278897 1.9595625 -404.2745 0 2121800 -404.2745 -404.2745 -0.34301719 -0.51409634 -2.798157 2.2832018 -404.2745 0 2121900 -404.2745 -404.2745 0.44191484 0.52307077 0.56400455 0.23866921 -404.2745 0 2122000 -404.2745 -404.2745 0.4121277 0.55087837 0.5481728 0.13733193 -404.2745 0 2122100 -404.2745 -404.2745 0.15303788 0.0053740117 -0.010431328 0.46417096 -404.2745 0 2122200 -404.2745 -404.2745 0.14773277 0.0052017705 -0.0084899495 0.4464865 -404.2745 0 2122300 -404.2745 -404.2745 0.13128574 0.013087783 0.0015258453 0.37924358 -404.2745 0 2122400 -404.2745 -404.2745 -0.047511876 -0.048057611 -0.048041918 -0.046436099 -404.2745 0 2122500 -404.2745 -404.2745 -0.00012239546 -0.00073834845 -0.0010206027 0.0013917647 -404.2745 0 2122539 -404.2745 -404.2745 0.00013292016 -5.9474551e-05 7.5555447e-05 0.00038267959 -404.2745 0 Loop time of 25.9821 on 1 procs for 1173 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 = -404.265691711 -404.274497623 -404.274497623 Force two-norm initial, final = 1.70182 3.40429e-07 Force max component initial, final = 1.56108 3.26939e-07 Final line search alpha, max atom move = 1 3.26939e-07 Iterations, force evaluations = 1173 2346 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.669 | 22.669 | 22.669 | 0.0 | 87.25 Neigh | 0.84024 | 0.84024 | 0.84024 | 0.0 | 3.23 Comm | 0.76418 | 0.76418 | 0.76418 | 0.0 | 2.94 Output | 0.037528 | 0.037528 | 0.037528 | 0.0 | 0.14 Modify | 0.023979 | 0.023979 | 0.023979 | 0.0 | 0.09 Other | | 1.648 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7393 ave 7393 max 7393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43331 ave 43331 max 43331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43331 Ave neighs/atom = 373.543 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 : 2122539 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2122539 -404.09505 -404.09505 353.41344 -518.79325 -174.83498 1753.8685 -404.09505 0 2122600 -404.10273 -404.10273 -121.0086 -85.492034 -133.86968 -143.66409 -404.10273 0 2122700 -404.10291 -404.10291 -14.677439 -11.650903 -7.8576537 -24.523759 -404.10291 0 2122800 -404.10292 -404.10292 -0.018744554 -5.7559385 2.6550517 3.0446532 -404.10292 0 2122900 -404.10292 -404.10292 1.589144 2.5337446 0.47815235 1.755535 -404.10292 0 2123000 -404.10292 -404.10292 -0.12145315 0.41547872 0.45826428 -1.2381024 -404.10292 0 2123100 -404.10292 -404.10292 0.50287696 0.62071547 0.6297144 0.25820101 -404.10292 0 2123200 -404.10292 -404.10292 0.60405039 0.78928755 0.80375476 0.21910884 -404.10292 0 2123300 -404.10292 -404.10292 4.9958656 1.1807606 -3.4852408 17.292077 -404.10292 0 2123400 -404.10292 -404.10292 0.17634312 1.3218233 -1.0540575 0.26126354 -404.10292 0 2123500 -404.10292 -404.10292 0.32086815 1.7139703 -0.44147057 -0.30989526 -404.10292 0 2123600 -404.10292 -404.10292 0.36939602 0.66663894 0.4639027 -0.022353593 -404.10292 0 2123700 -404.10292 -404.10292 -0.033243241 0.038775931 -0.068124846 -0.070380807 -404.10292 0 2123800 -404.10292 -404.10292 -0.022055332 -0.013989638 0.023991256 -0.076167613 -404.10292 0 2123900 -404.10292 -404.10292 -0.0028352767 0.0014302511 -0.0039083088 -0.0060277725 -404.10292 0 2123970 -404.10292 -404.10292 0.00017696029 0.00046185961 0.00052298269 -0.00045396143 -404.10292 0 Loop time of 31 on 1 procs for 1431 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 = -404.095049278 -404.102920675 -404.102920675 Force two-norm initial, final = 1.64055 8.82262e-07 Force max component initial, final = 1.49927 4.47194e-07 Final line search alpha, max atom move = 1 4.47194e-07 Iterations, force evaluations = 1431 2862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.538 | 27.538 | 27.538 | 0.0 | 88.83 Neigh | 1.0359 | 1.0359 | 1.0359 | 0.0 | 3.34 Comm | 0.77322 | 0.77322 | 0.77322 | 0.0 | 2.49 Output | 0.00066566 | 0.00066566 | 0.00066566 | 0.0 | 0.00 Modify | 0.0034082 | 0.0034082 | 0.0034082 | 0.0 | 0.01 Other | | 1.649 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7393 ave 7393 max 7393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43334 ave 43334 max 43334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43334 Ave neighs/atom = 373.569 Neighbor list builds = 110 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 : 2123970 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2123970 -403.94061 -403.94061 298.58856 -540.9807 -153.2338 1589.9802 -403.94061 0 2124000 -403.94664 -403.94664 114.76411 207.09557 88.649632 48.547122 -403.94664 0 2124100 -403.94702 -403.94702 10.698246 41.966887 6.238306 -16.110456 -403.94702 0 2124200 -403.94703 -403.94703 -1.3703163 -0.00015711284 -6.846505 2.7357133 -403.94703 0 2124300 -403.94703 -403.94703 0.27776713 1.4355471 -3.1468272 2.5445815 -403.94703 0 2124400 -403.94703 -403.94703 -0.66569055 -0.80755025 -1.5734317 0.38391033 -403.94703 0 2124500 -403.94703 -403.94703 -0.23319841 -0.0020599953 0.091107007 -0.78864224 -403.94703 0 2124600 -403.94703 -403.94703 -0.22214715 0.081021085 0.034609558 -0.7820721 -403.94703 0 2124700 -403.94703 -403.94703 0.1153169 0.13614268 0.12008617 0.089721859 -403.94703 0 2124800 -403.94703 -403.94703 0.0062847027 0.0073445833 0.015525804 -0.0040162798 -403.94703 0 2124866 -403.94703 -403.94703 0.033398105 0.056928553 0.031692022 0.01157374 -403.94703 0 Loop time of 18.8838 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 = -403.940608847 -403.947031727 -403.947031727 Force two-norm initial, final = 1.50486 6.63557e-05 Force max component initial, final = 1.35964 4.8706e-05 Final line search alpha, max atom move = 1 4.8706e-05 Iterations, force evaluations = 896 1792 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.43 | 16.43 | 16.43 | 0.0 | 87.01 Neigh | 0.75588 | 0.75588 | 0.75588 | 0.0 | 4.00 Comm | 0.49701 | 0.49701 | 0.49701 | 0.0 | 2.63 Output | 0.00044274 | 0.00044274 | 0.00044274 | 0.0 | 0.00 Modify | 0.02246 | 0.02246 | 0.02246 | 0.0 | 0.12 Other | | 1.178 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7421 ave 7421 max 7421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43330 ave 43330 max 43330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43330 Ave neighs/atom = 373.534 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 : 2124866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2124866 -403.80592 -403.80592 265.90668 -488.11312 -115.38975 1401.2229 -403.80592 0 2124900 -403.81064 -403.81064 -59.229878 -209.67748 -35.000682 66.988526 -403.81064 0 2125000 -403.81083 -403.81083 6.2371441 3.1069277 7.9949084 7.609596 -403.81083 0 2125100 -403.81083 -403.81083 1.2391646 0.28176086 -0.58576163 4.0214946 -403.81083 0 2125200 -403.81083 -403.81083 0.17036605 0.47326238 2.434719 -2.3968832 -403.81083 0 2125300 -403.81083 -403.81083 -0.02781133 -0.51077505 -2.8747944 3.3021355 -403.81083 0 2125400 -403.81083 -403.81083 0.53348896 0.25358054 0.36682331 0.98006304 -403.81083 0 2125500 -403.81083 -403.81083 -0.04877164 -0.08931902 -0.061846005 0.0048501063 -403.81083 0 2125600 -403.81083 -403.81083 -0.00091711557 -0.0039163951 -0.0042528145 0.0054178629 -403.81083 0 2125700 -403.81083 -403.81083 -1.6555192e-06 -2.9361576e-07 -3.0736362e-06 -1.5993055e-06 -403.81083 0 2125711 -403.81083 -403.81083 9.1401353e-08 2.2925855e-07 8.8971982e-09 3.6048314e-08 -403.81083 0 Loop time of 17.6475 on 1 procs for 845 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.805918065 -403.810830413 -403.810830413 Force two-norm initial, final = 1.32737 3.41798e-10 Force max component initial, final = 1.19857 1.96191e-10 Final line search alpha, max atom move = 1 1.96191e-10 Iterations, force evaluations = 845 1690 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.15 | 15.15 | 15.15 | 0.0 | 85.85 Neigh | 0.57912 | 0.57912 | 0.57912 | 0.0 | 3.28 Comm | 0.52783 | 0.52783 | 0.52783 | 0.0 | 2.99 Output | 0.0004189 | 0.0004189 | 0.0004189 | 0.0 | 0.00 Modify | 0.0018704 | 0.0018704 | 0.0018704 | 0.0 | 0.01 Other | | 1.388 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7432 ave 7432 max 7432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43342 ave 43342 max 43342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43342 Ave neighs/atom = 373.638 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 : 2125711 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2125711 -403.6938 -403.6938 223.47253 -417.15596 -86.222002 1173.7956 -403.6938 0 2125800 -403.69719 -403.69719 1.2610765 16.366516 22.354209 -34.937496 -403.69719 0 2125900 -403.69722 -403.69722 -1.0689738 -3.0700996 -1.4825283 1.3457064 -403.69722 0 2126000 -403.69722 -403.69722 0.59322785 0.61793745 0.79443971 0.36730638 -403.69722 0 2126100 -403.69722 -403.69722 0.0035300848 -0.065078468 0.0074059511 0.068262771 -403.69722 0 2126200 -403.69722 -403.69722 0.021827613 0.032033619 0.058010647 -0.024561426 -403.69722 0 2126300 -403.69722 -403.69722 -0.027461937 0.012788577 -0.042255468 -0.05291892 -403.69722 0 2126400 -403.69722 -403.69722 -0.047642286 -0.02568648 -0.086731153 -0.030509224 -403.69722 0 2126500 -403.69722 -403.69722 -0.0012297726 -0.003483125 -0.0042821114 0.0040759187 -403.69722 0 2126600 -403.69722 -403.69722 -7.4720414e-07 -5.1997231e-06 -1.1840322e-06 4.1421429e-06 -403.69722 0 2126700 -403.69722 -403.69722 6.1257614e-09 -1.6268329e-09 1.1044091e-08 8.9600254e-09 -403.69722 0 2126771 -403.69722 -403.69722 4.5596267e-09 6.6997764e-09 1.1653026e-08 -4.6739221e-09 -403.69722 0 Loop time of 21.9143 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 = energy tolerance Energy initial, next-to-last, final = -403.693803553 -403.697218529 -403.697218529 Force two-norm initial, final = 1.11332 1.24236e-11 Force max component initial, final = 1.0043 9.97207e-12 Final line search alpha, max atom move = 1 9.97207e-12 Iterations, force evaluations = 1060 2120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.605 | 19.605 | 19.605 | 0.0 | 89.46 Neigh | 0.54337 | 0.54337 | 0.54337 | 0.0 | 2.48 Comm | 0.54492 | 0.54492 | 0.54492 | 0.0 | 2.49 Output | 0.00053692 | 0.00053692 | 0.00053692 | 0.0 | 0.00 Modify | 0.0023077 | 0.0023077 | 0.0023077 | 0.0 | 0.01 Other | | 1.218 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 Neighbor list builds = 76 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2126771 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2126771 -403.6061 -403.6061 185.64373 -330.9199 -47.43535 935.28645 -403.6061 0 2126800 -403.60804 -403.60804 -3.9465109 -30.254355 72.092666 -53.677843 -403.60804 0 2126900 -403.60821 -403.60821 -7.5307001 -19.465226 -9.6427277 6.5158531 -403.60821 0 2127000 -403.60821 -403.60821 1.8294175 -0.57233921 -3.1837786 9.2443704 -403.60821 0 2127100 -403.60821 -403.60821 2.7186125 3.0417816 3.3102158 1.8038402 -403.60821 0 2127200 -403.60821 -403.60821 -0.41647322 -0.25915164 -0.75298696 -0.23728106 -403.60821 0 2127300 -403.60821 -403.60821 0.17627099 0.25782095 0.21751482 0.053477204 -403.60821 0 2127400 -403.60821 -403.60821 0.19381965 0.20260956 0.20527297 0.17357642 -403.60821 0 2127500 -403.60821 -403.60821 -0.081681058 -0.072807643 -0.17067815 -0.0015573808 -403.60821 0 2127600 -403.60821 -403.60821 0.0042504472 0.016979272 0.014677308 -0.018905239 -403.60821 0 2127608 -403.60821 -403.60821 -0.0035722691 -0.0031932763 -0.017919522 0.010395991 -403.60821 0 Loop time of 18.266 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 = -403.606098379 -403.60821468 -403.60821468 Force two-norm initial, final = 0.884742 1.79929e-05 Force max component initial, final = 0.800418 1.53376e-05 Final line search alpha, max atom move = 1 1.53376e-05 Iterations, force evaluations = 837 1674 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.064 | 15.064 | 15.064 | 0.0 | 82.47 Neigh | 1.3114 | 1.3114 | 1.3114 | 0.0 | 7.18 Comm | 0.61016 | 0.61016 | 0.61016 | 0.0 | 3.34 Output | 0.00046301 | 0.00046301 | 0.00046301 | 0.0 | 0.00 Modify | 0.0019288 | 0.0019288 | 0.0019288 | 0.0 | 0.01 Other | | 1.278 | | | 7.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7424 ave 7424 max 7424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43302 ave 43302 max 43302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43302 Ave neighs/atom = 373.293 Neighbor list builds = 172 Dangerous builds = 103 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2127608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2127608 -403.54409 -403.54409 126.23536 -241.65892 -31.655282 652.02029 -403.54409 0 2127700 -403.54514 -403.54514 12.254187 15.192407 3.6851141 17.885041 -403.54514 0 2127800 -403.54515 -403.54515 -3.1479283 -2.670599 4.6336388 -11.406825 -403.54515 0 2127900 -403.54515 -403.54515 0.7741077 2.1070031 -0.13607846 0.35139844 -403.54515 0 2128000 -403.54515 -403.54515 -0.14188553 -0.30024279 0.1752709 -0.30068471 -403.54515 0 2128100 -403.54515 -403.54515 0.065467819 0.11765674 0.0079363386 0.070810374 -403.54515 0 2128200 -403.54515 -403.54515 0.056709335 0.037052126 0.055336193 0.077739686 -403.54515 0 2128300 -403.54515 -403.54515 -0.00056341335 -0.00026237893 -0.00081275167 -0.00061510946 -403.54515 0 2128320 -403.54515 -403.54515 0.0029553193 0.0029300488 0.00299118 0.0029447291 -403.54515 0 Loop time of 14.842 on 1 procs for 712 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.544093637 -403.545153011 -403.545153011 Force two-norm initial, final = 0.620528 4.39639e-06 Force max component initial, final = 0.558101 2.56056e-06 Final line search alpha, max atom move = 1 2.56056e-06 Iterations, force evaluations = 712 1424 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.744 | 12.744 | 12.744 | 0.0 | 85.87 Neigh | 0.47241 | 0.47241 | 0.47241 | 0.0 | 3.18 Comm | 0.33134 | 0.33134 | 0.33134 | 0.0 | 2.23 Output | 0.00032759 | 0.00032759 | 0.00032759 | 0.0 | 0.00 Modify | 0.001591 | 0.001591 | 0.001591 | 0.0 | 0.01 Other | | 1.292 | | | 8.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43278 ave 43278 max 43278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43278 Ave neighs/atom = 373.086 Neighbor list builds = 60 Dangerous builds = 39 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2128320 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2128320 -403.50851 -403.50851 59.012251 -142.87209 -33.710988 353.61983 -403.50851 0 2128400 -403.50885 -403.50885 -1.7570737 1.1814982 -3.2098215 -3.2428978 -403.50885 0 2128500 -403.50886 -403.50886 2.7403672 3.1113443 3.7943327 1.3154246 -403.50886 0 2128600 -403.50886 -403.50886 0.10088021 0.43272869 0.54250341 -0.67259147 -403.50886 0 2128700 -403.50886 -403.50886 -0.042247964 -0.11107327 -0.040543988 0.024873364 -403.50886 0 2128800 -403.50886 -403.50886 0.0023857801 0.019579387 0.013964691 -0.026386737 -403.50886 0 Loop time of 9.87252 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 = -403.508506631 -403.508855779 -403.508855779 Force two-norm initial, final = 0.342629 4.44155e-05 Force max component initial, final = 0.302722 2.25882e-05 Final line search alpha, max atom move = 1 2.25882e-05 Iterations, force evaluations = 480 960 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6564 | 8.6564 | 8.6564 | 0.0 | 87.68 Neigh | 0.24214 | 0.24214 | 0.24214 | 0.0 | 2.45 Comm | 0.23897 | 0.23897 | 0.23897 | 0.0 | 2.42 Output | 0.00021887 | 0.00021887 | 0.00021887 | 0.0 | 0.00 Modify | 0.02151 | 0.02151 | 0.02151 | 0.0 | 0.22 Other | | 0.7133 | | | 7.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43254 ave 43254 max 43254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43254 Ave neighs/atom = 372.879 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 : 2128800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2128800 -403.49991 -403.49991 21.16941 -18.548182 -16.749227 98.80564 -403.49991 0 2128900 -403.49994 -403.49994 -1.2785846 -0.18595709 -5.3331388 1.683342 -403.49994 0 2129000 -403.49994 -403.49994 -0.43864093 -0.62552347 -0.16080992 -0.52958939 -403.49994 0 2129100 -403.49994 -403.49994 -0.14452212 -0.20609867 -0.010359039 -0.21710866 -403.49994 0 2129200 -403.49994 -403.49994 -0.049655464 -0.40124692 0.32637627 -0.074095742 -403.49994 0 2129300 -403.49994 -403.49994 -0.012315793 -0.02836246 -0.041862109 0.033277189 -403.49994 0 2129400 -403.49994 -403.49994 -1.6154299e-05 -0.00021756812 -0.00012493591 0.00029404113 -403.49994 0 2129500 -403.49994 -403.49994 -1.055288e-06 -2.3208731e-06 4.8368006e-07 -1.3286708e-06 -403.49994 0 2129600 -403.49994 -403.49994 5.8709093e-08 1.5319854e-07 -7.8493545e-10 2.3713676e-08 -403.49994 0 2129639 -403.49994 -403.49994 1.0663352e-08 1.992301e-08 -2.7241555e-09 1.4791202e-08 -403.49994 0 Loop time of 16.941 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 = -403.499911358 -403.499944153 -403.499944153 Force two-norm initial, final = 0.0927329 2.42168e-11 Force max component initial, final = 0.0845899 1.7057e-11 Final line search alpha, max atom move = 1 1.7057e-11 Iterations, force evaluations = 839 1678 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.398 | 15.398 | 15.398 | 0.0 | 90.89 Neigh | 0.20332 | 0.20332 | 0.20332 | 0.0 | 1.20 Comm | 0.31187 | 0.31187 | 0.31187 | 0.0 | 1.84 Output | 0.00039268 | 0.00039268 | 0.00039268 | 0.0 | 0.00 Modify | 0.022225 | 0.022225 | 0.022225 | 0.0 | 0.13 Other | | 1.005 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43252 ave 43252 max 43252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43252 Ave neighs/atom = 372.862 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 : 2129639 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2129639 -403.51834 -403.51834 -49.780236 70.681138 -5.9946192 -214.02723 -403.51834 0 2129700 -403.51845 -403.51845 -2.5095464 -4.8185191 1.7906748 -4.500795 -403.51845 0 2129800 -403.51845 -403.51845 -0.31722272 -2.9991494 1.5705941 0.47688713 -403.51845 0 2129900 -403.51845 -403.51845 0.33075622 -0.42075835 1.2121029 0.2009241 -403.51845 0 2130000 -403.51845 -403.51845 0.012187037 0.09276781 0.046013135 -0.10221983 -403.51845 0 2130100 -403.51845 -403.51845 0.12340366 0.088315063 0.13454926 0.14734667 -403.51845 0 2130200 -403.51845 -403.51845 -0.028986022 -0.095790022 -0.029203536 0.038035491 -403.51845 0 2130300 -403.51845 -403.51845 -0.073956695 -0.052826185 -0.084138471 -0.084905429 -403.51845 0 2130400 -403.51845 -403.51845 0.012094487 0.040031597 -0.0044009985 0.0006528629 -403.51845 0 2130500 -403.51845 -403.51845 2.2963819e-06 3.0416064e-06 7.4034267e-07 3.1071966e-06 -403.51845 0 2130600 -403.51845 -403.51845 2.6211043e-08 4.0344804e-08 2.9313089e-08 8.9752351e-09 -403.51845 0 2130649 -403.51845 -403.51845 6.9143354e-09 8.2074921e-09 5.3665202e-09 7.1689939e-09 -403.51845 0 Loop time of 20.4267 on 1 procs for 1010 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.518343503 -403.518453844 -403.518453844 Force two-norm initial, final = 0.200477 1.50968e-11 Force max component initial, final = 0.183238 7.02626e-12 Final line search alpha, max atom move = 1 7.02626e-12 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.423 | 18.423 | 18.423 | 0.0 | 90.19 Neigh | 0.27403 | 0.27403 | 0.27403 | 0.0 | 1.34 Comm | 0.54007 | 0.54007 | 0.54007 | 0.0 | 2.64 Output | 0.00050282 | 0.00050282 | 0.00050282 | 0.0 | 0.00 Modify | 0.0023313 | 0.0023313 | 0.0023313 | 0.0 | 0.01 Other | | 1.187 | | | 5.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43232 ave 43232 max 43232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43232 Ave neighs/atom = 372.69 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 : 2130649 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2130649 -403.5638 -403.5638 -86.444207 176.99375 18.20887 -454.53524 -403.5638 0 2130700 -403.56431 -403.56431 -50.535512 -59.276746 -26.707521 -65.622269 -403.56431 0 2130800 -403.56434 -403.56434 -12.776798 -13.613367 -8.2846891 -16.432338 -403.56434 0 2130900 -403.56434 -403.56434 3.5708133 4.8683499 6.3557418 -0.51165173 -403.56434 0 2131000 -403.56435 -403.56435 -0.073690301 -0.2472128 -0.38689356 0.41303545 -403.56435 0 2131100 -403.56435 -403.56435 0.48623916 -0.068143423 0.89702514 0.62983575 -403.56435 0 2131200 -403.56435 -403.56435 0.0081287402 0.061777642 -0.024241601 -0.01314982 -403.56435 0 2131225 -403.56435 -403.56435 -0.021233911 -0.017420112 -0.0073601511 -0.038921471 -403.56435 0 Loop time of 13.1603 on 1 procs for 576 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.563795514 -403.564345646 -403.564345646 Force two-norm initial, final = 0.435473 4.99978e-05 Force max component initial, final = 0.389128 3.33217e-05 Final line search alpha, max atom move = 1 3.33217e-05 Iterations, force evaluations = 576 1152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.351 | 10.351 | 10.351 | 0.0 | 78.65 Neigh | 1.5054 | 1.5054 | 1.5054 | 0.0 | 11.44 Comm | 0.57836 | 0.57836 | 0.57836 | 0.0 | 4.39 Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.00 Modify | 0.02177 | 0.02177 | 0.02177 | 0.0 | 0.17 Other | | 0.7038 | | | 5.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43272 ave 43272 max 43272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43272 Ave neighs/atom = 373.034 Neighbor list builds = 178 Dangerous builds = 115 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2131225 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2131225 -403.63547 -403.63547 -150.6501 252.96099 36.67877 -741.59005 -403.63547 0 2131300 -403.63681 -403.63681 -16.383692 -16.869715 -29.933386 -2.3479739 -403.63681 0 2131400 -403.63683 -403.63683 -4.9700828 -12.752925 1.3240749 -3.4813986 -403.63683 0 2131500 -403.63684 -403.63684 1.2323885 2.3228184 0.23672563 1.1376215 -403.63684 0 2131600 -403.63684 -403.63684 0.91515257 2.3973369 -1.5419607 1.8900815 -403.63684 0 2131700 -403.63684 -403.63684 -0.059260298 0.11052203 0.0048893671 -0.29319229 -403.63684 0 2131800 -403.63684 -403.63684 0.052278888 0.011007215 0.13378808 0.01204137 -403.63684 0 2131900 -403.63684 -403.63684 -0.0069632002 -0.016549932 -0.032612319 0.028272651 -403.63684 0 2131966 -403.63684 -403.63684 -1.7553946e-05 -0.0029144146 0.0025753732 0.00028637958 -403.63684 0 Loop time of 15.6476 on 1 procs for 741 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.635465618 -403.636837319 -403.636837319 Force two-norm initial, final = 0.698312 5.12886e-06 Force max component initial, final = 0.634818 2.4942e-06 Final line search alpha, max atom move = 1 2.4942e-06 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.482 | 13.482 | 13.482 | 0.0 | 86.16 Neigh | 0.77752 | 0.77752 | 0.77752 | 0.0 | 4.97 Comm | 0.36129 | 0.36129 | 0.36129 | 0.0 | 2.31 Output | 0.00033903 | 0.00033903 | 0.00033903 | 0.0 | 0.00 Modify | 0.0017176 | 0.0017176 | 0.0017176 | 0.0 | 0.01 Other | | 1.024 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7442 ave 7442 max 7442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43288 ave 43288 max 43288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43288 Ave neighs/atom = 373.172 Neighbor list builds = 92 Dangerous builds = 51 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2131966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2131966 -403.73234 -403.73234 -192.72922 349.52473 55.485705 -983.1981 -403.73234 0 2132000 -403.7346 -403.7346 -10.138276 4.4232562 44.952434 -79.790518 -403.7346 0 2132100 -403.7348 -403.7348 -2.3882452 -1.8196638 -2.9654762 -2.3795956 -403.7348 0 2132200 -403.7348 -403.7348 1.0130399 -2.3237929 2.2946433 3.0682693 -403.7348 0 2132300 -403.73481 -403.73481 -1.1833142 -2.583727 -1.1164984 0.15028283 -403.73481 0 2132400 -403.73481 -403.73481 -0.030578148 0.45270489 0.27738693 -0.82182626 -403.73481 0 2132500 -403.73481 -403.73481 -0.020795033 -0.077159909 0.032215619 -0.01744081 -403.73481 0 2132600 -403.73481 -403.73481 -0.017669678 0.0033805775 -0.048573302 -0.007816311 -403.73481 0 2132700 -403.73481 -403.73481 -0.0010336202 -0.0010351324 -0.0010729674 -0.00099276084 -403.73481 0 2132800 -403.73481 -403.73481 -6.481768e-06 -7.8282055e-06 -4.6881711e-06 -6.9289272e-06 -403.73481 0 2132900 -403.73481 -403.73481 -7.1962177e-08 4.4782265e-08 -4.3128162e-08 -2.1754063e-07 -403.73481 0 2132976 -403.73481 -403.73481 -4.2666386e-09 -7.4556653e-09 6.713492e-10 -6.0155998e-09 -403.73481 0 Loop time of 21.1923 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 = -403.732337265 -403.734805471 -403.734805471 Force two-norm initial, final = 0.930408 8.6875e-12 Force max component initial, final = 0.84151 6.37913e-12 Final line search alpha, max atom move = 1 6.37913e-12 Iterations, force evaluations = 1010 2020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.592 | 18.592 | 18.592 | 0.0 | 87.73 Neigh | 0.8232 | 0.8232 | 0.8232 | 0.0 | 3.88 Comm | 0.66761 | 0.66761 | 0.66761 | 0.0 | 3.15 Output | 0.00048232 | 0.00048232 | 0.00048232 | 0.0 | 0.00 Modify | 0.0022545 | 0.0022545 | 0.0022545 | 0.0 | 0.01 Other | | 1.106 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7431 ave 7431 max 7431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43264 ave 43264 max 43264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43264 Ave neighs/atom = 372.966 Neighbor list builds = 110 Dangerous builds = 65 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2132976 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2132976 -403.85298 -403.85298 -246.17686 406.4093 78.084068 -1223.0239 -403.85298 0 2133000 -403.85629 -403.85629 -89.309859 0.027391048 -236.44443 -31.512542 -403.85629 0 2133100 -403.85678 -403.85678 -2.0233282 -5.158992 5.2265532 -6.1375459 -403.85678 0 2133200 -403.85681 -403.85681 -3.9482707 -8.1137623 -1.2187081 -2.5123418 -403.85681 0 2133300 -403.85682 -403.85682 0.48172133 -1.2253484 0.55810014 2.1124122 -403.85682 0 2133400 -403.85682 -403.85682 0.21296197 -0.35488959 0.55561285 0.43816265 -403.85682 0 2133500 -403.85682 -403.85682 0.23905892 0.37674797 0.29429094 0.046137867 -403.85682 0 2133600 -403.85682 -403.85682 -0.10609852 -0.043154472 -0.10667301 -0.16846807 -403.85682 0 2133700 -403.85682 -403.85682 0.0059233238 0.030388708 -0.013576445 0.00095770843 -403.85682 0 2133792 -403.85682 -403.85682 2.8021695e-06 -5.710819e-06 1.9066078e-05 -4.9487507e-06 -403.85682 0 Loop time of 17.482 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 = -403.852982643 -403.856816963 -403.856816963 Force two-norm initial, final = 1.1494 3.4765e-08 Force max component initial, final = 1.04657 1.63121e-08 Final line search alpha, max atom move = 1 1.63121e-08 Iterations, force evaluations = 816 1632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.601 | 14.601 | 14.601 | 0.0 | 83.52 Neigh | 1.1382 | 1.1382 | 1.1382 | 0.0 | 6.51 Comm | 0.4245 | 0.4245 | 0.4245 | 0.0 | 2.43 Output | 0.00037813 | 0.00037813 | 0.00037813 | 0.0 | 0.00 Modify | 0.0018394 | 0.0018394 | 0.0018394 | 0.0 | 0.01 Other | | 1.316 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43264 ave 43264 max 43264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43264 Ave neighs/atom = 372.966 Neighbor list builds = 131 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 : 2133792 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2133792 -403.99537 -403.99537 -282.01678 459.85285 107.86472 -1413.7679 -403.99537 0 2133800 -403.99896 -403.99896 23.331889 -56.398213 186.20154 -59.80766 -403.99896 0 2133900 -404.00053 -404.00053 -25.695857 -42.375128 -5.5905788 -29.121864 -404.00053 0 2134000 -404.00064 -404.00064 -2.3126629 2.1766751 -2.9500529 -6.164611 -404.00064 0 2134100 -404.00064 -404.00064 -0.43509741 4.2650128 -4.2591428 -1.3111622 -404.00064 0 2134200 -404.00064 -404.00064 0.80061015 0.41398285 1.3827817 0.60506586 -404.00064 0 2134300 -404.00064 -404.00064 -0.10536656 -0.4938591 -1.0001219 1.1778813 -404.00064 0 2134400 -404.00064 -404.00064 -0.7574983 -1.1356066 -1.1781195 0.041231141 -404.00064 0 2134500 -404.00064 -404.00064 -0.069000059 -0.03776725 -0.040099177 -0.12913375 -404.00064 0 2134600 -404.00064 -404.00064 -0.017767987 -0.018376343 -0.018618262 -0.016309356 -404.00064 0 2134700 -404.00064 -404.00064 -0.0023825207 0.0049917685 -0.01457138 0.0024320493 -404.00064 0 2134800 -404.00064 -404.00064 0.00018936977 -0.00028449704 0.00045781368 0.00039479267 -404.00064 0 2134900 -404.00064 -404.00064 4.8232022e-08 1.0952694e-06 -1.8141198e-06 8.6354643e-07 -404.00064 0 2134996 -404.00064 -404.00064 1.5771222e-07 2.1665441e-07 1.0059757e-07 1.5588467e-07 -404.00064 0 Loop time of 25.3118 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 = -403.995370959 -404.000643848 -404.000643848 Force two-norm initial, final = 1.32776 2.44723e-10 Force max component initial, final = 1.20949 1.85261e-10 Final line search alpha, max atom move = 1 1.85261e-10 Iterations, force evaluations = 1204 2408 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.935 | 21.935 | 21.935 | 0.0 | 86.66 Neigh | 1.0117 | 1.0117 | 1.0117 | 0.0 | 4.00 Comm | 0.73057 | 0.73057 | 0.73057 | 0.0 | 2.89 Output | 0.00063634 | 0.00063634 | 0.00063634 | 0.0 | 0.00 Modify | 0.0027294 | 0.0027294 | 0.0027294 | 0.0 | 0.01 Other | | 1.631 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7412 ave 7412 max 7412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43232 ave 43232 max 43232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43232 Ave neighs/atom = 372.69 Neighbor list builds = 132 Dangerous builds = 77 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2134996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2134996 -404.15681 -404.15681 -312.44783 483.47951 141.06705 -1561.89 -404.15681 0 2135000 -404.1606 -404.1606 973.21012 477.97491 1269.3832 1172.2722 -404.1606 0 2135100 -404.16326 -404.16326 43.375602 27.872692 -10.525614 112.77973 -404.16326 0 2135200 -404.16343 -404.16343 0.35865468 10.525042 5.1168067 -14.565884 -404.16343 0 2135300 -404.16344 -404.16344 5.9770053 5.2744416 8.1504029 4.5061713 -404.16344 0 2135400 -404.16344 -404.16344 -0.42441397 0.38336784 -1.6951153 0.038505542 -404.16344 0 2135500 -404.16344 -404.16344 0.15350939 -0.43370446 -0.5506985 1.4449311 -404.16344 0 2135600 -404.16344 -404.16344 0.35728825 -0.11212563 -0.16034958 1.34434 -404.16344 0 2135700 -404.16344 -404.16344 0.21975374 0.41845487 0.50936983 -0.26856348 -404.16344 0 2135800 -404.16344 -404.16344 0.1290817 0.48843482 0.34422504 -0.44541477 -404.16344 0 2135900 -404.16344 -404.16344 0.29510437 0.38168687 0.39321742 0.11040881 -404.16344 0 2136000 -404.16344 -404.16344 0.29960339 0.38445688 0.41648207 0.097871229 -404.16344 0 2136100 -404.16344 -404.16344 0.0089491869 -0.0042751912 -0.020900933 0.052023685 -404.16344 0 2136200 -404.16344 -404.16344 -0.02546002 -0.023142178 -0.022928872 -0.030309008 -404.16344 0 2136300 -404.16344 -404.16344 -0.17849451 -0.16375567 -0.058815198 -0.31291267 -404.16344 0 2136400 -404.16344 -404.16344 -0.012488262 -0.0093802927 -0.010266023 -0.017818471 -404.16344 0 2136479 -404.16344 -404.16344 0.00059904814 0.00076162471 -0.0075550565 0.0085905763 -404.16344 0 Loop time of 32.3257 on 1 procs for 1483 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 = -404.156807175 -404.163442812 -404.163442812 Force two-norm initial, final = 1.46318 1.01865e-05 Force max component initial, final = 1.33582 7.34839e-06 Final line search alpha, max atom move = 0.5 3.67419e-06 Iterations, force evaluations = 1483 2966 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.84 | 26.84 | 26.84 | 0.0 | 83.03 Neigh | 2.4075 | 2.4075 | 2.4075 | 0.0 | 7.45 Comm | 1.0692 | 1.0692 | 1.0692 | 0.0 | 3.31 Output | 0.00076222 | 0.00076222 | 0.00076222 | 0.0 | 0.00 Modify | 0.0033548 | 0.0033548 | 0.0033548 | 0.0 | 0.01 Other | | 2.005 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7403 ave 7403 max 7403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43248 ave 43248 max 43248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43248 Ave neighs/atom = 372.828 Neighbor list builds = 301 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 : 2136479 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2136479 -404.33264 -404.33264 -344.89133 450.59395 178.39367 -1663.6616 -404.33264 0 2136500 -404.33925 -404.33925 -137.68818 -93.627337 -251.30997 -68.127242 -404.33925 0 2136600 -404.34025 -404.34025 -37.809821 -32.617776 -66.760761 -14.050925 -404.34025 0 2136700 -404.34038 -404.34038 -4.0960046 -16.761187 -24.731335 29.204508 -404.34038 0 2136800 -404.34041 -404.34041 1.3639044 -1.2113531 -7.0111052 12.314171 -404.34041 0 2136900 -404.34041 -404.34041 0.68016501 -0.4045256 2.1044544 0.34056628 -404.34041 0 2137000 -404.34041 -404.34041 0.11221448 0.15438362 0.66274631 -0.48048649 -404.34041 0 2137100 -404.34041 -404.34041 0.10674294 -0.044788879 -0.037696586 0.40271427 -404.34041 0 2137200 -404.34041 -404.34041 -0.3378399 -1.5888934 0.30968653 0.26568714 -404.34041 0 2137300 -404.34041 -404.34041 -0.001745981 -0.0052866699 -0.052455851 0.052504577 -404.34041 0 2137302 -404.34041 -404.34041 0.0023988049 0.0033544146 0.075739727 -0.071897727 -404.34041 0 Loop time of 19.347 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 = -404.332643778 -404.340414037 -404.340414037 Force two-norm initial, final = 1.54711 9.31053e-05 Force max component initial, final = 1.42241 6.47368e-05 Final line search alpha, max atom move = 1 6.47368e-05 Iterations, force evaluations = 823 1646 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.975 | 14.975 | 14.975 | 0.0 | 77.40 Neigh | 2.5674 | 2.5674 | 2.5674 | 0.0 | 13.27 Comm | 0.67912 | 0.67912 | 0.67912 | 0.0 | 3.51 Output | 0.041374 | 0.041374 | 0.041374 | 0.0 | 0.21 Modify | 0.001868 | 0.001868 | 0.001868 | 0.0 | 0.01 Other | | 1.083 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7403 ave 7403 max 7403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43260 ave 43260 max 43260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43260 Ave neighs/atom = 372.931 Neighbor list builds = 323 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 : 2137302 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2137302 -404.51679 -404.51679 -343.18428 439.71758 230.70743 -1699.9779 -404.51679 0 2137400 -404.52506 -404.52506 26.017067 126.39236 6.1252668 -54.466425 -404.52506 0 2137500 -404.52518 -404.52518 -2.5134021 -1.0007816 -2.6890463 -3.8503785 -404.52518 0 2137600 -404.52518 -404.52518 -0.51850181 1.6019931 -0.058019545 -3.099479 -404.52518 0 2137700 -404.52519 -404.52519 -2.4921116 -3.4172996 -1.918341 -2.1406942 -404.52519 0 2137800 -404.52519 -404.52519 0.06298247 0.068895866 0.19306401 -0.07301246 -404.52519 0 2137900 -404.52519 -404.52519 -0.075458725 -0.17718055 -0.046078085 -0.0031175424 -404.52519 0 2137969 -404.52519 -404.52519 0.005546299 -0.00074756791 0.00094666066 0.016439804 -404.52519 0 Loop time of 14.1798 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 = -404.516785223 -404.525186114 -404.525186114 Force two-norm initial, final = 1.58242 1.49495e-05 Force max component initial, final = 1.45296 1.40542e-05 Final line search alpha, max atom move = 1 1.40542e-05 Iterations, force evaluations = 667 1334 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.087 | 12.087 | 12.087 | 0.0 | 85.24 Neigh | 0.77751 | 0.77751 | 0.77751 | 0.0 | 5.48 Comm | 0.36683 | 0.36683 | 0.36683 | 0.0 | 2.59 Output | 0.00030375 | 0.00030375 | 0.00030375 | 0.0 | 0.00 Modify | 0.021869 | 0.021869 | 0.021869 | 0.0 | 0.15 Other | | 0.9259 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7403 ave 7403 max 7403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43328 ave 43328 max 43328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43328 Ave neighs/atom = 373.517 Neighbor list builds = 92 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 : 2137969 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2137969 -404.70181 -404.70181 -343.4561 370.31779 289.17104 -1689.8571 -404.70181 0 2138000 -404.70939 -404.70939 -172.69597 -119.36073 -363.09191 -35.635264 -404.70939 0 2138100 -404.71021 -404.71021 49.050254 62.17022 80.811835 4.1687068 -404.71021 0 2138200 -404.71027 -404.71027 -1.5172812 9.9291585 -9.4550412 -5.025961 -404.71027 0 2138300 -404.71028 -404.71028 1.7656597 1.7097526 4.9308492 -1.3436228 -404.71028 0 2138400 -404.71028 -404.71028 0.047418299 -2.495893 0.50118505 2.1369628 -404.71028 0 2138500 -404.71028 -404.71028 0.62310826 2.3033084 -0.035367209 -0.39861638 -404.71028 0 2138600 -404.71028 -404.71028 -0.085279007 -0.07923746 -0.056317869 -0.12028169 -404.71028 0 2138635 -404.71028 -404.71028 0.038960097 0.035931641 0.059424322 0.021524328 -404.71028 0 Loop time of 15.3079 on 1 procs for 666 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.701814984 -404.710279969 -404.710279969 Force two-norm initial, final = 1.56742 7.0451e-05 Force max component initial, final = 1.44381 5.07551e-05 Final line search alpha, max atom move = 1 5.07551e-05 Iterations, force evaluations = 666 1332 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.268 | 12.268 | 12.268 | 0.0 | 80.14 Neigh | 1.8938 | 1.8938 | 1.8938 | 0.0 | 12.37 Comm | 0.32743 | 0.32743 | 0.32743 | 0.0 | 2.14 Output | 0.020795 | 0.020795 | 0.020795 | 0.0 | 0.14 Modify | 0.021942 | 0.021942 | 0.021942 | 0.0 | 0.14 Other | | 0.7761 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7385 ave 7385 max 7385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43372 ave 43372 max 43372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43372 Ave neighs/atom = 373.897 Neighbor list builds = 216 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 : 2138635 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2138635 -404.87916 -404.87916 -319.66887 259.50657 358.65419 -1577.1674 -404.87916 0 2138700 -404.88655 -404.88655 -8.4716855 -63.976604 55.43435 -16.872803 -404.88655 0 2138800 -404.8868 -404.8868 -3.5937148 -0.30759029 -0.96505684 -9.5084973 -404.8868 0 2138900 -404.88681 -404.88681 0.27089462 1.9290709 1.8870248 -3.0034118 -404.88681 0 2139000 -404.88681 -404.88681 -2.9221911 -2.0187365 -2.0450052 -4.7028317 -404.88681 0 2139100 -404.88682 -404.88682 0.21317551 0.17364719 0.31035149 0.15552786 -404.88682 0 2139200 -404.88682 -404.88682 0.064309298 0.13238845 -0.017526402 0.078065846 -404.88682 0 2139300 -404.88682 -404.88682 -0.013247132 -0.0065213884 -0.006503385 -0.026716622 -404.88682 0 2139400 -404.88682 -404.88682 0.0002332424 -0.00019008518 0.00051323355 0.00037657883 -404.88682 0 2139500 -404.88682 -404.88682 3.4786631e-09 8.6173218e-09 9.3445831e-09 -7.5259155e-09 -404.88682 0 2139600 -404.88682 -404.88682 5.3869288e-09 2.4237919e-09 -2.0813527e-09 1.5818347e-08 -404.88682 0 2139630 -404.88682 -404.88682 1.3000261e-09 1.4767044e-09 3.9844052e-09 -1.5610313e-09 -404.88682 0 Loop time of 21.4518 on 1 procs for 995 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.879164325 -404.886815302 -404.886815302 Force two-norm initial, final = 1.46538 4.98605e-12 Force max component initial, final = 1.34711 3.40198e-12 Final line search alpha, max atom move = 1 3.40198e-12 Iterations, force evaluations = 995 1990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.151 | 18.151 | 18.151 | 0.0 | 84.61 Neigh | 1.3159 | 1.3159 | 1.3159 | 0.0 | 6.13 Comm | 0.65122 | 0.65122 | 0.65122 | 0.0 | 3.04 Output | 0.00049305 | 0.00049305 | 0.00049305 | 0.0 | 0.00 Modify | 0.02271 | 0.02271 | 0.02271 | 0.0 | 0.11 Other | | 1.311 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7386 ave 7386 max 7386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43404 ave 43404 max 43404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43404 Ave neighs/atom = 374.172 Neighbor list builds = 168 Dangerous builds = 102 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2139630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2139630 -405.03901 -405.03901 -301.31807 71.260187 427.73566 -1402.9501 -405.03901 0 2139700 -405.04499 -405.04499 28.419991 23.274851 9.7927947 52.192328 -405.04499 0 2139800 -405.04519 -405.04519 9.0843243 10.443873 21.75349 -4.9443903 -405.04519 0 2139900 -405.0452 -405.0452 2.3767537 3.0944014 0.55534722 3.4805127 -405.0452 0 2140000 -405.0452 -405.0452 -0.0897756 0.2324643 -0.56642241 0.064631314 -405.0452 0 2140100 -405.0452 -405.0452 -0.26434288 -0.89268173 -0.24307356 0.34272665 -405.0452 0 2140200 -405.0452 -405.0452 0.033270649 0.11102324 0.14159271 -0.152804 -405.0452 0 2140300 -405.0452 -405.0452 -0.02202503 -0.02420258 -0.023042361 -0.018830149 -405.0452 0 2140400 -405.0452 -405.0452 -0.00018612619 -0.00014831938 -0.00027232351 -0.00013773569 -405.0452 0 2140500 -405.0452 -405.0452 1.5223729e-08 -3.6762079e-08 1.1212956e-07 -2.9696293e-08 -405.0452 0 2140564 -405.0452 -405.0452 2.649664e-08 -2.9933993e-08 1.3131586e-07 -2.1891946e-08 -405.0452 0 Loop time of 19.9657 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 = -405.039012832 -405.04519991 -405.04519991 Force two-norm initial, final = 1.31319 1.19501e-10 Force max component initial, final = 1.19797 1.12084e-10 Final line search alpha, max atom move = 1 1.12084e-10 Iterations, force evaluations = 934 1868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.154 | 17.154 | 17.154 | 0.0 | 85.92 Neigh | 1.2209 | 1.2209 | 1.2209 | 0.0 | 6.11 Comm | 0.47998 | 0.47998 | 0.47998 | 0.0 | 2.40 Output | 0.00046992 | 0.00046992 | 0.00046992 | 0.0 | 0.00 Modify | 0.0021682 | 0.0021682 | 0.0021682 | 0.0 | 0.01 Other | | 1.109 | | | 5.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7397 ave 7397 max 7397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43392 ave 43392 max 43392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43392 Ave neighs/atom = 374.069 Neighbor list builds = 138 Dangerous builds = 83 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2140564 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2140564 -405.1717 -405.1717 -235.44862 -93.546494 505.76779 -1118.5672 -405.1717 0 2140600 -405.17541 -405.17541 57.472259 71.05931 54.343833 47.013634 -405.17541 0 2140700 -405.1759 -405.1759 -16.916574 -13.182073 -41.431835 3.8641865 -405.1759 0 2140800 -405.17593 -405.17593 0.20723411 4.9355642 0.68617973 -5.0000416 -405.17593 0 2140900 -405.17593 -405.17593 2.3172526 0.65425945 2.3806117 3.9168865 -405.17593 0 2141000 -405.17593 -405.17593 -0.17341691 -0.19451596 -0.28759085 -0.038143922 -405.17593 0 2141100 -405.17593 -405.17593 -0.034268555 -0.10352461 0.023675938 -0.022956997 -405.17593 0 2141200 -405.17593 -405.17593 0.0066285849 -0.027756274 0.035612653 0.012029375 -405.17593 0 2141261 -405.17593 -405.17593 -0.0040651914 0.0067494752 0.022089726 -0.041034775 -405.17593 0 Loop time of 15.1783 on 1 procs for 697 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.171704364 -405.175934885 -405.175934885 Force two-norm initial, final = 1.09908 4.33475e-05 Force max component initial, final = 0.954889 3.50379e-05 Final line search alpha, max atom move = 1 3.50379e-05 Iterations, force evaluations = 697 1394 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.703 | 12.703 | 12.703 | 0.0 | 83.69 Neigh | 1.1221 | 1.1221 | 1.1221 | 0.0 | 7.39 Comm | 0.43106 | 0.43106 | 0.43106 | 0.0 | 2.84 Output | 0.00035501 | 0.00035501 | 0.00035501 | 0.0 | 0.00 Modify | 0.021899 | 0.021899 | 0.021899 | 0.0 | 0.14 Other | | 0.9001 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7388 ave 7388 max 7388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43376 ave 43376 max 43376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43376 Ave neighs/atom = 373.931 Neighbor list builds = 134 Dangerous builds = 80 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2141261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2141261 -405.26939 -405.26939 -162.47989 -271.7809 576.41142 -792.07018 -405.26939 0 2141300 -405.27156 -405.27156 3.430925 -97.340934 48.530114 59.103596 -405.27156 0 2141400 -405.27174 -405.27174 0.51819168 1.2658879 0.99484294 -0.70615584 -405.27174 0 2141500 -405.27174 -405.27174 -4.0868052 -11.000045 -5.8896626 4.6292918 -405.27174 0 2141600 -405.27174 -405.27174 -0.64557317 0.55233993 -1.2012915 -1.287768 -405.27174 0 2141700 -405.27174 -405.27174 0.38079273 1.4891092 -0.71731966 0.3705887 -405.27174 0 2141800 -405.27174 -405.27174 0.0050059692 -0.021915951 0.023628378 0.013305481 -405.27174 0 2141900 -405.27174 -405.27174 0.0058521902 0.013157816 0.020245412 -0.015846657 -405.27174 0 2142000 -405.27174 -405.27174 0.0036455921 0.059629502 -0.039959754 -0.0087329721 -405.27174 0 2142100 -405.27174 -405.27174 -5.3732851e-08 1.6400992e-07 -5.3187486e-07 2.066664e-07 -405.27174 0 2142200 -405.27174 -405.27174 -1.8168265e-08 -1.385695e-08 -1.5985187e-09 -3.9049327e-08 -405.27174 0 2142213 -405.27174 -405.27174 6.1369651e-09 9.667258e-09 7.1275829e-09 1.6160545e-09 -405.27174 0 Loop time of 19.7683 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 = -405.269387784 -405.271741284 -405.271741284 Force two-norm initial, final = 0.899478 2.58493e-11 Force max component initial, final = 0.676035 8.25088e-12 Final line search alpha, max atom move = 1 8.25088e-12 Iterations, force evaluations = 952 1904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.583 | 17.583 | 17.583 | 0.0 | 88.94 Neigh | 0.49421 | 0.49421 | 0.49421 | 0.0 | 2.50 Comm | 0.40911 | 0.40911 | 0.40911 | 0.0 | 2.07 Output | 0.00054121 | 0.00054121 | 0.00054121 | 0.0 | 0.00 Modify | 0.0022404 | 0.0022404 | 0.0022404 | 0.0 | 0.01 Other | | 1.28 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7388 ave 7388 max 7388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43360 ave 43360 max 43360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43360 Ave neighs/atom = 373.793 Neighbor list builds = 73 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2142213 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2142213 -405.3283 -405.3283 -114.08871 -453.76104 613.61917 -502.12426 -405.3283 0 2142300 -405.32927 -405.32927 -2.1441625 2.2646031 -9.451413 0.75432249 -405.32927 0 2142400 -405.32928 -405.32928 2.2508196 1.7282331 1.8405979 3.1836277 -405.32928 0 2142500 -405.32928 -405.32928 -1.3096116 -0.84777731 -0.53451231 -2.5465453 -405.32928 0 2142600 -405.32928 -405.32928 0.0011148927 0.097416558 0.080660865 -0.17473274 -405.32928 0 2142678 -405.32928 -405.32928 0.042608048 -0.075248599 0.012882118 0.19019062 -405.32928 0 Loop time of 10.0726 on 1 procs for 465 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -405.328297439 -405.329283468 -405.329283468 Force two-norm initial, final = 0.793117 0.000197333 Force max component initial, final = 0.523655 0.000162322 Final line search alpha, max atom move = 0.5 8.11612e-05 Iterations, force evaluations = 465 936 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2515 | 8.2515 | 8.2515 | 0.0 | 81.92 Neigh | 0.77233 | 0.77233 | 0.77233 | 0.0 | 7.67 Comm | 0.32491 | 0.32491 | 0.32491 | 0.0 | 3.23 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.00 Modify | 0.021421 | 0.021421 | 0.021421 | 0.0 | 0.21 Other | | 0.7022 | | | 6.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7388 ave 7388 max 7388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43331 ave 43331 max 43331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43331 Ave neighs/atom = 373.543 Neighbor list builds = 72 Dangerous builds = 40 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2142678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2142678 -405.34965 -405.34965 -21.993171 -573.19296 645.25769 -138.04425 -405.34965 0 2142700 -405.35003 -405.35003 13.889577 20.235338 11.260631 10.172762 -405.35003 0 2142800 -405.35005 -405.35005 5.590989 11.624237 10.607567 -5.4588372 -405.35005 0 2142900 -405.35006 -405.35006 -0.32880846 2.6719472 -0.16216681 -3.4962057 -405.35006 0 2143000 -405.35006 -405.35006 1.0674699 5.4407881 0.61562005 -2.8539986 -405.35006 0 2143100 -405.35006 -405.35006 0.31012175 0.34789281 0.12235863 0.4601138 -405.35006 0 2143200 -405.35006 -405.35006 -0.20746053 -0.025511634 -0.17488652 -0.42198343 -405.35006 0 2143300 -405.35006 -405.35006 0.034698817 0.029172778 0.059066256 0.015857416 -405.35006 0 2143305 -405.35006 -405.35006 0.0067508972 0.090797619 -0.059931977 -0.010612951 -405.35006 0 Loop time of 13.3894 on 1 procs for 627 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.349651884 -405.350056312 -405.350056312 Force two-norm initial, final = 0.74798 0.00010015 Force max component initial, final = 0.550608 7.75125e-05 Final line search alpha, max atom move = 1 7.75125e-05 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.137 | 11.137 | 11.137 | 0.0 | 83.18 Neigh | 0.77953 | 0.77953 | 0.77953 | 0.0 | 5.82 Comm | 0.34041 | 0.34041 | 0.34041 | 0.0 | 2.54 Output | 0.00032759 | 0.00032759 | 0.00032759 | 0.0 | 0.00 Modify | 0.021781 | 0.021781 | 0.021781 | 0.0 | 0.16 Other | | 1.111 | | | 8.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7397 ave 7397 max 7397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43283 ave 43283 max 43283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43283 Ave neighs/atom = 373.129 Neighbor list builds = 96 Dangerous builds = 58 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2143305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2143305 -405.33921 -405.33921 16.972368 -678.56998 638.76219 90.724893 -405.33921 0 2143400 -405.33945 -405.33945 1.6908607 0.39405632 1.3090923 3.3694335 -405.33945 0 2143500 -405.33945 -405.33945 -1.121767 -1.2862504 -2.3911107 0.3120602 -405.33945 0 2143600 -405.33945 -405.33945 -0.051140359 0.078341842 0.032188304 -0.26395122 -405.33945 0 2143700 -405.33945 -405.33945 0.044899769 0.16735681 -0.056230372 0.023572866 -405.33945 0 2143800 -405.33945 -405.33945 -0.012829866 -0.0083940822 -0.01908385 -0.011011664 -405.33945 0 2143900 -405.33945 -405.33945 0.00046690281 -0.002047627 0.0017167606 0.0017315749 -405.33945 0 2144000 -405.33945 -405.33945 0.0001051054 0.00048929513 0.00021973174 -0.00039371066 -405.33945 0 2144100 -405.33945 -405.33945 1.6125664e-08 1.9349636e-09 2.3554918e-08 2.2887111e-08 -405.33945 0 2144200 -405.33945 -405.33945 1.0588004e-08 1.5280572e-08 9.196318e-09 7.2871231e-09 -405.33945 0 2144247 -405.33945 -405.33945 4.9782011e-09 1.0627325e-08 7.5455997e-09 -3.2383214e-09 -405.33945 0 Loop time of 18.9472 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 = -405.339207508 -405.339448389 -405.339448389 Force two-norm initial, final = 0.79972 1.30291e-11 Force max component initial, final = 0.579086 9.07277e-12 Final line search alpha, max atom move = 1 9.07277e-12 Iterations, force evaluations = 942 1884 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.993 | 16.993 | 16.993 | 0.0 | 89.69 Neigh | 0.17013 | 0.17013 | 0.17013 | 0.0 | 0.90 Comm | 0.45161 | 0.45161 | 0.45161 | 0.0 | 2.38 Output | 0.00046778 | 0.00046778 | 0.00046778 | 0.0 | 0.00 Modify | 0.038964 | 0.038964 | 0.038964 | 0.0 | 0.21 Other | | 1.293 | | | 6.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7397 ave 7397 max 7397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43310 ave 43310 max 43310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43310 Ave neighs/atom = 373.362 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 : 2144247 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2144247 -405.30469 -405.30469 58.689755 -750.83812 626.42021 300.48718 -405.30469 0 2144300 -405.30518 -405.30518 15.436291 7.712143 22.757646 15.839083 -405.30518 0 2144400 -405.3052 -405.3052 1.0078439 1.653322 -1.5287285 2.8989383 -405.3052 0 2144500 -405.3052 -405.3052 0.15676125 2.3430319 -1.5158124 -0.35693576 -405.3052 0 2144600 -405.3052 -405.3052 -0.29628738 -0.27497066 -0.15584467 -0.45804682 -405.3052 0 2144700 -405.3052 -405.3052 0.058703401 0.071071221 0.00013606818 0.10490291 -405.3052 0 2144786 -405.3052 -405.3052 -0.0085182454 -0.0064755952 0.0012605064 -0.020339648 -405.3052 0 Loop time of 11.3135 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 = -405.304685227 -405.305200786 -405.305200786 Force two-norm initial, final = 0.877397 1.96062e-05 Force max component initial, final = 0.640766 1.73567e-05 Final line search alpha, max atom move = 1 1.73567e-05 Iterations, force evaluations = 539 1078 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8622 | 9.8622 | 9.8622 | 0.0 | 87.17 Neigh | 0.50478 | 0.50478 | 0.50478 | 0.0 | 4.46 Comm | 0.22292 | 0.22292 | 0.22292 | 0.0 | 1.97 Output | 0.00023746 | 0.00023746 | 0.00023746 | 0.0 | 0.00 Modify | 0.0012622 | 0.0012622 | 0.0012622 | 0.0 | 0.01 Other | | 0.7221 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43362 ave 43362 max 43362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43362 Ave neighs/atom = 373.81 Neighbor list builds = 60 Dangerous builds = 33 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2144786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2144786 -405.31168 -405.31168 -8.9491951 -2.6278431 1.423868 -25.64361 -405.31168 0 2144800 -405.31169 -405.31169 -1.8030153 -0.71888023 -3.3857953 -1.3043705 -405.31169 0 2144900 -405.31169 -405.31169 0.26136744 -0.30317289 1.5978969 -0.51062166 -405.31169 0 2145000 -405.31169 -405.31169 -0.054226391 -0.045693 -0.35669054 0.23970436 -405.31169 0 2145100 -405.31169 -405.31169 0.16769776 0.013081272 0.40422404 0.085787968 -405.31169 0 2145200 -405.31169 -405.31169 0.00089454736 0.093167095 -0.089879947 -0.00060350582 -405.31169 0 2145300 -405.31169 -405.31169 0.00020085597 0.00011253366 0.0003312503 0.00015878396 -405.31169 0 2145303 -405.31169 -405.31169 -1.2101349e-05 -1.1322186e-05 7.4276248e-06 -3.2409487e-05 -405.31169 0 Loop time of 10.3576 on 1 procs for 517 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.311678613 -405.311688055 -405.311688055 Force two-norm initial, final = 0.0273782 7.04136e-08 Force max component initial, final = 0.0218852 2.76595e-08 Final line search alpha, max atom move = 1 2.76595e-08 Iterations, force evaluations = 517 1034 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2204 | 9.2204 | 9.2204 | 0.0 | 89.02 Neigh | 0.028755 | 0.028755 | 0.028755 | 0.0 | 0.28 Comm | 0.27231 | 0.27231 | 0.27231 | 0.0 | 2.63 Output | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.00 Modify | 0.0011432 | 0.0011432 | 0.0011432 | 0.0 | 0.01 Other | | 0.8347 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 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 : 2145303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2145303 -405.26284 -405.26284 73.543058 -737.74898 589.0857 369.29246 -405.26284 0 2145400 -405.2636 -405.2636 17.157812 18.908788 17.058288 15.506359 -405.2636 0 2145500 -405.2636 -405.2636 0.24075558 -1.9703976 -0.2440392 2.9367036 -405.2636 0 2145600 -405.2636 -405.2636 -1.8227919 -0.38638171 -2.4679988 -2.6139953 -405.2636 0 2145700 -405.2636 -405.2636 0.70322119 -0.56766569 1.2069014 1.4704279 -405.2636 0 2145800 -405.2636 -405.2636 0.012235554 0.018035984 0.072504236 -0.053833558 -405.2636 0 2145900 -405.2636 -405.2636 0.054081747 0.085120096 0.03340072 0.043724426 -405.2636 0 2145930 -405.2636 -405.2636 -0.0053318799 0.0032363757 -0.016444948 -0.0027870673 -405.2636 0 Loop time of 13.2177 on 1 procs for 627 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.262840037 -405.263602252 -405.263602252 Force two-norm initial, final = 0.873499 2.31642e-05 Force max component initial, final = 0.629618 1.40313e-05 Final line search alpha, max atom move = 1 1.40313e-05 Iterations, force evaluations = 627 1254 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.293 | 11.293 | 11.293 | 0.0 | 85.44 Neigh | 0.72264 | 0.72264 | 0.72264 | 0.0 | 5.47 Comm | 0.2807 | 0.2807 | 0.2807 | 0.0 | 2.12 Output | 0.00033236 | 0.00033236 | 0.00033236 | 0.0 | 0.00 Modify | 0.0014338 | 0.0014338 | 0.0014338 | 0.0 | 0.01 Other | | 0.9197 | | | 6.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7423 ave 7423 max 7423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 Neighbor list builds = 76 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 : 2145930 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2145930 -405.20879 -405.20879 104.37197 -677.73308 515.58413 475.26487 -405.20879 0 2146000 -405.20963 -405.20963 2.0436656 -16.813731 13.271317 9.6734106 -405.20963 0 2146100 -405.20965 -405.20965 4.5040059 6.092243 6.4514025 0.96837232 -405.20965 0 2146200 -405.20965 -405.20965 -1.4298766 -2.7787295 -3.5202367 2.0093364 -405.20965 0 2146300 -405.20965 -405.20965 -0.099794928 -0.17584122 -0.092707683 -0.030835883 -405.20965 0 2146400 -405.20965 -405.20965 -0.055149951 -0.00075193477 -0.060499021 -0.1041989 -405.20965 0 2146500 -405.20965 -405.20965 -0.0004694604 -0.0019147109 -0.0014811608 0.0019874905 -405.20965 0 2146600 -405.20965 -405.20965 0.0001099812 8.3784992e-05 -0.00014113953 0.00038729815 -405.20965 0 2146633 -405.20965 -405.20965 -7.5528483e-06 1.2435469e-05 -7.9836256e-07 -3.4295651e-05 -405.20965 0 Loop time of 14.897 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 = -405.208792629 -405.209648699 -405.209648699 Force two-norm initial, final = 0.843327 5.43041e-08 Force max component initial, final = 0.578436 2.92683e-08 Final line search alpha, max atom move = 1 2.92683e-08 Iterations, force evaluations = 703 1406 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.777 | 12.777 | 12.777 | 0.0 | 85.77 Neigh | 0.71362 | 0.71362 | 0.71362 | 0.0 | 4.79 Comm | 0.45684 | 0.45684 | 0.45684 | 0.0 | 3.07 Output | 0.020767 | 0.020767 | 0.020767 | 0.0 | 0.14 Modify | 0.001713 | 0.001713 | 0.001713 | 0.0 | 0.01 Other | | 0.9269 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7422 ave 7422 max 7422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43410 ave 43410 max 43410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43410 Ave neighs/atom = 374.224 Neighbor list builds = 90 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 : 2146633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2146633 -405.15694 -405.15694 101.58369 -577.06297 424.01463 457.7994 -405.15694 0 2146700 -405.15768 -405.15768 4.4820836 3.7041432 4.3304979 5.4116099 -405.15768 0 2146800 -405.15768 -405.15768 1.9714989 2.2580066 2.5251138 1.1313764 -405.15768 0 2146900 -405.15768 -405.15768 -1.8630746 -2.0620714 -1.8082235 -1.7189289 -405.15768 0 2147000 -405.15769 -405.15769 -0.59955815 -1.0505476 -0.13228016 -0.61584668 -405.15769 0 2147100 -405.15769 -405.15769 0.063515493 0.065655816 0.059218495 0.065672167 -405.15769 0 2147200 -405.15769 -405.15769 0.042807702 0.032426034 0.068582549 0.027414523 -405.15769 0 2147300 -405.15769 -405.15769 0.036297264 -0.0072735147 0.058918738 0.057246568 -405.15769 0 2147400 -405.15769 -405.15769 0.00028154373 0.0026809576 0.0031343836 -0.00497071 -405.15769 0 2147417 -405.15769 -405.15769 0.00049126054 0.0013491251 0.00029848581 -0.00017382925 -405.15769 0 Loop time of 16.1234 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 = -405.156936116 -405.157685069 -405.157685069 Force two-norm initial, final = 0.737019 2.83103e-06 Force max component initial, final = 0.492553 1.15197e-06 Final line search alpha, max atom move = 1 1.15197e-06 Iterations, force evaluations = 784 1568 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.171 | 14.171 | 14.171 | 0.0 | 87.89 Neigh | 0.35455 | 0.35455 | 0.35455 | 0.0 | 2.20 Comm | 0.38138 | 0.38138 | 0.38138 | 0.0 | 2.37 Output | 0.016761 | 0.016761 | 0.016761 | 0.0 | 0.10 Modify | 0.018191 | 0.018191 | 0.018191 | 0.0 | 0.11 Other | | 1.182 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43422 ave 43422 max 43422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43422 Ave neighs/atom = 374.328 Neighbor list builds = 46 Dangerous builds = 26 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2147417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2147417 -405.11352 -405.11352 92.459391 -435.48562 327.36241 385.50138 -405.11352 0 2147500 -405.11402 -405.11402 1.6207705 10.811487 0.42968791 -6.3788635 -405.11402 0 2147600 -405.11403 -405.11403 2.969855 3.9444522 3.9976966 0.96741625 -405.11403 0 2147700 -405.11403 -405.11403 0.27494612 1.0644522 -0.63887958 0.39926573 -405.11403 0 2147800 -405.11403 -405.11403 0.17027024 0.34207514 0.061780329 0.10695526 -405.11403 0 2147900 -405.11403 -405.11403 0.0069186965 0.034755471 -0.0020828201 -0.011916562 -405.11403 0 2147975 -405.11403 -405.11403 -0.022187033 -0.0061191217 0.0012121621 -0.06165414 -405.11403 0 Loop time of 12.0092 on 1 procs for 558 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.113521303 -405.114031386 -405.114031386 Force two-norm initial, final = 0.580018 6.58677e-05 Force max component initial, final = 0.371739 5.26259e-05 Final line search alpha, max atom move = 1 5.26259e-05 Iterations, force evaluations = 558 1116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.102 | 10.102 | 10.102 | 0.0 | 84.12 Neigh | 0.9109 | 0.9109 | 0.9109 | 0.0 | 7.59 Comm | 0.21194 | 0.21194 | 0.21194 | 0.0 | 1.76 Output | 0.00027823 | 0.00027823 | 0.00027823 | 0.0 | 0.00 Modify | 0.0013075 | 0.0013075 | 0.0013075 | 0.0 | 0.01 Other | | 0.7826 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43406 ave 43406 max 43406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43406 Ave neighs/atom = 374.19 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 : 2147975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2147975 -405.08342 -405.08342 72.580256 -279.84518 207.10664 290.47931 -405.08342 0 2148000 -405.08366 -405.08366 -14.271525 -5.5674042 -21.346388 -15.900783 -405.08366 0 2148100 -405.08367 -405.08367 -0.90199411 4.8555373 -2.784338 -4.7771817 -405.08367 0 2148200 -405.08368 -405.08368 -0.38881053 3.1017413 -1.0612452 -3.2069277 -405.08368 0 2148300 -405.08368 -405.08368 0.0078117745 -0.17269224 0.075789149 0.12033842 -405.08368 0 2148400 -405.08368 -405.08368 0.15391468 0.099255816 0.17011253 0.19237568 -405.08368 0 2148500 -405.08368 -405.08368 -0.0070966068 0.012481266 -0.17046812 0.13669703 -405.08368 0 2148600 -405.08368 -405.08368 0.00093329898 -0.0042787997 -0.018243433 0.025322129 -405.08368 0 2148700 -405.08368 -405.08368 0.0017286712 -0.0047889134 0.004701208 0.0052737191 -405.08368 0 2148800 -405.08368 -405.08368 6.6520864e-06 1.8094251e-06 8.7349759e-06 9.4118583e-06 -405.08368 0 2148900 -405.08368 -405.08368 4.4032221e-09 1.3333361e-08 8.8220633e-09 -8.9457581e-09 -405.08368 0 2148990 -405.08368 -405.08368 1.718336e-09 8.9426281e-10 2.0310402e-09 2.229705e-09 -405.08368 0 Loop time of 20.6697 on 1 procs for 1015 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.083420483 -405.083676005 -405.083676005 Force two-norm initial, final = 0.394554 3.79755e-12 Force max component initial, final = 0.247976 1.90337e-12 Final line search alpha, max atom move = 1 1.90337e-12 Iterations, force evaluations = 1015 2030 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.197 | 18.197 | 18.197 | 0.0 | 88.04 Neigh | 0.41263 | 0.41263 | 0.41263 | 0.0 | 2.00 Comm | 0.60307 | 0.60307 | 0.60307 | 0.0 | 2.92 Output | 0.00047517 | 0.00047517 | 0.00047517 | 0.0 | 0.00 Modify | 0.022828 | 0.022828 | 0.022828 | 0.0 | 0.11 Other | | 1.434 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 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 : 2148990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2148990 -405.06914 -405.06914 35.932093 -126.63343 85.69475 148.73496 -405.06914 0 2149000 -405.06919 -405.06919 -1.4084685 1.1406335 0.33350545 -5.6995443 -405.06919 0 2149100 -405.06921 -405.06921 1.1036425 -1.0912428 2.5042868 1.8978834 -405.06921 0 2149200 -405.06921 -405.06921 -2.8534878 -3.1360062 -2.5160692 -2.9083879 -405.06921 0 2149300 -405.06921 -405.06921 0.70830566 1.0796579 1.5875939 -0.54233482 -405.06921 0 2149400 -405.06921 -405.06921 0.25896177 0.95086955 -0.17160427 -0.0023799637 -405.06921 0 2149500 -405.06921 -405.06921 0.020959397 -0.042742775 0.077062128 0.028558838 -405.06921 0 2149600 -405.06921 -405.06921 -0.0094809871 0.10857594 -0.06771711 -0.069301789 -405.06921 0 2149700 -405.06921 -405.06921 -0.00072642605 -0.01052181 0.010942508 -0.0025999768 -405.06921 0 2149800 -405.06921 -405.06921 -2.9197412e-05 1.3516881e-05 -4.5723286e-05 -5.5385831e-05 -405.06921 0 2149900 -405.06921 -405.06921 1.4559714e-07 -1.7791638e-07 1.9532936e-07 4.1937844e-07 -405.06921 0 2150000 -405.06921 -405.06921 1.5172644e-09 1.5396242e-09 1.3305871e-09 1.681582e-09 -405.06921 0 2150018 -405.06921 -405.06921 -2.4259476e-09 -4.0673469e-09 2.8305547e-09 -6.0410507e-09 -405.06921 0 Loop time of 20.6398 on 1 procs for 1028 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.069144944 -405.06921027 -405.06921027 Force two-norm initial, final = 0.185908 7.09247e-12 Force max component initial, final = 0.126979 5.15727e-12 Final line search alpha, max atom move = 1 5.15727e-12 Iterations, force evaluations = 1028 2056 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.454 | 18.454 | 18.454 | 0.0 | 89.41 Neigh | 0.2065 | 0.2065 | 0.2065 | 0.0 | 1.00 Comm | 0.46554 | 0.46554 | 0.46554 | 0.0 | 2.26 Output | 0.00052381 | 0.00052381 | 0.00052381 | 0.0 | 0.00 Modify | 0.022692 | 0.022692 | 0.022692 | 0.0 | 0.11 Other | | 1.49 | | | 7.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7439 ave 7439 max 7439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 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 : 2150018 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2150018 -405.07196 -405.07196 -3.4174204 35.91966 -21.294822 -24.8771 -405.07196 0 2150100 -405.07197 -405.07197 -0.17325742 0.1822018 0.29681134 -0.99878539 -405.07197 0 2150200 -405.07197 -405.07197 -0.25102892 -0.23306781 -0.24936454 -0.27065442 -405.07197 0 2150300 -405.07197 -405.07197 -1.34726 -1.4310194 -1.872932 -0.73782867 -405.07197 0 2150400 -405.07197 -405.07197 -0.029570234 -0.073662943 -0.03207355 0.017025792 -405.07197 0 2150500 -405.07197 -405.07197 -0.0034588157 -0.0041821075 -0.0042874928 -0.0019068468 -405.07197 0 2150600 -405.07197 -405.07197 -2.3882071e-05 9.9518347e-06 -0.00012195498 4.0356934e-05 -405.07197 0 2150646 -405.07197 -405.07197 2.4498956e-05 -4.4536549e-05 0.00010704053 1.0992887e-05 -405.07197 0 Loop time of 12.5184 on 1 procs for 628 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.071964142 -405.0719723 -405.0719723 Force two-norm initial, final = 0.0439589 1.59616e-07 Force max component initial, final = 0.0306663 9.13863e-08 Final line search alpha, max atom move = 1 9.13863e-08 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.359 | 11.359 | 11.359 | 0.0 | 90.74 Neigh | 0.043555 | 0.043555 | 0.043555 | 0.0 | 0.35 Comm | 0.30879 | 0.30879 | 0.30879 | 0.0 | 2.47 Output | 0.00029898 | 0.00029898 | 0.00029898 | 0.0 | 0.00 Modify | 0.0014675 | 0.0014675 | 0.0014675 | 0.0 | 0.01 Other | | 0.8049 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 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 : 2150646 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2150646 -405.09138 -405.09138 -47.378602 173.51641 -135.18199 -180.47022 -405.09138 0 2150700 -405.09149 -405.09149 14.881912 -16.629113 32.931422 28.343428 -405.09149 0 2150800 -405.0915 -405.0915 0.55650162 1.4547072 0.50899702 -0.29419934 -405.0915 0 2150900 -405.0915 -405.0915 -0.053096752 0.89777671 0.41369425 -1.4707612 -405.0915 0 2151000 -405.0915 -405.0915 0.12387518 0.48089237 0.13489737 -0.2441642 -405.0915 0 2151100 -405.0915 -405.0915 0.27835557 0.049027696 0.37699958 0.40903944 -405.0915 0 2151200 -405.0915 -405.0915 -0.070978692 -0.019788161 -0.074941279 -0.11820664 -405.0915 0 2151300 -405.0915 -405.0915 -0.017564943 0.043153911 -0.03812966 -0.057719079 -405.0915 0 2151400 -405.0915 -405.0915 -0.00012088198 0.0013471661 -0.00069629347 -0.0010135185 -405.0915 0 2151500 -405.0915 -405.0915 -7.3753951e-07 4.8304046e-06 7.4376936e-06 -1.4480717e-05 -405.0915 0 2151600 -405.0915 -405.0915 -2.8149008e-07 -3.4728784e-07 -2.5914936e-07 -2.3803306e-07 -405.0915 0 2151632 -405.0915 -405.0915 7.1098425e-10 2.2063177e-09 2.4010872e-09 -2.4744521e-09 -405.0915 0 Loop time of 19.93 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 = -405.091382612 -405.091497356 -405.091497356 Force two-norm initial, final = 0.248379 1.0072e-11 Force max component initial, final = 0.154076 2.11261e-12 Final line search alpha, max atom move = 1 2.11261e-12 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.616 | 17.616 | 17.616 | 0.0 | 88.39 Neigh | 0.1971 | 0.1971 | 0.1971 | 0.0 | 0.99 Comm | 0.52519 | 0.52519 | 0.52519 | 0.0 | 2.64 Output | 0.00051022 | 0.00051022 | 0.00051022 | 0.0 | 0.00 Modify | 0.0022485 | 0.0022485 | 0.0022485 | 0.0 | 0.01 Other | | 1.589 | | | 7.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7449 ave 7449 max 7449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43384 ave 43384 max 43384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43384 Ave neighs/atom = 374 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 : 2151632 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2151632 -405.1257 -405.1257 -81.769885 317.31906 -252.00072 -310.628 -405.1257 0 2151700 -405.12603 -405.12603 -4.8187941 -10.291681 4.1617808 -8.3264824 -405.12603 0 2151800 -405.12604 -405.12604 -1.5565576 -1.9791146 -4.9255094 2.2349513 -405.12604 0 2151900 -405.12604 -405.12604 0.12109501 -0.28883932 -0.1032755 0.75539984 -405.12604 0 2152000 -405.12604 -405.12604 -0.57351088 -0.84483123 -0.70689867 -0.16880274 -405.12604 0 2152100 -405.12604 -405.12604 0.088957472 0.095579939 0.1214331 0.049859373 -405.12604 0 2152200 -405.12604 -405.12604 -0.076678706 -0.051695715 -0.078113213 -0.10022719 -405.12604 0 2152300 -405.12604 -405.12604 0.046738213 0.027052837 0.039323359 0.073838442 -405.12604 0 2152400 -405.12604 -405.12604 0.00051140534 3.2183786e-05 -0.0013773296 0.0028793619 -405.12604 0 2152406 -405.12604 -405.12604 0.0026774145 0.0095184464 -0.0023569023 0.00087069936 -405.12604 0 Loop time of 15.8934 on 1 procs for 774 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.125703866 -405.126038035 -405.126038035 Force two-norm initial, final = 0.444703 8.46721e-06 Force max component initial, final = 0.2709 8.12429e-06 Final line search alpha, max atom move = 1 8.12429e-06 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.016 | 14.016 | 14.016 | 0.0 | 88.19 Neigh | 0.45934 | 0.45934 | 0.45934 | 0.0 | 2.89 Comm | 0.41586 | 0.41586 | 0.41586 | 0.0 | 2.62 Output | 0.00038791 | 0.00038791 | 0.00038791 | 0.0 | 0.00 Modify | 0.0017588 | 0.0017588 | 0.0017588 | 0.0 | 0.01 Other | | 0.9998 | | | 6.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7441 ave 7441 max 7441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43416 ave 43416 max 43416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43416 Ave neighs/atom = 374.276 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 : 2152406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2152406 -405.17168 -405.17168 -97.602826 478.45756 -350.16545 -421.10058 -405.17168 0 2152500 -405.17228 -405.17228 8.4643685 12.216346 14.868405 -1.6916456 -405.17228 0 2152600 -405.17228 -405.17228 -0.39977345 -0.57993526 -2.0102095 1.3908244 -405.17228 0 2152700 -405.17228 -405.17228 0.42780761 1.2719845 1.238331 -1.2268926 -405.17228 0 2152800 -405.17228 -405.17228 -0.0018719687 -0.0029082079 -0.021500956 0.018793258 -405.17228 0 2152900 -405.17228 -405.17228 -0.070207046 -0.20318412 -0.03588262 0.028445603 -405.17228 0 2152953 -405.17228 -405.17228 -0.016099626 -0.0045167176 0.016591238 -0.060373399 -405.17228 0 Loop time of 11.3526 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 = -405.171676885 -405.1722806 -405.1722806 Force two-norm initial, final = 0.631481 5.82467e-05 Force max component initial, final = 0.408441 5.15422e-05 Final line search alpha, max atom move = 1 5.15422e-05 Iterations, force evaluations = 547 1094 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8287 | 9.8287 | 9.8287 | 0.0 | 86.58 Neigh | 0.29172 | 0.29172 | 0.29172 | 0.0 | 2.57 Comm | 0.311 | 0.311 | 0.311 | 0.0 | 2.74 Output | 0.00023532 | 0.00023532 | 0.00023532 | 0.0 | 0.00 Modify | 0.033802 | 0.033802 | 0.033802 | 0.0 | 0.30 Other | | 0.8872 | | | 7.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7442 ave 7442 max 7442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43488 ave 43488 max 43488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43488 Ave neighs/atom = 374.897 Neighbor list builds = 39 Dangerous builds = 22 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2152953 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2152953 -405.22425 -405.22425 -85.156683 626.38939 -438.79476 -443.06468 -405.22425 0 2153000 -405.22499 -405.22499 2.9590141 4.081333 14.960942 -10.165232 -405.22499 0 2153100 -405.22503 -405.22503 1.2553954 -3.1678587 0.39155494 6.5424899 -405.22503 0 2153200 -405.22503 -405.22503 0.026664934 1.640277 -0.7124035 -0.84787867 -405.22503 0 2153300 -405.22503 -405.22503 -0.075219778 0.021268936 0.016990992 -0.26391926 -405.22503 0 2153400 -405.22503 -405.22503 0.13035787 0.27076303 0.20950297 -0.089192376 -405.22503 0 2153500 -405.22503 -405.22503 -0.0029573442 0.042041325 -0.0010846245 -0.049828733 -405.22503 0 2153600 -405.22503 -405.22503 -0.0056521503 -0.0023495427 -0.0052624328 -0.0093444753 -405.22503 0 2153700 -405.22503 -405.22503 0.00025922738 0.00020664771 0.00022838538 0.00034264904 -405.22503 0 2153800 -405.22503 -405.22503 4.42049e-09 -1.5594846e-08 -4.8881065e-08 7.7737381e-08 -405.22503 0 2153877 -405.22503 -405.22503 6.0276179e-09 5.1050674e-09 -4.4458831e-09 1.7423669e-08 -405.22503 0 Loop time of 19.1688 on 1 procs for 924 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.224252609 -405.225027514 -405.225027514 Force two-norm initial, final = 0.765493 2.62729e-11 Force max component initial, final = 0.534685 1.48742e-11 Final line search alpha, max atom move = 1 1.48742e-11 Iterations, force evaluations = 924 1848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.93 | 16.93 | 16.93 | 0.0 | 88.32 Neigh | 0.64392 | 0.64392 | 0.64392 | 0.0 | 3.36 Comm | 0.46006 | 0.46006 | 0.46006 | 0.0 | 2.40 Output | 0.00045037 | 0.00045037 | 0.00045037 | 0.0 | 0.00 Modify | 0.0021381 | 0.0021381 | 0.0021381 | 0.0 | 0.01 Other | | 1.132 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43553 ave 43553 max 43553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43553 Ave neighs/atom = 375.457 Neighbor list builds = 65 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 : 2153877 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2153877 -405.27674 -405.27674 -100.48789 685.71957 -528.33573 -458.84749 -405.27674 0 2153900 -405.27747 -405.27747 -65.956914 -117.06237 -82.592137 1.7837648 -405.27747 0 2154000 -405.27757 -405.27757 1.7649688 3.0284199 -3.2153443 5.4818307 -405.27757 0 2154100 -405.27757 -405.27757 -0.69722964 1.2834848 -2.5012674 -0.87390631 -405.27757 0 2154200 -405.27757 -405.27757 -0.61371897 -1.7440203 0.52910352 -0.62624014 -405.27757 0 2154300 -405.27757 -405.27757 0.030787786 -1.1388534 1.0920538 0.13916296 -405.27757 0 2154400 -405.27757 -405.27757 0.33841192 0.27199035 -0.4019504 1.1451958 -405.27757 0 2154500 -405.27757 -405.27757 -0.10936529 -0.25637429 -0.13770206 0.065980474 -405.27757 0 2154600 -405.27757 -405.27757 -4.5730566e-05 5.8066879e-05 -0.00022618246 3.0923883e-05 -405.27757 0 2154651 -405.27757 -405.27757 5.0132894e-08 -2.3327029e-08 -3.2569114e-08 2.0629482e-07 -405.27757 0 Loop time of 16.0362 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 = linesearch alpha is zero Energy initial, next-to-last, final = -405.276738317 -405.277570287 -405.277570287 Force two-norm initial, final = 0.846117 1.65588e-09 Force max component initial, final = 0.585289 3.97141e-10 Final line search alpha, max atom move = 0.5 1.98571e-10 Iterations, force evaluations = 774 1548 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.297 | 14.297 | 14.297 | 0.0 | 89.16 Neigh | 0.369 | 0.369 | 0.369 | 0.0 | 2.30 Comm | 0.40061 | 0.40061 | 0.40061 | 0.0 | 2.50 Output | 0.00038481 | 0.00038481 | 0.00038481 | 0.0 | 0.00 Modify | 0.022227 | 0.022227 | 0.022227 | 0.0 | 0.14 Other | | 0.9466 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7424 ave 7424 max 7424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43562 ave 43562 max 43562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43562 Ave neighs/atom = 375.534 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 : 2154651 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2154651 -405.32038 -405.32038 -70.841157 741.61009 -598.56315 -355.57042 -405.32038 0 2154700 -405.321 -405.321 5.2625134 10.197058 9.0203516 -3.4298689 -405.321 0 2154800 -405.32103 -405.32103 -0.52582039 -1.6946323 1.7124385 -1.5952673 -405.32103 0 2154900 -405.32103 -405.32103 0.81368046 -0.18072537 0.93628363 1.6854831 -405.32103 0 2155000 -405.32103 -405.32103 0.044173213 -0.16936787 0.32184463 -0.019957113 -405.32103 0 2155100 -405.32103 -405.32103 0.12366291 0.19515063 0.10800956 0.067828541 -405.32103 0 2155200 -405.32103 -405.32103 0.03608828 0.011599607 -0.044518181 0.14118342 -405.32103 0 2155300 -405.32103 -405.32103 0.036527695 0.063364805 -0.040089872 0.086308152 -405.32103 0 2155400 -405.32103 -405.32103 0.031016571 0.098949078 -0.029521352 0.023621987 -405.32103 0 2155500 -405.32103 -405.32103 0.0021134849 0.0021719252 0.0018810675 0.0022874618 -405.32103 0 2155600 -405.32103 -405.32103 4.6298216e-07 -1.8209869e-06 3.3111845e-06 -1.0125112e-07 -405.32103 0 2155700 -405.32103 -405.32103 2.784471e-08 8.888404e-08 2.3570314e-08 -2.8920224e-08 -405.32103 0 2155800 -405.32103 -405.32103 -4.2408287e-09 -7.5197024e-09 2.4469866e-09 -7.6497703e-09 -405.32103 0 2155801 -405.32103 -405.32103 2.1911e-08 5.1088924e-09 -1.6700117e-09 6.2294119e-08 -405.32103 0 Loop time of 23.6648 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 = -405.320380585 -405.321028487 -405.321028487 Force two-norm initial, final = 0.874672 5.66527e-11 Force max component initial, final = 0.632944 5.31705e-11 Final line search alpha, max atom move = 1 5.31705e-11 Iterations, force evaluations = 1150 2300 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.302 | 21.302 | 21.302 | 0.0 | 90.02 Neigh | 0.33927 | 0.33927 | 0.33927 | 0.0 | 1.43 Comm | 0.4414 | 0.4414 | 0.4414 | 0.0 | 1.87 Output | 0.00055695 | 0.00055695 | 0.00055695 | 0.0 | 0.00 Modify | 0.023017 | 0.023017 | 0.023017 | 0.0 | 0.10 Other | | 1.559 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7424 ave 7424 max 7424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43574 ave 43574 max 43574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43574 Ave neighs/atom = 375.638 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 : 2155801 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2155801 -405.34586 -405.34586 -33.774124 731.87206 -619.73931 -213.45512 -405.34586 0 2155900 -405.34624 -405.34624 1.377312 0.44910646 9.0477008 -5.3648712 -405.34624 0 2156000 -405.34624 -405.34624 -0.54522753 0.31531282 1.1315525 -3.0825479 -405.34624 0 2156100 -405.34624 -405.34624 -1.7199908 -2.6226903 -1.5359583 -1.0013239 -405.34624 0 2156200 -405.34624 -405.34624 0.22081651 0.14767019 0.65585116 -0.14107183 -405.34624 0 2156300 -405.34624 -405.34624 -0.0033589726 -0.084215316 -0.057553851 0.13169225 -405.34624 0 2156400 -405.34624 -405.34624 -0.078268078 -0.038367787 -0.10826538 -0.088171064 -405.34624 0 2156500 -405.34624 -405.34624 -0.10942852 -0.041666602 -0.081403485 -0.20521546 -405.34624 0 2156593 -405.34624 -405.34624 0.0040963515 0.006367973 -0.00041492714 0.0063360088 -405.34624 0 Loop time of 16.1338 on 1 procs for 792 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.345860792 -405.346238854 -405.346238854 Force two-norm initial, final = 0.840896 7.98227e-06 Force max component initial, final = 0.6246 5.43229e-06 Final line search alpha, max atom move = 1 5.43229e-06 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.653 | 14.653 | 14.653 | 0.0 | 90.82 Neigh | 0.14973 | 0.14973 | 0.14973 | 0.0 | 0.93 Comm | 0.44801 | 0.44801 | 0.44801 | 0.0 | 2.78 Output | 0.00033474 | 0.00033474 | 0.00033474 | 0.0 | 0.00 Modify | 0.0018201 | 0.0018201 | 0.0018201 | 0.0 | 0.01 Other | | 0.881 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7406 ave 7406 max 7406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43524 ave 43524 max 43524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43524 Ave neighs/atom = 375.207 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 : 2156593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2156593 -405.34428 -405.34428 -8.8315202 636.87167 -644.58928 -18.776947 -405.34428 0 2156600 -405.34448 -405.34448 -20.143139 -0.36559149 -22.760073 -37.303754 -405.34448 0 2156700 -405.34448 -405.34448 0.1914122 -1.4675646 -1.5108511 3.5526523 -405.34448 0 2156800 -405.34449 -405.34449 -0.3530232 -2.409078 0.59347477 0.75653357 -405.34449 0 2156900 -405.34449 -405.34449 -0.10503854 0.022992268 -0.47345029 0.13534239 -405.34449 0 2157000 -405.34449 -405.34449 0.13816744 0.15860285 0.29006513 -0.034165676 -405.34449 0 2157100 -405.34449 -405.34449 0.097601147 0.15979736 0.01901787 0.11398821 -405.34449 0 2157200 -405.34449 -405.34449 0.085216314 0.02926178 0.090240468 0.13614669 -405.34449 0 2157300 -405.34449 -405.34449 -0.0023543372 -0.017551658 -0.0083118069 0.018800453 -405.34449 0 2157400 -405.34449 -405.34449 -1.9915162e-05 -1.3720163e-05 -4.3213295e-06 -4.1703994e-05 -405.34449 0 2157500 -405.34449 -405.34449 -1.3822263e-07 -1.7755307e-06 2.0366431e-06 -6.7578029e-07 -405.34449 0 2157522 -405.34449 -405.34449 5.9990724e-08 8.3641168e-08 3.7047815e-08 5.9283189e-08 -405.34449 0 Loop time of 18.7565 on 1 procs for 929 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.344276629 -405.344485272 -405.344485272 Force two-norm initial, final = 0.773776 1.13686e-10 Force max component initial, final = 0.550097 7.13542e-11 Final line search alpha, max atom move = 1 7.13542e-11 Iterations, force evaluations = 929 1858 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.047 | 17.047 | 17.047 | 0.0 | 90.89 Neigh | 0.10519 | 0.10519 | 0.10519 | 0.0 | 0.56 Comm | 0.52697 | 0.52697 | 0.52697 | 0.0 | 2.81 Output | 0.00051379 | 0.00051379 | 0.00051379 | 0.0 | 0.00 Modify | 0.0021324 | 0.0021324 | 0.0021324 | 0.0 | 0.01 Other | | 1.075 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7416 ave 7416 max 7416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43556 ave 43556 max 43556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43556 Ave neighs/atom = 375.483 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 : 2157522 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2157522 -405.30807 -405.30807 67.154309 549.90345 -665.07126 316.63074 -405.30807 0 2157600 -405.30862 -405.30862 0.32082535 2.4529907 0.73575949 -2.2262742 -405.30862 0 2157700 -405.30863 -405.30863 -1.2885928 -0.22815311 -3.3789464 -0.25867876 -405.30863 0 2157800 -405.30863 -405.30863 -1.3568412 -1.5234051 -2.035433 -0.51168545 -405.30863 0 2157900 -405.30863 -405.30863 0.11913862 0.48951464 -0.67663053 0.54453175 -405.30863 0 2158000 -405.30863 -405.30863 0.042723824 -0.01045786 0.086224471 0.05240486 -405.30863 0 2158100 -405.30863 -405.30863 -0.17961931 -0.054976443 -0.29059219 -0.1932893 -405.30863 0 2158102 -405.30863 -405.30863 -0.010135973 -0.065002076 0.037431782 -0.0028376247 -405.30863 0 Loop time of 12.1101 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 = -405.3080659 -405.308630671 -405.308630671 Force two-norm initial, final = 0.790249 9.52096e-05 Force max component initial, final = 0.567573 5.54513e-05 Final line search alpha, max atom move = 1 5.54513e-05 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.947 | 10.947 | 10.947 | 0.0 | 90.40 Neigh | 0.39028 | 0.39028 | 0.39028 | 0.0 | 3.22 Comm | 0.1745 | 0.1745 | 0.1745 | 0.0 | 1.44 Output | 0.00029087 | 0.00029087 | 0.00029087 | 0.0 | 0.00 Modify | 0.0014482 | 0.0014482 | 0.0014482 | 0.0 | 0.01 Other | | 0.5962 | | | 4.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7397 ave 7397 max 7397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43556 ave 43556 max 43556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43556 Ave neighs/atom = 375.483 Neighbor list builds = 36 Dangerous builds = 20 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2158102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2158102 -405.23324 -405.23324 127.39212 393.54248 -632.9379 621.57177 -405.23324 0 2158200 -405.23474 -405.23474 -11.526879 -29.909192 -5.6896423 1.0181977 -405.23474 0 2158300 -405.23475 -405.23475 0.97446062 -1.6967848 5.8334471 -1.2132804 -405.23475 0 2158400 -405.23475 -405.23475 -1.91383 -2.9151773 -3.6862516 0.85993883 -405.23475 0 2158500 -405.23475 -405.23475 0.88728945 0.49154889 0.71359887 1.4567206 -405.23475 0 2158600 -405.23475 -405.23475 0.24743123 2.1458769 -0.56329687 -0.84028633 -405.23475 0 2158700 -405.23475 -405.23475 0.42490367 0.37863731 0.52412876 0.37194493 -405.23475 0 2158800 -405.23475 -405.23475 0.072175253 0.11946367 0.025450955 0.071611135 -405.23475 0 2158844 -405.23475 -405.23475 0.028255488 0.017957874 0.058010462 0.0087981283 -405.23475 0 Loop time of 15.5251 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 = -405.233237743 -405.234752187 -405.234752187 Force two-norm initial, final = 0.849917 6.16954e-05 Force max component initial, final = 0.540114 4.95239e-05 Final line search alpha, max atom move = 1 4.95239e-05 Iterations, force evaluations = 742 1484 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.676 | 13.676 | 13.676 | 0.0 | 88.09 Neigh | 0.54692 | 0.54692 | 0.54692 | 0.0 | 3.52 Comm | 0.3901 | 0.3901 | 0.3901 | 0.0 | 2.51 Output | 0.0003202 | 0.0003202 | 0.0003202 | 0.0 | 0.00 Modify | 0.0016999 | 0.0016999 | 0.0016999 | 0.0 | 0.01 Other | | 0.9096 | | | 5.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7396 ave 7396 max 7396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43545 ave 43545 max 43545 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43545 Ave neighs/atom = 375.388 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 : 2158844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2158844 -405.12028 -405.12028 194.46434 199.0793 -582.27595 966.58968 -405.12028 0 2158900 -405.12329 -405.12329 31.328902 25.177549 34.328656 34.480502 -405.12329 0 2159000 -405.12348 -405.12348 18.348522 10.226429 23.159759 21.659377 -405.12348 0 2159100 -405.12348 -405.12348 0.76330854 -0.52266671 -2.2427937 5.055386 -405.12348 0 2159200 -405.12349 -405.12349 -0.28485722 0.18135087 -0.42965003 -0.6062725 -405.12349 0 2159300 -405.12349 -405.12349 -0.65169072 -0.96131515 -1.7955827 0.80182564 -405.12349 0 2159400 -405.12349 -405.12349 -0.14575634 -0.21499215 -0.3267297 0.10445283 -405.12349 0 2159500 -405.12349 -405.12349 -0.43122712 -0.39742969 -0.36661022 -0.52964145 -405.12349 0 2159600 -405.12349 -405.12349 0.00033821032 0.00046770332 0.00099116449 -0.00044423684 -405.12349 0 2159700 -405.12349 -405.12349 2.379732e-08 6.4792881e-08 7.0000907e-08 -6.3401829e-08 -405.12349 0 2159722 -405.12349 -405.12349 -2.1162529e-08 -2.7610394e-08 4.7629005e-09 -4.0640095e-08 -405.12349 0 Loop time of 19.1125 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 = -405.120276439 -405.123486581 -405.123486581 Force two-norm initial, final = 1.01975 6.15076e-11 Force max component initial, final = 0.824917 3.46768e-11 Final line search alpha, max atom move = 1 3.46768e-11 Iterations, force evaluations = 878 1756 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.123 | 16.123 | 16.123 | 0.0 | 84.36 Neigh | 1.2578 | 1.2578 | 1.2578 | 0.0 | 6.58 Comm | 0.53766 | 0.53766 | 0.53766 | 0.0 | 2.81 Output | 0.0004611 | 0.0004611 | 0.0004611 | 0.0 | 0.00 Modify | 0.001991 | 0.001991 | 0.001991 | 0.0 | 0.01 Other | | 1.191 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7395 ave 7395 max 7395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43538 ave 43538 max 43538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43538 Ave neighs/atom = 375.328 Neighbor list builds = 146 Dangerous builds = 89 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2159722 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2159722 -404.97484 -404.97484 277.17582 23.273383 -504.45307 1312.7071 -404.97484 0 2159800 -404.98009 -404.98009 16.115947 0.56401032 33.677099 14.106732 -404.98009 0 2159900 -404.98024 -404.98024 -1.3040659 4.5032351 3.180754 -11.596187 -404.98024 0 2160000 -404.98025 -404.98025 -3.8734855 -8.217077 -1.7186137 -1.684766 -404.98025 0 2160100 -404.98025 -404.98025 0.53738216 0.38537269 0.82885569 0.3979181 -404.98025 0 2160200 -404.98025 -404.98025 0.72129812 0.77112386 0.017518654 1.3752519 -404.98025 0 2160300 -404.98025 -404.98025 0.20709644 0.47208194 -0.038054196 0.18726156 -404.98025 0 2160400 -404.98025 -404.98025 0.001884402 0.0015956576 0.002423191 0.0016343573 -404.98025 0 2160500 -404.98025 -404.98025 1.2396221e-06 1.5906103e-06 1.5242769e-06 6.0397905e-07 -404.98025 0 2160600 -404.98025 -404.98025 -1.9013353e-09 -8.0789594e-09 5.6846476e-09 -3.3096942e-09 -404.98025 0 2160643 -404.98025 -404.98025 1.1133961e-08 9.5578402e-09 2.503126e-08 -1.1872167e-09 -404.98025 0 Loop time of 19.3636 on 1 procs for 921 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.974840617 -404.980246877 -404.980246877 Force two-norm initial, final = 1.25877 2.43004e-11 Force max component initial, final = 1.12048 2.13748e-11 Final line search alpha, max atom move = 1 2.13748e-11 Iterations, force evaluations = 921 1842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.207 | 17.207 | 17.207 | 0.0 | 88.86 Neigh | 0.71064 | 0.71064 | 0.71064 | 0.0 | 3.67 Comm | 0.4723 | 0.4723 | 0.4723 | 0.0 | 2.44 Output | 0.00043249 | 0.00043249 | 0.00043249 | 0.0 | 0.00 Modify | 0.063408 | 0.063408 | 0.063408 | 0.0 | 0.33 Other | | 0.9098 | | | 4.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7394 ave 7394 max 7394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43530 ave 43530 max 43530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43530 Ave neighs/atom = 375.259 Neighbor list builds = 78 Dangerous builds = 44 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2160643 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2160643 -404.80605 -404.80605 313.83013 -173.14645 -440.39779 1555.0346 -404.80605 0 2160700 -404.81315 -404.81315 -0.21169362 -27.104472 25.42082 1.0485718 -404.81315 0 2160800 -404.8133 -404.8133 6.5687375 8.2607689 5.0037445 6.4416991 -404.8133 0 2160900 -404.8133 -404.8133 -0.77433715 -5.8020453 -1.1145851 4.5936189 -404.8133 0 2161000 -404.8133 -404.8133 -1.6016435 2.215203 -4.3179381 -2.7021954 -404.8133 0 2161100 -404.81331 -404.81331 0.037603868 0.85425778 -0.68041396 -0.061032217 -404.81331 0 2161200 -404.81331 -404.81331 0.080467412 -0.17148331 0.22621784 0.18666771 -404.81331 0 2161300 -404.81331 -404.81331 -0.044742566 -0.097492263 -0.09106634 0.054330905 -404.81331 0 2161400 -404.81331 -404.81331 0.013878391 -0.0014879933 -0.0077167589 0.050839924 -404.81331 0 2161500 -404.81331 -404.81331 -0.00011912369 -0.0016321952 0.0061094018 -0.0048345777 -404.81331 0 2161509 -404.81331 -404.81331 -0.0067096519 -0.007544761 -0.0061255305 -0.0064586642 -404.81331 0 Loop time of 18.6291 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 = -404.806050983 -404.813305225 -404.813305225 Force two-norm initial, final = 1.45754 1.03112e-05 Force max component initial, final = 1.32763 6.44405e-06 Final line search alpha, max atom move = 1 6.44405e-06 Iterations, force evaluations = 866 1732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.727 | 15.727 | 15.727 | 0.0 | 84.42 Neigh | 1.0302 | 1.0302 | 1.0302 | 0.0 | 5.53 Comm | 0.53802 | 0.53802 | 0.53802 | 0.0 | 2.89 Output | 0.00042081 | 0.00042081 | 0.00042081 | 0.0 | 0.00 Modify | 0.0020816 | 0.0020816 | 0.0020816 | 0.0 | 0.01 Other | | 1.332 | | | 7.15 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7384 ave 7384 max 7384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43474 ave 43474 max 43474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43474 Ave neighs/atom = 374.776 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 : 2161509 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2161509 -404.62369 -404.62369 363.2465 -296.3965 -365.57875 1751.7147 -404.62369 0 2161600 -404.63226 -404.63226 5.3603206 -10.5748 26.939559 -0.28379705 -404.63226 0 2161700 -404.6323 -404.6323 -3.9156259 -8.134602 -8.4271022 4.8148266 -404.6323 0 2161800 -404.63231 -404.63231 -2.1752159 -1.9720783 -2.9934878 -1.5600818 -404.63231 0 2161900 -404.63231 -404.63231 -2.900392 -3.0753114 1.4281136 -7.0539783 -404.63231 0 2162000 -404.63231 -404.63231 1.2695015 0.66235879 1.9993454 1.1468002 -404.63231 0 2162100 -404.63231 -404.63231 -0.071430167 0.78291837 -0.22032803 -0.77688084 -404.63231 0 2162200 -404.63231 -404.63231 -0.00093459289 -0.0046406853 0.0030151408 -0.0011782342 -404.63231 0 2162300 -404.63231 -404.63231 0.02900909 0.068469344 0.027625929 -0.0090680048 -404.63231 0 2162400 -404.63231 -404.63231 0.0032208984 0.021912471 -0.014599714 0.002349938 -404.63231 0 2162500 -404.63231 -404.63231 0.0060190381 0.01138269 -0.01484343 0.021517854 -404.63231 0 2162600 -404.63231 -404.63231 0.0018833444 0.0020088251 0.0021163393 0.0015248687 -404.63231 0 2162700 -404.63231 -404.63231 -5.1847675e-08 -1.6949645e-06 -1.1142633e-06 2.6536848e-06 -404.63231 0 2162800 -404.63231 -404.63231 -6.3247402e-08 2.0167227e-08 -6.3139707e-08 -1.4676973e-07 -404.63231 0 2162894 -404.63231 -404.63231 -2.4560704e-08 -5.7519636e-09 -2.7930765e-08 -3.9999385e-08 -404.63231 0 Loop time of 29.2153 on 1 procs for 1385 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.623692151 -404.632308786 -404.632308786 Force two-norm initial, final = 1.62475 5.43741e-11 Force max component initial, final = 1.49595 3.41507e-11 Final line search alpha, max atom move = 1 3.41507e-11 Iterations, force evaluations = 1385 2770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.026 | 26.026 | 26.026 | 0.0 | 89.08 Neigh | 1.0957 | 1.0957 | 1.0957 | 0.0 | 3.75 Comm | 0.74245 | 0.74245 | 0.74245 | 0.0 | 2.54 Output | 0.00063014 | 0.00063014 | 0.00063014 | 0.0 | 0.00 Modify | 0.02362 | 0.02362 | 0.02362 | 0.0 | 0.08 Other | | 1.327 | | | 4.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7384 ave 7384 max 7384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43411 ave 43411 max 43411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43411 Ave neighs/atom = 374.233 Neighbor list builds = 142 Dangerous builds = 86 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2162894 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2162894 -404.43731 -404.43731 389.03296 -406.0185 -282.57174 1855.6891 -404.43731 0 2162900 -404.44351 -404.44351 156.03191 6.1661466 279.65135 182.27822 -404.44351 0 2163000 -404.44648 -404.44648 -5.7848412 -19.674006 39.871545 -37.552062 -404.44648 0 2163100 -404.44654 -404.44654 -0.16141805 -1.2082986 3.1648143 -2.4407699 -404.44654 0 2163200 -404.44654 -404.44654 -1.2202957 -2.4675717 -0.15097657 -1.042339 -404.44654 0 2163300 -404.44655 -404.44655 2.8163834 3.1963984 1.6108345 3.6419174 -404.44655 0 2163400 -404.44655 -404.44655 -0.097049169 0.27557448 -2.6348329 2.0681109 -404.44655 0 2163500 -404.44655 -404.44655 -0.043557737 -0.16338601 0.32366549 -0.29095269 -404.44655 0 2163600 -404.44655 -404.44655 -0.33475384 -0.11812605 -0.054956617 -0.83117887 -404.44655 0 2163700 -404.44655 -404.44655 0.063711234 0.024442075 0.025885775 0.14080585 -404.44655 0 2163800 -404.44655 -404.44655 -0.16546743 -0.17134798 -0.1779464 -0.14710791 -404.44655 0 2163900 -404.44655 -404.44655 -0.10273908 -0.13190628 -0.13685188 -0.039459073 -404.44655 0 2164000 -404.44655 -404.44655 -0.026285268 -0.032035852 -0.0041170998 -0.042702852 -404.44655 0 2164071 -404.44655 -404.44655 0.010717466 0.010205799 0.016059014 0.0058875856 -404.44655 0 Loop time of 25.2268 on 1 procs for 1177 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.437311432 -404.446546442 -404.446546442 Force two-norm initial, final = 1.7175 1.71054e-05 Force max component initial, final = 1.58522 1.37231e-05 Final line search alpha, max atom move = 1 1.37231e-05 Iterations, force evaluations = 1177 2354 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.711 | 21.711 | 21.711 | 0.0 | 86.06 Neigh | 1.3837 | 1.3837 | 1.3837 | 0.0 | 5.49 Comm | 0.58451 | 0.58451 | 0.58451 | 0.0 | 2.32 Output | 0.00061679 | 0.00061679 | 0.00061679 | 0.0 | 0.00 Modify | 0.023199 | 0.023199 | 0.023199 | 0.0 | 0.09 Other | | 1.524 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7393 ave 7393 max 7393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43380 ave 43380 max 43380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43380 Ave neighs/atom = 373.966 Neighbor list builds = 162 Dangerous builds = 106 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2164071 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2164071 -404.25556 -404.25556 381.96906 -478.32859 -216.47153 1840.7073 -404.25556 0 2164100 -404.26378 -404.26378 13.52845 89.992599 -74.690315 25.283065 -404.26378 0 2164200 -404.26445 -404.26445 -23.213441 -26.795037 -26.07251 -16.772775 -404.26445 0 2164300 -404.26447 -404.26447 0.90115043 2.4426477 -3.2901007 3.5509043 -404.26447 0 2164400 -404.26448 -404.26448 1.904246 3.033932 2.8579887 -0.17918262 -404.26448 0 2164500 -404.26448 -404.26448 -0.74945625 -1.1956121 -0.31334479 -0.73941188 -404.26448 0 2164600 -404.26448 -404.26448 0.036802163 0.029605143 -0.5663689 0.64717025 -404.26448 0 2164700 -404.26448 -404.26448 0.094689896 -0.41198622 0.35152962 0.34452628 -404.26448 0 2164800 -404.26448 -404.26448 0.010299605 -0.030833559 0.014956319 0.046776055 -404.26448 0 2164862 -404.26448 -404.26448 -0.001822909 0.0053839518 0.00087475569 -0.011727434 -404.26448 0 Loop time of 17.0188 on 1 procs for 791 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.255564847 -404.264476168 -404.264476168 Force two-norm initial, final = 1.71065 1.49877e-05 Force max component initial, final = 1.57295 1.00195e-05 Final line search alpha, max atom move = 1 1.00195e-05 Iterations, force evaluations = 791 1582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.693 | 14.693 | 14.693 | 0.0 | 86.34 Neigh | 0.97786 | 0.97786 | 0.97786 | 0.0 | 5.75 Comm | 0.36777 | 0.36777 | 0.36777 | 0.0 | 2.16 Output | 0.0004065 | 0.0004065 | 0.0004065 | 0.0 | 0.00 Modify | 0.0017762 | 0.0017762 | 0.0017762 | 0.0 | 0.01 Other | | 0.9778 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7393 ave 7393 max 7393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43331 ave 43331 max 43331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43331 Ave neighs/atom = 373.543 Neighbor list builds = 123 Dangerous builds = 74 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2164862 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2164862 -404.08532 -404.08532 350.06549 -507.14997 -179.59548 1736.9419 -404.08532 0 2164900 -404.09261 -404.09261 -37.057168 -122.50633 -224.03118 235.36601 -404.09261 0 2165000 -404.0931 -404.0931 7.6349356 -8.969977 31.623396 0.25138818 -404.0931 0 2165100 -404.09313 -404.09313 2.684559 -2.3478242 3.6415632 6.7599381 -404.09313 0 2165200 -404.09313 -404.09313 -1.8225477 -4.1651498 -1.1867091 -0.1157843 -404.09313 0 2165300 -404.09313 -404.09313 -0.16980328 -2.4703397 -2.2838457 4.2447756 -404.09313 0 2165400 -404.09313 -404.09313 0.14359151 -0.10736436 -0.10423527 0.64237415 -404.09313 0 2165500 -404.09313 -404.09313 0.32386474 -0.011409644 -0.079383002 1.0623869 -404.09313 0 2165600 -404.09313 -404.09313 -2.0990858 -0.52527858 -2.7147923 -3.0571864 -404.09313 0 2165700 -404.09313 -404.09313 -0.008061614 -0.42988238 -0.28403071 0.68972824 -404.09313 0 2165800 -404.09313 -404.09313 0.61789447 0.36175198 0.55704993 0.93488149 -404.09313 0 2165900 -404.09313 -404.09313 0.27732126 0.087320646 0.048940981 0.69570215 -404.09313 0 2166000 -404.09313 -404.09313 -0.011116689 0.0024524679 0.010427924 -0.046230459 -404.09313 0 2166100 -404.09313 -404.09313 -0.00016083915 -2.3587078e-05 -8.0547229e-05 -0.00037838315 -404.09313 0 2166193 -404.09313 -404.09313 -4.0984433e-06 -1.6066088e-05 -2.4792812e-05 2.856357e-05 -404.09313 0 Loop time of 28.0169 on 1 procs for 1331 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.085316 -404.093134286 -404.093134286 Force two-norm initial, final = 1.62473 3.72456e-08 Force max component initial, final = 1.48483 2.44132e-08 Final line search alpha, max atom move = 1 2.44132e-08 Iterations, force evaluations = 1331 2662 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.19 | 24.19 | 24.19 | 0.0 | 86.34 Neigh | 1.1382 | 1.1382 | 1.1382 | 0.0 | 4.06 Comm | 0.68929 | 0.68929 | 0.68929 | 0.0 | 2.46 Output | 0.00064683 | 0.00064683 | 0.00064683 | 0.0 | 0.00 Modify | 0.023493 | 0.023493 | 0.023493 | 0.0 | 0.08 Other | | 1.975 | | | 7.05 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7393 ave 7393 max 7393 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43322 ave 43322 max 43322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43322 Ave neighs/atom = 373.466 Neighbor list builds = 148 Dangerous builds = 87 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2166193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2166193 -403.93132 -403.93132 291.80779 -546.26592 -158.60403 1580.2933 -403.93132 0 2166200 -403.93599 -403.93599 -421.4781 -340.1388 84.06364 -1008.3591 -403.93599 0 2166300 -403.93768 -403.93768 -36.916753 -23.633748 -51.124532 -35.991977 -403.93768 0 2166400 -403.93769 -403.93769 -1.3345588 3.3839003 -6.2505387 -1.1370379 -403.93769 0 2166500 -403.9377 -403.9377 1.473232 1.428687 1.5567364 1.4342728 -403.9377 0 2166600 -403.9377 -403.9377 -0.51271692 0.027076375 0.20798362 -1.7732107 -403.9377 0 2166700 -403.9377 -403.9377 0.31450581 0.011384159 0.040162083 0.89197119 -403.9377 0 2166800 -403.9377 -403.9377 0.30633405 0.044011703 0.058708223 0.81628224 -403.9377 0 2166900 -403.9377 -403.9377 -0.11323198 0.1114048 -0.072650975 -0.37844975 -403.9377 0 2167000 -403.9377 -403.9377 -0.0005100931 0.11737335 0.040675613 -0.15957924 -403.9377 0 2167100 -403.9377 -403.9377 0.00022787976 0.0031875221 -0.0078311768 0.005327294 -403.9377 0 2167200 -403.9377 -403.9377 2.7286018e-06 3.1586258e-05 -0.00014356673 0.00012016628 -403.9377 0 2167300 -403.9377 -403.9377 -1.4400311e-06 -2.039829e-06 4.1684932e-08 -2.3219493e-06 -403.9377 0 2167400 -403.9377 -403.9377 -1.655044e-09 1.4428223e-10 -2.2355476e-09 -2.8738667e-09 -403.9377 0 2167485 -403.9377 -403.9377 5.2251331e-09 8.5110241e-09 5.2838844e-09 1.8804907e-09 -403.9377 0 Loop time of 26.7419 on 1 procs for 1292 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.931319577 -403.937695826 -403.937695826 Force two-norm initial, final = 1.49867 8.8398e-12 Force max component initial, final = 1.35139 7.28189e-12 Final line search alpha, max atom move = 1 7.28189e-12 Iterations, force evaluations = 1292 2584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.278 | 23.278 | 23.278 | 0.0 | 87.05 Neigh | 0.77137 | 0.77137 | 0.77137 | 0.0 | 2.88 Comm | 0.75045 | 0.75045 | 0.75045 | 0.0 | 2.81 Output | 0.00064421 | 0.00064421 | 0.00064421 | 0.0 | 0.00 Modify | 0.023394 | 0.023394 | 0.023394 | 0.0 | 0.09 Other | | 1.918 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7421 ave 7421 max 7421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 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 : 2167485 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2167485 -403.7973 -403.7973 264.72684 -479.29279 -116.9894 1390.4627 -403.7973 0 2167500 -403.80155 -403.80155 192.08603 463.58524 14.486715 98.186132 -403.80155 0 2167600 -403.80214 -403.80214 -20.835124 -27.556675 -16.672255 -18.276444 -403.80214 0 2167700 -403.80215 -403.80215 -5.5986991 -8.1319085 -9.6509502 0.98676156 -403.80215 0 2167800 -403.80215 -403.80215 0.25725381 -0.27880833 0.40584873 0.64472102 -403.80215 0 2167900 -403.80215 -403.80215 -0.12833872 0.16010597 -0.66576841 0.12064627 -403.80215 0 2168000 -403.80215 -403.80215 0.0029085285 0.075514081 0.067605542 -0.13439404 -403.80215 0 2168100 -403.80215 -403.80215 0.0090842286 0.0067561759 0.0033281306 0.017168379 -403.80215 0 2168166 -403.80215 -403.80215 -0.0022793617 -0.002618246 -0.0034426903 -0.00077714868 -403.80215 0 Loop time of 14.3046 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 = -403.797295178 -403.802150428 -403.802150428 Force two-norm initial, final = 1.31621 5.31753e-06 Force max component initial, final = 1.18939 2.94546e-06 Final line search alpha, max atom move = 1 2.94546e-06 Iterations, force evaluations = 681 1362 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.515 | 12.515 | 12.515 | 0.0 | 87.49 Neigh | 0.50239 | 0.50239 | 0.50239 | 0.0 | 3.51 Comm | 0.46032 | 0.46032 | 0.46032 | 0.0 | 3.22 Output | 0.041206 | 0.041206 | 0.041206 | 0.0 | 0.29 Modify | 0.021991 | 0.021991 | 0.021991 | 0.0 | 0.15 Other | | 0.7633 | | | 5.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7432 ave 7432 max 7432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43346 ave 43346 max 43346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43346 Ave neighs/atom = 373.672 Neighbor list builds = 63 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2168166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2168166 -403.68591 -403.68591 228.38138 -408.57408 -71.699638 1165.4179 -403.68591 0 2168200 -403.68906 -403.68906 42.432595 3.0187227 58.729558 65.549505 -403.68906 0 2168300 -403.68927 -403.68927 -21.972313 -27.700178 -29.314819 -8.9019423 -403.68927 0 2168400 -403.68928 -403.68928 1.0710324 4.9244211 3.8388862 -5.5502101 -403.68928 0 2168500 -403.68928 -403.68928 0.2250818 3.3121685 -1.9343871 -0.70253592 -403.68928 0 2168600 -403.68928 -403.68928 -1.4368611 -0.88236704 -0.99699289 -2.4312234 -403.68928 0 2168700 -403.68928 -403.68928 0.99451602 0.90878456 0.80778412 1.2669794 -403.68928 0 2168800 -403.68928 -403.68928 0.093637314 0.10572229 0.34866519 -0.17347554 -403.68928 0 2168900 -403.68928 -403.68928 0.070591609 0.16198097 -0.080585852 0.13037971 -403.68928 0 2169000 -403.68928 -403.68928 0.030094741 -0.069280522 0.1212244 0.038340348 -403.68928 0 2169100 -403.68928 -403.68928 0.0039569507 -0.001824418 -0.011059252 0.024754522 -403.68928 0 2169200 -403.68928 -403.68928 0.0036483632 0.0027626604 0.0043005813 0.003881848 -403.68928 0 2169300 -403.68928 -403.68928 -4.3213815e-07 -3.1765622e-07 -3.1600479e-07 -6.6275343e-07 -403.68928 0 2169400 -403.68928 -403.68928 -3.4524281e-07 -2.8635264e-07 -4.5668883e-07 -2.9268697e-07 -403.68928 0 2169410 -403.68928 -403.68928 1.8622543e-08 4.1266662e-08 2.5145459e-07 -2.3685362e-07 -403.68928 0 Loop time of 26.9771 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 = -403.685907353 -403.689282995 -403.689282995 Force two-norm initial, final = 1.1032 3.02883e-10 Force max component initial, final = 0.997157 2.15186e-10 Final line search alpha, max atom move = 1 2.15186e-10 Iterations, force evaluations = 1244 2488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.824 | 22.824 | 22.824 | 0.0 | 84.60 Neigh | 1.8025 | 1.8025 | 1.8025 | 0.0 | 6.68 Comm | 0.87546 | 0.87546 | 0.87546 | 0.0 | 3.25 Output | 0.00068665 | 0.00068665 | 0.00068665 | 0.0 | 0.00 Modify | 0.0028796 | 0.0028796 | 0.0028796 | 0.0 | 0.01 Other | | 1.472 | | | 5.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 Neighbor list builds = 218 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 : 2169410 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2169410 -403.59912 -403.59912 180.81873 -325.35469 -46.843968 914.65484 -403.59912 0 2169500 -403.60117 -403.60117 -10.332582 14.939365 -23.812385 -22.124725 -403.60117 0 2169600 -403.60118 -403.60118 -0.4465063 2.8376718 -0.53027617 -3.6469145 -403.60118 0 2169700 -403.60119 -403.60119 -2.5561382 -3.7424466 -4.0455 0.11953208 -403.60119 0 2169800 -403.60119 -403.60119 0.75467835 0.44600796 0.92068258 0.8973445 -403.60119 0 2169900 -403.60119 -403.60119 0.27099461 0.094131486 -0.2296452 0.94849755 -403.60119 0 2169990 -403.60119 -403.60119 -0.034285563 -0.0070842486 -0.032963111 -0.062809329 -403.60119 0 Loop time of 12.1687 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 = -403.599115495 -403.601186868 -403.601186868 Force two-norm initial, final = 0.866527 7.08016e-05 Force max component initial, final = 0.782779 5.37501e-05 Final line search alpha, max atom move = 1 5.37501e-05 Iterations, force evaluations = 580 1160 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.437 | 10.437 | 10.437 | 0.0 | 85.77 Neigh | 0.61798 | 0.61798 | 0.61798 | 0.0 | 5.08 Comm | 0.36508 | 0.36508 | 0.36508 | 0.0 | 3.00 Output | 0.00023699 | 0.00023699 | 0.00023699 | 0.0 | 0.00 Modify | 0.021634 | 0.021634 | 0.021634 | 0.0 | 0.18 Other | | 0.7272 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7424 ave 7424 max 7424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43298 ave 43298 max 43298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43298 Ave neighs/atom = 373.259 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 : 2169990 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2169990 -403.5381 -403.5381 96.568123 -244.46247 -64.28298 598.44982 -403.5381 0 2170000 -403.53889 -403.53889 33.841033 17.318435 12.759109 71.445556 -403.53889 0 2170100 -403.53908 -403.53908 4.5745278 -2.8756001 6.5012162 10.097967 -403.53908 0 2170200 -403.53909 -403.53909 -2.5489326 -0.8514147 -2.0795822 -4.7158011 -403.53909 0 2170300 -403.53909 -403.53909 -0.36336107 0.20405816 -1.4842675 0.19012614 -403.53909 0 2170400 -403.53909 -403.53909 -0.35435656 -0.72187715 -0.59580816 0.25461563 -403.53909 0 2170500 -403.53909 -403.53909 0.038146267 -0.14360155 0.070449619 0.18759073 -403.53909 0 2170600 -403.53909 -403.53909 0.35351729 0.23811926 0.40671437 0.41571823 -403.53909 0 2170684 -403.53909 -403.53909 -0.015097873 -0.0023972881 0.0035101128 -0.046406445 -403.53909 0 Loop time of 15.0162 on 1 procs for 694 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.538098606 -403.539094554 -403.539094554 Force two-norm initial, final = 0.5811 4.05673e-05 Force max component initial, final = 0.51226 3.9721e-05 Final line search alpha, max atom move = 1 3.9721e-05 Iterations, force evaluations = 694 1388 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.811 | 12.811 | 12.811 | 0.0 | 85.32 Neigh | 1.0071 | 1.0071 | 1.0071 | 0.0 | 6.71 Comm | 0.28327 | 0.28327 | 0.28327 | 0.0 | 1.89 Output | 0.00038886 | 0.00038886 | 0.00038886 | 0.0 | 0.00 Modify | 0.0015805 | 0.0015805 | 0.0015805 | 0.0 | 0.01 Other | | 0.9124 | | | 6.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43270 ave 43270 max 43270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43270 Ave neighs/atom = 373.017 Neighbor list builds = 118 Dangerous builds = 67 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2170684 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2170684 -403.50356 -403.50356 41.292928 -145.09061 -45.792985 314.76238 -403.50356 0 2170700 -403.50383 -403.50383 7.6489897 -41.177377 52.126444 11.997902 -403.50383 0 2170800 -403.50387 -403.50387 2.6377913 -5.8980225 5.7502719 8.0611246 -403.50387 0 2170900 -403.50387 -403.50387 0.80996697 0.40603918 -1.8463256 3.8701873 -403.50387 0 2171000 -403.50387 -403.50387 0.084914513 0.75641792 0.21800618 -0.71968056 -403.50387 0 2171100 -403.50387 -403.50387 0.39468592 0.28369319 0.85705305 0.043311521 -403.50387 0 2171200 -403.50387 -403.50387 0.054088742 0.030635361 0.025635613 0.10599525 -403.50387 0 2171300 -403.50387 -403.50387 -0.0016486644 0.0026446048 9.7409588e-06 -0.007600339 -403.50387 0 2171356 -403.50387 -403.50387 -0.00096748713 -0.0042068881 0.0010752141 0.00022921259 -403.50387 0 Loop time of 14.0124 on 1 procs for 672 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.503562925 -403.503871213 -403.503871213 Force two-norm initial, final = 0.314262 3.84909e-06 Force max component initial, final = 0.269463 3.60179e-06 Final line search alpha, max atom move = 1 3.60179e-06 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.386 | 12.386 | 12.386 | 0.0 | 88.40 Neigh | 0.49341 | 0.49341 | 0.49341 | 0.0 | 3.52 Comm | 0.37643 | 0.37643 | 0.37643 | 0.0 | 2.69 Output | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.00 Modify | 0.0015075 | 0.0015075 | 0.0015075 | 0.0 | 0.01 Other | | 0.7543 | | | 5.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43246 ave 43246 max 43246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43246 Ave neighs/atom = 372.81 Neighbor list builds = 62 Dangerous builds = 35 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2171356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2171356 -403.49598 -403.49598 15.940237 -14.773723 -19.797606 82.39204 -403.49598 0 2171400 -403.49601 -403.49601 0.51440627 -0.58137091 1.1584278 0.96616196 -403.49601 0 2171500 -403.49601 -403.49601 0.1268161 0.089525195 0.31215393 -0.021230833 -403.49601 0 2171600 -403.49601 -403.49601 -0.0052712103 -0.010328357 -0.023070128 0.017584854 -403.49601 0 2171700 -403.49601 -403.49601 -0.0035536339 -0.0033221551 -0.0026473711 -0.0046913755 -403.49601 0 2171800 -403.49601 -403.49601 3.5954417e-05 3.3590703e-05 4.0752913e-05 3.3519635e-05 -403.49601 0 2171866 -403.49601 -403.49601 1.1454616e-08 -1.7084718e-07 -7.9285296e-08 2.8449632e-07 -403.49601 0 Loop time of 10.2776 on 1 procs for 510 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.495982309 -403.496007588 -403.496007588 Force two-norm initial, final = 0.0790057 2.9749e-10 Force max component initial, final = 0.0705381 2.43564e-10 Final line search alpha, max atom move = 1 2.43564e-10 Iterations, force evaluations = 510 1020 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3636 | 9.3636 | 9.3636 | 0.0 | 91.11 Neigh | 0.049187 | 0.049187 | 0.049187 | 0.0 | 0.48 Comm | 0.17758 | 0.17758 | 0.17758 | 0.0 | 1.73 Output | 0.016518 | 0.016518 | 0.016518 | 0.0 | 0.16 Modify | 0.0011518 | 0.0011518 | 0.0011518 | 0.0 | 0.01 Other | | 0.6696 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43216 ave 43216 max 43216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43216 Ave neighs/atom = 372.552 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 : 2171866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2171866 -403.51552 -403.51552 -39.905472 80.387371 3.478644 -203.58243 -403.51552 0 2171900 -403.51562 -403.51562 -17.447516 -22.368367 -13.722133 -16.25205 -403.51562 0 2172000 -403.51563 -403.51563 -2.7351722 -3.2087016 2.6545712 -7.6513863 -403.51563 0 2172100 -403.51564 -403.51564 0.0081075493 1.9467472 -0.20396558 -1.7184589 -403.51564 0 2172200 -403.51564 -403.51564 -0.353997 -0.49246993 0.23506676 -0.80458783 -403.51564 0 2172300 -403.51564 -403.51564 0.028055061 0.30534943 -0.049936015 -0.17124824 -403.51564 0 2172400 -403.51564 -403.51564 0.010717307 0.0012931231 0.014729013 0.016129783 -403.51564 0 2172500 -403.51564 -403.51564 0.0041885581 0.00058805351 0.0078582486 0.0041193721 -403.51564 0 2172600 -403.51564 -403.51564 6.0140157e-05 4.3368238e-05 5.9613615e-05 7.7438618e-05 -403.51564 0 2172631 -403.51564 -403.51564 -2.4978493e-06 -0.00025923663 0.00025574132 -3.9982412e-06 -403.51564 0 Loop time of 15.7347 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 = -403.515520437 -403.51563612 -403.51563612 Force two-norm initial, final = 0.195644 3.14711e-07 Force max component initial, final = 0.174295 2.21928e-07 Final line search alpha, max atom move = 1 2.21928e-07 Iterations, force evaluations = 765 1530 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.697 | 13.697 | 13.697 | 0.0 | 87.05 Neigh | 0.30796 | 0.30796 | 0.30796 | 0.0 | 1.96 Comm | 0.55852 | 0.55852 | 0.55852 | 0.0 | 3.55 Output | 0.00041795 | 0.00041795 | 0.00041795 | 0.0 | 0.00 Modify | 0.0016816 | 0.0016816 | 0.0016816 | 0.0 | 0.01 Other | | 1.169 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43224 ave 43224 max 43224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43224 Ave neighs/atom = 372.621 Neighbor list builds = 48 Dangerous builds = 28 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2172631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2172631 -403.56203 -403.56203 -88.628919 177.25669 22.40184 -465.54529 -403.56203 0 2172700 -403.56257 -403.56257 7.6513052 5.0422827 -10.621801 28.533434 -403.56257 0 2172800 -403.5626 -403.5626 -7.9666466 -4.3994817 -8.6083025 -10.892156 -403.5626 0 2172900 -403.5626 -403.5626 -1.1426427 -2.9516674 -2.2873026 1.8110418 -403.5626 0 2173000 -403.5626 -403.5626 -0.58243092 -0.21443029 -0.82839587 -0.7044666 -403.5626 0 2173100 -403.5626 -403.5626 -0.10194974 -0.16453592 -0.22450637 0.083193072 -403.5626 0 2173200 -403.5626 -403.5626 0.083302737 -0.062062861 0.20420566 0.10776541 -403.5626 0 2173300 -403.5626 -403.5626 -0.017164163 0.070801614 0.029691825 -0.15198593 -403.5626 0 2173400 -403.5626 -403.5626 -2.2769883e-05 0.00024403626 0.00046417193 -0.00077651784 -403.5626 0 2173500 -403.5626 -403.5626 5.614362e-08 3.1077828e-06 2.4974871e-07 -3.1891006e-06 -403.5626 0 2173600 -403.5626 -403.5626 -2.22458e-08 4.2822092e-09 -5.8401809e-08 -1.2617801e-08 -403.5626 0 2173608 -403.5626 -403.5626 -6.2243086e-09 -6.1850524e-09 -7.1229553e-09 -5.364918e-09 -403.5626 0 Loop time of 21.3466 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 = -403.562028801 -403.562603885 -403.562603885 Force two-norm initial, final = 0.444903 1.23318e-11 Force max component initial, final = 0.398556 6.0976e-12 Final line search alpha, max atom move = 1 6.0976e-12 Iterations, force evaluations = 977 1954 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.72 | 17.72 | 17.72 | 0.0 | 83.01 Neigh | 1.6973 | 1.6973 | 1.6973 | 0.0 | 7.95 Comm | 0.54867 | 0.54867 | 0.54867 | 0.0 | 2.57 Output | 0.00047159 | 0.00047159 | 0.00047159 | 0.0 | 0.00 Modify | 0.022699 | 0.022699 | 0.022699 | 0.0 | 0.11 Other | | 1.357 | | | 6.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43264 ave 43264 max 43264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43264 Ave neighs/atom = 372.966 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 : 2173608 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2173608 -403.63473 -403.63473 -152.68394 256.05168 38.009064 -752.11256 -403.63473 0 2173700 -403.63611 -403.63611 9.7940425 3.2812344 3.4200734 22.68082 -403.63611 0 2173800 -403.63614 -403.63614 4.8455277 -6.9925499 10.091459 11.437674 -403.63614 0 2173900 -403.63614 -403.63614 -1.3653716 -2.8762203 -3.933696 2.7138015 -403.63614 0 2174000 -403.63614 -403.63614 0.039279906 0.88614228 -0.94186617 0.1735636 -403.63614 0 2174100 -403.63614 -403.63614 -0.29654124 0.13321503 -0.43784655 -0.58499221 -403.63614 0 2174200 -403.63614 -403.63614 -0.026727834 0.12232787 -0.12668757 -0.075823796 -403.63614 0 2174300 -403.63614 -403.63614 3.4541998e-06 0.00070422194 0.00049642808 -0.0011902874 -403.63614 0 2174400 -403.63614 -403.63614 1.8403737e-06 2.1586367e-06 8.6396895e-07 2.4985155e-06 -403.63614 0 2174490 -403.63614 -403.63614 3.2397919e-09 4.9300633e-09 5.7159073e-09 -9.2659486e-10 -403.63614 0 Loop time of 19.1443 on 1 procs for 882 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.634733368 -403.63614469 -403.63614469 Force two-norm initial, final = 0.70812 1.39105e-11 Force max component initial, final = 0.643828 4.89239e-12 Final line search alpha, max atom move = 1 4.89239e-12 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.812 | 15.812 | 15.812 | 0.0 | 82.59 Neigh | 1.5767 | 1.5767 | 1.5767 | 0.0 | 8.24 Comm | 0.52407 | 0.52407 | 0.52407 | 0.0 | 2.74 Output | 0.020795 | 0.020795 | 0.020795 | 0.0 | 0.11 Modify | 0.001972 | 0.001972 | 0.001972 | 0.0 | 0.01 Other | | 1.209 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7442 ave 7442 max 7442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43280 ave 43280 max 43280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43280 Ave neighs/atom = 373.103 Neighbor list builds = 168 Dangerous builds = 104 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2174490 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2174490 -403.73262 -403.73262 -194.68973 352.06161 57.173681 -993.30448 -403.73262 0 2174500 -403.73454 -403.73454 13.421867 -100.47153 -376.15208 516.88921 -403.73454 0 2174600 -403.7351 -403.7351 -6.8604581 3.6226982 9.7219582 -33.926031 -403.7351 0 2174700 -403.73513 -403.73513 8.7324904 14.485158 15.197901 -3.4855881 -403.73513 0 2174800 -403.73514 -403.73514 0.03302055 1.8485837 1.7890022 -3.5385243 -403.73514 0 2174900 -403.73514 -403.73514 1.8843952 2.0649993 1.2801543 2.3080319 -403.73514 0 2175000 -403.73514 -403.73514 1.0975985 0.36141326 0.80280729 2.128575 -403.73514 0 2175100 -403.73514 -403.73514 -0.0018867025 0.016725137 -0.026128932 0.0037436878 -403.73514 0 2175170 -403.73514 -403.73514 -0.00096717229 0.0045678584 -0.0049440181 -0.0025253572 -403.73514 0 Loop time of 15.2377 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 = -403.732619004 -403.735138738 -403.735138738 Force two-norm initial, final = 0.93973 8.05202e-06 Force max component initial, final = 0.850161 4.23092e-06 Final line search alpha, max atom move = 1 4.23092e-06 Iterations, force evaluations = 680 1360 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.279 | 12.279 | 12.279 | 0.0 | 80.58 Neigh | 1.5123 | 1.5123 | 1.5123 | 0.0 | 9.92 Comm | 0.51717 | 0.51717 | 0.51717 | 0.0 | 3.39 Output | 0.016763 | 0.016763 | 0.016763 | 0.0 | 0.11 Modify | 0.0015955 | 0.0015955 | 0.0015955 | 0.0 | 0.01 Other | | 0.9113 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7431 ave 7431 max 7431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43256 ave 43256 max 43256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43256 Ave neighs/atom = 372.897 Neighbor list builds = 180 Dangerous builds = 110 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2175170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2175170 -403.85426 -403.85426 -248.06228 408.19864 80.188763 -1232.5742 -403.85426 0 2175200 -403.85772 -403.85772 10.873504 -23.715475 73.426884 -17.090896 -403.85772 0 2175300 -403.85814 -403.85814 6.1246767 17.41604 7.9246137 -6.9666233 -403.85814 0 2175400 -403.85815 -403.85815 -1.6091181 0.084213673 2.7713017 -7.6828696 -403.85815 0 2175500 -403.85815 -403.85815 0.82008522 1.9217634 2.9701076 -2.4316154 -403.85815 0 2175600 -403.85815 -403.85815 -0.77273632 -2.3637418 -1.6715183 1.7170512 -403.85815 0 2175700 -403.85815 -403.85815 -1.2546161 -1.6239366 -1.6397953 -0.50011648 -403.85815 0 2175800 -403.85815 -403.85815 -0.56959917 -0.83424096 -0.86284524 -0.0117113 -403.85815 0 2175900 -403.85815 -403.85815 0.42094462 0.99532335 1.1270921 -0.85958162 -403.85815 0 2176000 -403.85815 -403.85815 -0.0077580195 -0.006979117 -0.0059629643 -0.010331977 -403.85815 0 2176100 -403.85815 -403.85815 -0.0043222739 -0.005755102 -0.010189506 0.0029777865 -403.85815 0 2176200 -403.85815 -403.85815 -0.0001483752 0.00029600274 -0.00045745015 -0.00028367818 -403.85815 0 2176300 -403.85815 -403.85815 8.677728e-09 6.2344263e-08 -5.0688065e-08 1.4376985e-08 -403.85815 0 2176378 -403.85815 -403.85815 -1.4979923e-08 5.3276827e-08 2.3052768e-08 -1.2126937e-07 -403.85815 0 Loop time of 25.037 on 1 procs for 1208 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.854255336 -403.858151353 -403.858151353 Force two-norm initial, final = 1.1581 1.40683e-10 Force max component initial, final = 1.05474 1.03783e-10 Final line search alpha, max atom move = 1 1.03783e-10 Iterations, force evaluations = 1208 2416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.346 | 22.346 | 22.346 | 0.0 | 89.25 Neigh | 0.75088 | 0.75088 | 0.75088 | 0.0 | 3.00 Comm | 0.44069 | 0.44069 | 0.44069 | 0.0 | 1.76 Output | 0.00056696 | 0.00056696 | 0.00056696 | 0.0 | 0.00 Modify | 0.0026996 | 0.0026996 | 0.0026996 | 0.0 | 0.01 Other | | 1.496 | | | 5.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43256 ave 43256 max 43256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43256 Ave neighs/atom = 372.897 Neighbor list builds = 96 Dangerous builds = 53 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2176378 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2176378 -403.99758 -403.99758 -289.86482 449.20764 108.61946 -1427.4216 -403.99758 0 2176400 -404.00214 -404.00214 147.89311 138.46563 236.9812 68.232496 -404.00214 0 2176500 -404.00288 -404.00288 -38.0806 -58.84909 -65.715509 10.322798 -404.00288 0 2176600 -404.00293 -404.00293 20.702198 3.1618741 25.737827 33.206892 -404.00293 0 2176700 -404.00294 -404.00294 9.5444955 8.4640697 11.009831 9.1595863 -404.00294 0 2176800 -404.00294 -404.00294 1.5695911 1.0016306 -0.73821319 4.445356 -404.00294 0 2176900 -404.00294 -404.00294 -0.71961277 -0.73160479 -0.77070639 -0.65652714 -404.00294 0 2176999 -404.00294 -404.00294 -0.026382479 -0.10427983 -0.0013293826 0.026461772 -404.00294 0 Loop time of 14.3301 on 1 procs for 621 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.997578623 -404.002940624 -404.002940624 Force two-norm initial, final = 1.33654 0.000111313 Force max component initial, final = 1.22116 8.91689e-05 Final line search alpha, max atom move = 1 8.91689e-05 Iterations, force evaluations = 621 1242 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.553 | 11.553 | 11.553 | 0.0 | 80.62 Neigh | 1.8032 | 1.8032 | 1.8032 | 0.0 | 12.58 Comm | 0.35667 | 0.35667 | 0.35667 | 0.0 | 2.49 Output | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.00 Modify | 0.0013788 | 0.0013788 | 0.0013788 | 0.0 | 0.01 Other | | 0.6158 | | | 4.30 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7412 ave 7412 max 7412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43216 ave 43216 max 43216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43216 Ave neighs/atom = 372.552 Neighbor list builds = 214 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 : 2176999 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2176999 -404.15991 -404.15991 -317.08149 476.68502 142.35618 -1570.2857 -404.15991 0 2177000 -404.16051 -404.16051 160.95039 241.15335 151.40002 90.297802 -404.16051 0 2177100 -404.16643 -404.16643 -6.2362827 28.563778 58.530868 -105.80349 -404.16643 0 2177200 -404.16662 -404.16662 -0.43792029 -3.1244237 0.99778003 0.81288279 -404.16662 0 2177300 -404.16662 -404.16662 -0.66055883 -0.48546358 -0.33365373 -1.1625592 -404.16662 0 2177400 -404.16662 -404.16662 0.26554326 -0.41193891 1.5086984 -0.30012969 -404.16662 0 2177500 -404.16662 -404.16662 -0.15391019 -1.1839245 -0.27015258 0.99234653 -404.16662 0 2177600 -404.16662 -404.16662 0.66880607 0.88308394 0.8196074 0.30372687 -404.16662 0 2177700 -404.16662 -404.16662 0.32114033 0.40899727 0.44132605 0.11309766 -404.16662 0 2177800 -404.16662 -404.16662 0.067343477 0.036600504 0.032762093 0.13266783 -404.16662 0 2177875 -404.16662 -404.16662 0.088424164 0.12273251 0.11440527 0.028134708 -404.16662 0 Loop time of 19.2902 on 1 procs for 876 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.159913416 -404.166622544 -404.166622544 Force two-norm initial, final = 1.46885 0.000146998 Force max component initial, final = 1.34299 0.00010491 Final line search alpha, max atom move = 1 0.00010491 Iterations, force evaluations = 876 1752 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.033 | 16.033 | 16.033 | 0.0 | 83.11 Neigh | 1.6799 | 1.6799 | 1.6799 | 0.0 | 8.71 Comm | 0.63309 | 0.63309 | 0.63309 | 0.0 | 3.28 Output | 0.00042987 | 0.00042987 | 0.00042987 | 0.0 | 0.00 Modify | 0.0019941 | 0.0019941 | 0.0019941 | 0.0 | 0.01 Other | | 0.9418 | | | 4.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7403 ave 7403 max 7403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43232 ave 43232 max 43232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43232 Ave neighs/atom = 372.69 Neighbor list builds = 198 Dangerous builds = 129 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2177875 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2177875 -404.33656 -404.33656 -340.07988 461.15441 183.96812 -1665.3622 -404.33656 0 2177900 -404.34332 -404.34332 -216.20914 -203.4271 -455.52354 10.323203 -404.34332 0 2178000 -404.34422 -404.34422 -13.276801 6.7660657 8.6997941 -55.296262 -404.34422 0 2178100 -404.34437 -404.34437 3.8315833 7.5900309 2.5032102 1.4015089 -404.34437 0 2178200 -404.34438 -404.34438 -1.5418569 -4.3825121 1.7007678 -1.9438265 -404.34438 0 2178300 -404.34438 -404.34438 -0.18103856 0.93337601 -1.1038923 -0.37259936 -404.34438 0 2178400 -404.34438 -404.34438 0.031580821 -0.10555291 -0.16828394 0.36857932 -404.34438 0 2178500 -404.34438 -404.34438 -0.0066705617 0.083794807 -0.34657364 0.24276715 -404.34438 0 2178600 -404.34438 -404.34438 0.020687385 0.0012955886 -0.039580244 0.10034681 -404.34438 0 2178700 -404.34438 -404.34438 -0.052945262 -0.045516959 -0.028087471 -0.085231356 -404.34438 0 2178800 -404.34438 -404.34438 3.6883725e-05 0.00035815016 0.0016790265 -0.0019265254 -404.34438 0 2178861 -404.34438 -404.34438 1.4517565e-05 9.9677905e-05 0.00014688383 -0.00020300904 -404.34438 0 Loop time of 21.8374 on 1 procs for 986 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.336563406 -404.344377815 -404.344377815 Force two-norm initial, final = 1.55162 2.3175e-07 Force max component initial, final = 1.42385 1.73602e-07 Final line search alpha, max atom move = 1 1.73602e-07 Iterations, force evaluations = 986 1972 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.848 | 17.848 | 17.848 | 0.0 | 81.73 Neigh | 1.9374 | 1.9374 | 1.9374 | 0.0 | 8.87 Comm | 0.55209 | 0.55209 | 0.55209 | 0.0 | 2.53 Output | 0.00049162 | 0.00049162 | 0.00049162 | 0.0 | 0.00 Modify | 0.038884 | 0.038884 | 0.038884 | 0.0 | 0.18 Other | | 1.461 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7403 ave 7403 max 7403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43256 ave 43256 max 43256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43256 Ave neighs/atom = 372.897 Neighbor list builds = 233 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 : 2178861 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2178861 -404.52132 -404.52132 -344.2289 437.13028 234.96186 -1704.7788 -404.52132 0 2178900 -404.52911 -404.52911 -74.64919 -4.5919805 -127.48116 -91.874434 -404.52911 0 2179000 -404.52973 -404.52973 -64.64888 -84.55065 -47.43927 -61.956721 -404.52973 0 2179100 -404.52977 -404.52977 -3.1623792 -3.6402357 -4.7498974 -1.0970044 -404.52977 0 2179200 -404.52978 -404.52978 -4.2758734 -4.6332473 -4.310535 -3.883838 -404.52978 0 2179300 -404.52978 -404.52978 0.93113414 -0.35699439 3.3765095 -0.2261127 -404.52978 0 2179400 -404.52978 -404.52978 -0.92109541 -0.78777152 0.19925876 -2.1747735 -404.52978 0 2179500 -404.52978 -404.52978 -0.066895311 0.019129479 -0.23614488 0.01632947 -404.52978 0 2179600 -404.52978 -404.52978 0.044351663 -0.00036289776 0.11983535 0.013582539 -404.52978 0 2179700 -404.52978 -404.52978 -0.0053376132 -0.08742988 -0.066949726 0.13836677 -404.52978 0 2179800 -404.52978 -404.52978 -0.73713849 -0.95558523 0.0057778779 -1.2616081 -404.52978 0 2179900 -404.52978 -404.52978 -0.4697875 -0.57594292 -0.66046466 -0.17295492 -404.52978 0 2180000 -404.52978 -404.52978 -0.051464577 -0.015194009 0.016796605 -0.15599633 -404.52978 0 2180060 -404.52978 -404.52978 -0.016270837 -0.015821982 -0.015358285 -0.017632245 -404.52978 0 Loop time of 24.972 on 1 procs for 1199 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.521322166 -404.529778693 -404.529778693 Force two-norm initial, final = 1.58653 3.47134e-05 Force max component initial, final = 1.45705 1.50736e-05 Final line search alpha, max atom move = 1 1.50736e-05 Iterations, force evaluations = 1199 2397 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.903 | 21.903 | 21.903 | 0.0 | 87.71 Neigh | 0.92335 | 0.92335 | 0.92335 | 0.0 | 3.70 Comm | 0.59627 | 0.59627 | 0.59627 | 0.0 | 2.39 Output | 0.00056887 | 0.00056887 | 0.00056887 | 0.0 | 0.00 Modify | 0.02317 | 0.02317 | 0.02317 | 0.0 | 0.09 Other | | 1.525 | | | 6.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7403 ave 7403 max 7403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43300 ave 43300 max 43300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43300 Ave neighs/atom = 373.276 Neighbor list builds = 112 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 : 2180060 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2180060 -404.70685 -404.70685 -347.36088 363.16171 293.22839 -1698.4727 -404.70685 0 2180100 -404.71481 -404.71481 -23.356201 -28.866069 -45.021465 3.8189322 -404.71481 0 2180200 -404.71534 -404.71534 -4.5020723 -18.067367 -5.543302 10.104453 -404.71534 0 2180300 -404.71535 -404.71535 -2.2940666 2.2849567 -10.730494 1.5633378 -404.71535 0 2180400 -404.71535 -404.71535 -0.0049986092 -1.1064184 -1.3154875 2.4069101 -404.71535 0 2180500 -404.71535 -404.71535 -0.082247795 -0.010409371 -0.31302674 0.076692731 -404.71535 0 2180600 -404.71535 -404.71535 -0.30594336 -0.30019818 0.49520718 -1.1128391 -404.71535 0 2180700 -404.71535 -404.71535 -0.010749111 -0.024148028 -0.020934015 0.012834709 -404.71535 0 2180800 -404.71535 -404.71535 0.0023536384 -0.012677935 -0.0081520249 0.027890876 -404.71535 0 2180841 -404.71535 -404.71535 2.6960208e-06 4.2685178e-06 2.2468681e-06 1.5726764e-06 -404.71535 0 Loop time of 16.5053 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 = -404.706845671 -404.715352825 -404.715352825 Force two-norm initial, final = 1.57382 2.45833e-08 Force max component initial, final = 1.45116 5.64608e-09 Final line search alpha, max atom move = 1 5.64608e-09 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.309 | 14.309 | 14.309 | 0.0 | 86.70 Neigh | 0.73474 | 0.73474 | 0.73474 | 0.0 | 4.45 Comm | 0.52419 | 0.52419 | 0.52419 | 0.0 | 3.18 Output | 0.00042391 | 0.00042391 | 0.00042391 | 0.0 | 0.00 Modify | 0.018105 | 0.018105 | 0.018105 | 0.0 | 0.11 Other | | 0.9184 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7385 ave 7385 max 7385 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43372 ave 43372 max 43372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43372 Ave neighs/atom = 373.897 Neighbor list builds = 97 Dangerous builds = 57 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2180841 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2180841 -404.88447 -404.88447 -310.8414 263.74803 366.59963 -1562.8719 -404.88447 0 2180900 -404.89185 -404.89185 8.1320106 14.370427 15.372969 -5.3473641 -404.89185 0 2181000 -404.89214 -404.89214 -2.019085 3.7169986 -11.136851 1.3625977 -404.89214 0 2181100 -404.89214 -404.89214 -0.026054083 -4.3659192 -2.1474883 6.4352452 -404.89214 0 2181200 -404.89214 -404.89214 0.76340929 0.2060817 0.78211824 1.3020279 -404.89214 0 2181300 -404.89214 -404.89214 1.0875938 -0.018788567 1.3087827 1.9727872 -404.89214 0 2181400 -404.89214 -404.89214 0.051133461 -0.15853826 0.11151948 0.20041916 -404.89214 0 2181500 -404.89214 -404.89214 0.063581216 0.082998712 -0.0014914218 0.10923636 -404.89214 0 2181600 -404.89214 -404.89214 -0.0045254128 -0.004611617 -0.0048956651 -0.0040689562 -404.89214 0 2181700 -404.89214 -404.89214 -2.7390686e-06 -5.3648877e-06 -1.5624643e-06 -1.2898539e-06 -404.89214 0 2181800 -404.89214 -404.89214 -1.029986e-09 -2.1432185e-09 -1.7421827e-09 7.9544321e-10 -404.89214 0 2181805 -404.89214 -404.89214 -5.6351028e-09 -1.0027817e-08 -6.7048081e-10 -6.2070103e-09 -404.89214 0 Loop time of 20.0107 on 1 procs for 964 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -404.884474779 -404.892143362 -404.892143362 Force two-norm initial, final = 1.45616 1.059e-11 Force max component initial, final = 1.33489 8.56102e-12 Final line search alpha, max atom move = 1 8.56102e-12 Iterations, force evaluations = 964 1928 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.579 | 17.579 | 17.579 | 0.0 | 87.85 Neigh | 0.73753 | 0.73753 | 0.73753 | 0.0 | 3.69 Comm | 0.49979 | 0.49979 | 0.49979 | 0.0 | 2.50 Output | 0.02087 | 0.02087 | 0.02087 | 0.0 | 0.10 Modify | 0.0022035 | 0.0022035 | 0.0022035 | 0.0 | 0.01 Other | | 1.171 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7386 ave 7386 max 7386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43392 ave 43392 max 43392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43392 Ave neighs/atom = 374.069 Neighbor list builds = 81 Dangerous builds = 46 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2181805 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2181805 -405.04446 -405.04446 -295.34935 69.930149 435.65177 -1391.63 -405.04446 0 2181900 -405.05047 -405.05047 40.875013 79.64142 2.8354588 40.14816 -405.05047 0 2182000 -405.05061 -405.05061 -6.8807487 -4.046687 -4.7786783 -11.816881 -405.05061 0 2182100 -405.05062 -405.05062 -6.6272956 -10.752319 -8.2097277 -0.91983966 -405.05062 0 2182200 -405.05062 -405.05062 1.6847367 -0.9911028 3.3774679 2.667845 -405.05062 0 2182300 -405.05062 -405.05062 -0.21437949 0.6151042 -0.48228488 -0.7759578 -405.05062 0 2182400 -405.05062 -405.05062 -0.1684597 -0.047373162 -0.18647761 -0.27152832 -405.05062 0 2182500 -405.05062 -405.05062 -0.039093226 -0.0581736 -0.033948996 -0.025157082 -405.05062 0 2182600 -405.05062 -405.05062 -0.053054959 -0.14634904 -0.023664438 0.010848601 -405.05062 0 2182700 -405.05062 -405.05062 0.00058175532 0.0008840131 0.0028336077 -0.0019723549 -405.05062 0 2182800 -405.05062 -405.05062 -5.7751764e-06 -1.3495219e-05 -5.4905269e-06 1.660217e-06 -405.05062 0 2182816 -405.05062 -405.05062 0.00016409453 0.00028114876 5.9424137e-05 0.0001517107 -405.05062 0 Loop time of 22.4029 on 1 procs for 1011 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 = -405.04445538 -405.050618633 -405.050618633 Force two-norm initial, final = 1.30617 2.78227e-07 Force max component initial, final = 1.18829 2.39985e-07 Final line search alpha, max atom move = 1 2.39985e-07 Iterations, force evaluations = 1011 2022 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.393 | 19.393 | 19.393 | 0.0 | 86.57 Neigh | 1.1816 | 1.1816 | 1.1816 | 0.0 | 5.27 Comm | 0.41778 | 0.41778 | 0.41778 | 0.0 | 1.86 Output | 0.00049162 | 0.00049162 | 0.00049162 | 0.0 | 0.00 Modify | 0.002449 | 0.002449 | 0.002449 | 0.0 | 0.01 Other | | 1.407 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7397 ave 7397 max 7397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43384 ave 43384 max 43384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43384 Ave neighs/atom = 374 Neighbor list builds = 140 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 : 2182816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2182816 -405.17704 -405.17704 -232.1649 -93.003607 513.00528 -1116.4964 -405.17704 0 2182900 -405.18117 -405.18117 6.5724976 -19.907604 33.671673 5.9534228 -405.18117 0 2183000 -405.18126 -405.18126 3.3437444 1.284035 2.3257962 6.421402 -405.18126 0 2183100 -405.18126 -405.18126 -1.4052314 -0.99576938 -1.6620626 -1.5578622 -405.18126 0 2183200 -405.18126 -405.18126 -0.4785746 -0.39983266 -1.0333536 -0.0025375453 -405.18126 0 2183300 -405.18126 -405.18126 0.093564912 0.073074014 0.23190716 -0.02428644 -405.18126 0 2183400 -405.18126 -405.18126 0.02896503 0.043201393 0.053913623 -0.010219926 -405.18126 0 2183500 -405.18126 -405.18126 0.024582879 0.053336073 0.043351507 -0.022938942 -405.18126 0 2183600 -405.18126 -405.18126 -0.0037587374 -0.014870471 0.0049019465 -0.0013076879 -405.18126 0 2183691 -405.18126 -405.18126 0.0004191648 0.00033288678 0.00045198902 0.00047261861 -405.18126 0 Loop time of 19.3609 on 1 procs for 875 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 = -405.177040116 -405.181263692 -405.181263692 Force two-norm initial, final = 1.09981 8.15655e-07 Force max component initial, final = 0.953111 4.03546e-07 Final line search alpha, max atom move = 1 4.03546e-07 Iterations, force evaluations = 875 1750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.974 | 16.974 | 16.974 | 0.0 | 87.67 Neigh | 0.62692 | 0.62692 | 0.62692 | 0.0 | 3.24 Comm | 0.45248 | 0.45248 | 0.45248 | 0.0 | 2.34 Output | 0.00039911 | 0.00039911 | 0.00039911 | 0.0 | 0.00 Modify | 0.0020566 | 0.0020566 | 0.0020566 | 0.0 | 0.01 Other | | 1.305 | | | 6.74 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7388 ave 7388 max 7388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43384 ave 43384 max 43384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43384 Ave neighs/atom = 374 Neighbor list builds = 73 Dangerous builds = 42 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2183691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2183691 -405.27451 -405.27451 -162.00525 -278.99808 582.76088 -789.77855 -405.27451 0 2183700 -405.27607 -405.27607 -218.05073 -356.04837 -124.50071 -173.60309 -405.27607 0 2183800 -405.27683 -405.27683 34.379511 50.497301 -5.5166568 58.157889 -405.27683 0 2183900 -405.27686 -405.27686 0.068959302 2.3325203 -0.92909743 -1.196545 -405.27686 0 2184000 -405.27686 -405.27686 -0.28757408 -0.043186697 2.5467319 -3.3662675 -405.27686 0 2184100 -405.27686 -405.27686 -0.055000436 -0.14811561 -0.14813043 0.13124473 -405.27686 0 2184200 -405.27686 -405.27686 -0.0903634 -0.14730527 0.030497821 -0.15428275 -405.27686 0 2184300 -405.27686 -405.27686 0.018724063 0.10012686 -0.019296436 -0.024658233 -405.27686 0 2184308 -405.27686 -405.27686 0.022443078 0.071587593 -0.07548812 0.071229763 -405.27686 0 Loop time of 14.0544 on 1 procs for 617 steps with 116 atoms 95.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.274508005 -405.276856846 -405.276856846 Force two-norm initial, final = 0.902447 0.000128951 Force max component initial, final = 0.674074 6.44012e-05 Final line search alpha, max atom move = 1 6.44012e-05 Iterations, force evaluations = 617 1234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.974 | 11.974 | 11.974 | 0.0 | 85.20 Neigh | 0.86866 | 0.86866 | 0.86866 | 0.0 | 6.18 Comm | 0.42114 | 0.42114 | 0.42114 | 0.0 | 3.00 Output | 0.00038481 | 0.00038481 | 0.00038481 | 0.0 | 0.00 Modify | 0.0014734 | 0.0014734 | 0.0014734 | 0.0 | 0.01 Other | | 0.7887 | | | 5.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7388 ave 7388 max 7388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43352 ave 43352 max 43352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43352 Ave neighs/atom = 373.724 Neighbor list builds = 100 Dangerous builds = 63 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2184308 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2184308 -405.33318 -405.33318 -104.29809 -455.55837 637.46636 -494.80227 -405.33318 0 2184400 -405.33414 -405.33414 1.7604549 -7.8156451 1.4285038 11.668506 -405.33414 0 2184500 -405.33416 -405.33416 0.57912973 -2.520846 2.3395179 1.9187172 -405.33416 0 2184600 -405.33416 -405.33416 0.67651702 -2.6165046 3.1832001 1.4628555 -405.33416 0 2184700 -405.33416 -405.33416 -0.65773763 -0.73918162 -0.94904217 -0.28498909 -405.33416 0 2184800 -405.33416 -405.33416 -0.16982962 -0.10385298 -0.095703162 -0.3099327 -405.33416 0 2184900 -405.33416 -405.33416 0.032209415 0.0031275228 0.04294001 0.050560713 -405.33416 0 2185000 -405.33416 -405.33416 0.00064333871 0.0013044449 0.00012928683 0.00049628439 -405.33416 0 2185100 -405.33416 -405.33416 9.5657182e-06 8.8724575e-06 1.1418987e-05 8.4057101e-06 -405.33416 0 2185166 -405.33416 -405.33416 -1.3377944e-08 -4.1453862e-08 -2.8180551e-08 2.950058e-08 -405.33416 0 Loop time of 18.8067 on 1 procs for 858 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 = -405.33317571 -405.334160714 -405.334160714 Force two-norm initial, final = 0.80396 7.70146e-11 Force max component initial, final = 0.544002 3.53867e-11 Final line search alpha, max atom move = 1 3.53867e-11 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.693 | 16.693 | 16.693 | 0.0 | 88.76 Neigh | 0.5402 | 0.5402 | 0.5402 | 0.0 | 2.87 Comm | 0.53039 | 0.53039 | 0.53039 | 0.0 | 2.82 Output | 0.00038838 | 0.00038838 | 0.00038838 | 0.0 | 0.00 Modify | 0.0020916 | 0.0020916 | 0.0020916 | 0.0 | 0.01 Other | | 1.04 | | | 5.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7388 ave 7388 max 7388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43327 ave 43327 max 43327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43327 Ave neighs/atom = 373.509 Neighbor list builds = 66 Dangerous builds = 37 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2185166 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2185166 -405.35434 -405.35434 -30.59478 -577.55743 648.55831 -162.78521 -405.35434 0 2185200 -405.35463 -405.35463 -26.058089 -6.9362278 -42.623212 -28.614829 -405.35463 0 2185300 -405.35465 -405.35465 -1.6815625 -4.6608234 -3.6315657 3.2477016 -405.35465 0 2185400 -405.35465 -405.35465 -0.14296921 1.0575534 0.72937746 -2.2158385 -405.35465 0 2185500 -405.35465 -405.35465 0.35270552 0.15974565 0.090152338 0.80821859 -405.35465 0 2185600 -405.35465 -405.35465 0.028177989 0.01955964 0.026022321 0.038952006 -405.35465 0 2185700 -405.35465 -405.35465 -0.0020061712 -0.0043470176 -0.0049604565 0.0032889606 -405.35465 0 2185800 -405.35465 -405.35465 -4.2521547e-05 0.0007005132 -0.00052739304 -0.00030068479 -405.35465 0 2185838 -405.35465 -405.35465 -2.4670034e-06 -6.4637763e-05 2.0110405e-06 5.5225712e-05 -405.35465 0 Loop time of 14.6073 on 1 procs for 672 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 = -405.354344325 -405.354651565 -405.354651565 Force two-norm initial, final = 0.756206 8.27636e-08 Force max component initial, final = 0.553488 5.51788e-08 Final line search alpha, max atom move = 1 5.51788e-08 Iterations, force evaluations = 672 1344 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.151 | 13.151 | 13.151 | 0.0 | 90.03 Neigh | 0.36385 | 0.36385 | 0.36385 | 0.0 | 2.49 Comm | 0.29753 | 0.29753 | 0.29753 | 0.0 | 2.04 Output | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.00 Modify | 0.021986 | 0.021986 | 0.021986 | 0.0 | 0.15 Other | | 0.7724 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7397 ave 7397 max 7397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43267 ave 43267 max 43267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43267 Ave neighs/atom = 372.991 Neighbor list builds = 42 Dangerous builds = 23 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 2185838 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2185838 -405.34378 -405.34378 13.994366 -693.79461 608.3392 127.43851 -405.34378 0 2185900 -405.34403 -405.34403 1.3407429 0.88262409 5.1500432 -2.0104385 -405.34403 0 2186000 -405.34403 -405.34403 0.089062935 0.21170228 -1.2744805 1.329967 -405.34403 0 2186100 -405.34403 -405.34403 -0.2589924 0.20155716 -0.21737616 -0.76115818 -405.34403 0 2186200 -405.34403 -405.34403 0.021693199 -0.019721431 -0.023550932 0.10835196 -405.34403 0 2186300 -405.34403 -405.34403 0.01771105 -0.052319223 0.043747616 0.061704756 -405.34403 0 2186400 -405.34403 -405.34403 0.015802811 0.043435918 0.0057390456 -0.001766532 -405.34403 0 2186500 -405.34403 -405.34403 -0.021160726 -0.025398607 -0.0077378325 -0.030345737 -405.34403 0 2186600 -405.34403 -405.34403 0.0089654843 0.0087245678 0.0083321688 0.0098397163 -405.34403 0 2186607 -405.34403 -405.34403 -7.5889828e-05 -0.00048639726 -0.00034980244 0.00060853022 -405.34403 0 Loop time of 16.3669 on 1 procs for 769 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 = -405.343782459 -405.34402761 -405.34402761 Force two-norm initial, final = 0.795607 9.64086e-07 Force max component initial, final = 0.592077 5.19293e-07 Final line search alpha, max atom move = 1 5.19293e-07 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.602 | 14.602 | 14.602 | 0.0 | 89.22 Neigh | 0.14298 | 0.14298 | 0.14298 | 0.0 | 0.87 Comm | 0.36757 | 0.36757 | 0.36757 | 0.0 | 2.25 Output | 0.0003891 | 0.0003891 | 0.0003891 | 0.0 | 0.00 Modify | 0.0017581 | 0.0017581 | 0.0017581 | 0.0 | 0.01 Other | | 1.252 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7397 ave 7397 max 7397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43314 ave 43314 max 43314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43314 Ave neighs/atom = 373.397 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 : 2186607 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.569 | 4.569 | 4.569 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 2186607 -405.30956 -405.30956 33.307055 -751.95209 628.81294 223.06032 -405.30956 0 2186700 -405.31006 -405.31006 1.5096096 2.9030115 2.1165565 -0.49073937 -405.31006 0 2186800 -405.31006 -405.31006 -0.098252023 -0.31281765 -0.23696157 0.25502315 -405.31006 0 2186900 -405.31006 -405.31006 0.65878066 1.4753059 1.5070521 -1.006016 -405.31006 0 2187000 -405.31006 -405.31006 0.0010735802 0.10289488 -0.10500423 0.0053300843 -405.31006 0 2187100 -405.31006 -405.31006 3.743091e-05 -0.00035068471 0.00034747121 0.00011550623 -405.31006 0 2187200 -405.31006 -405.31006 -6.1983238e-06 -9.0505899e-06 -3.2066038e-06 -6.3377778e-06 -405.31006 0 2187300 -405.31006 -405.31006 -1.4047599e-08 -2.2399966e-08 -1.8150611e-08 -1.5922208e-09 -405.31006 0 Loop time of 15.0997 on 1 procs for 693 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 = -405.30956414 -405.310060647 -405.310060647 Force two-norm initial, final = 0.862183 2.54048e-11 Force max component initial, final = 0.641714 1.91246e-11 Final line search alpha, max atom move = 1 1.91246e-11 Iterations, force evaluations = 693 1386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.499 | 13.499 | 13.499 | 0.0 | 89.40 Neigh | 0.30197 | 0.30197 | 0.30197 | 0.0 | 2.00 Comm | 0.43404 | 0.43404 | 0.43404 | 0.0 | 2.87 Output | 0.00029016 | 0.00029016 | 0.00029016 | 0.0 | 0.00 Modify | 0.0019224 | 0.0019224 | 0.0019224 | 0.0 | 0.01 Other | | 0.8627 | | | 5.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7424 ave 7424 max 7424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 Neighbor list builds = 44 Dangerous builds = 24 All done Total wall time: 12:47:29 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.61315 3.61315 3.61315 Created orthogonal box = (0 0 0) to (4.42518 2.55488 120.991) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.90025 5.10976 6.25816 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 = 10.4596 ghost atom cutoff = 10.4596 binsize = 5.22982, bins = 1 1 24 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.443 | 4.443 | 4.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -403.8275 -403.8275 2792.7062 -2812.3353 -2812.3353 14002.789 -403.8275 0 100 -404.45115 -404.45115 332.30669 284.20165 411.47853 301.2399 -404.45115 0 200 -404.45805 -404.45805 8.4166908 33.505811 125.08139 -133.33713 -404.45805 0 300 -405.00669 -405.00669 622.48995 1357.0947 85.454884 424.92025 -405.00669 0 400 -405.2364 -405.2364 -495.30199 -310.1933 -1283.4059 107.69325 -405.2364 0 500 -405.3073 -405.3073 -704.08498 -1287.67 -140.89391 -683.69105 -405.3073 0 600 -405.33811 -405.33811 -280.66847 117.81416 -603.86316 -355.9564 -405.33811 0 700 -405.34839 -405.34839 -98.533579 25.399306 -241.60368 -79.396367 -405.34839 0 800 -405.35433 -405.35433 163.24984 319.56946 -322.03881 492.21888 -405.35433 0 900 -405.35814 -405.35814 15.315148 -2.5633783 26.993199 21.515625 -405.35814 0 1000 -405.35984 -405.35984 15.454608 10.069093 10.565573 25.729157 -405.35984 0 1100 -405.36202 -405.36202 24.209478 114.95468 35.552135 -77.878376 -405.36202 0 1200 -405.36297 -405.36297 20.963166 6.4460271 24.457388 31.986082 -405.36297 0 1300 -405.36474 -405.36474 -7.4042044 20.815574 -62.089317 19.06113 -405.36474 0 1400 -405.36582 -405.36582 36.149213 31.645431 124.86053 -48.058318 -405.36582 0 1500 -405.36678 -405.36678 40.903903 -1.3494789 103.32439 20.736798 -405.36678 0 1600 -405.36697 -405.36697 9.6546394 2.8269513 17.839893 8.2970743 -405.36697 0 1700 -405.36735 -405.36735 4.6991861 -7.2574447 10.973805 10.381198 -405.36735 0 1800 -405.36778 -405.36778 -1.4843521 10.010372 -1.5144569 -12.948972 -405.36778 0 1900 -405.36782 -405.36782 -7.4169631 14.924466 -1.6695323 -35.505823 -405.36782 0 2000 -405.36788 -405.36788 -6.6800595 0.51178361 -11.253627 -9.2983352 -405.36788 0 2100 -405.36792 -405.36792 -0.40163634 -1.9881389 -4.7710775 5.5543074 -405.36792 0 2200 -405.36795 -405.36795 -8.0075631 -1.8851226 -7.5373571 -14.60021 -405.36795 0 2300 -405.36796 -405.36796 -12.01905 -9.2252092 -29.45991 2.627971 -405.36796 0 2400 -405.368 -405.368 14.902437 9.3548577 6.1157798 29.236673 -405.368 0 2500 -405.36802 -405.36802 -0.17484962 8.9010361 -8.7286137 -0.69697122 -405.36802 0 2600 -405.36802 -405.36802 3.6551181 1.851697 6.93021 2.1834472 -405.36802 0 2700 -405.36803 -405.36803 -3.2063689 -8.2989666 -3.2364109 1.9162708 -405.36803 0 2800 -405.36803 -405.36803 3.494303 3.0820476 3.2996159 4.1012454 -405.36803 0 2900 -405.36803 -405.36803 0.42719521 3.371677 -0.43104373 -1.6590476 -405.36803 0 3000 -405.36803 -405.36803 0.59415321 1.7724313 0.15615382 -0.14612545 -405.36803 0 3100 -405.36803 -405.36803 2.4522878 3.9992213 1.6934141 1.6642279 -405.36803 0 3200 -405.36803 -405.36803 -1.5199152 -2.6134769 -2.9958698 1.049601 -405.36803 0 3300 -405.36803 -405.36803 -0.0036033052 0.49502029 -0.48783205 -0.017998155 -405.36803 0 3342 -405.36803 -405.36803 0.52756836 0.46323797 0.27755516 0.84191196 -405.36803 0 Loop time of 85.1313 on 1 procs for 3342 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 = -403.827496266 -405.368033511 -405.368033511 Force two-norm initial, final = 13.6884 0.000930982 Force max component initial, final = 11.9553 0.000718797 Final line search alpha, max atom move = 1 0.000718797 Iterations, force evaluations = 3342 6684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.649 | 62.649 | 62.649 | 0.0 | 73.59 Neigh | 15.026 | 15.026 | 15.026 | 0.0 | 17.65 Comm | 2.9238 | 2.9238 | 2.9238 | 0.0 | 3.43 Output | 0.0016375 | 0.0016375 | 0.0016375 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.531 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7454 ave 7454 max 7454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43268 ave 43268 max 43268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43268 Ave neighs/atom = 373 Neighbor list builds = 1621 Dangerous builds = 923 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 3342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3342 -403.8028 -403.8028 2464.7135 2587.9526 -8881.3021 13687.49 -403.8028 0 3400 -404.99882 -404.99882 -482.72532 -453.74313 -28.118968 -966.31386 -404.99882 0 3500 -405.27947 -405.27947 -894.05777 492.30799 -3019.1858 -155.29546 -405.27947 0 3600 -405.34363 -405.34363 -263.76001 -247.61295 -373.37799 -170.28908 -405.34363 0 3700 -405.35074 -405.35074 -148.06819 -375.67166 -177.03555 108.50263 -405.35074 0 3800 -405.35224 -405.35224 2.4859849 28.554072 2.1786361 -23.274753 -405.35224 0 3900 -405.3531 -405.3531 31.692422 81.091971 -6.9234015 20.908697 -405.3531 0 4000 -405.35328 -405.35328 -3.3640729 -4.3267044 -14.004929 8.2394149 -405.35328 0 4100 -405.35425 -405.35425 -0.77861269 1.0255571 -21.526466 18.165071 -405.35425 0 4200 -405.35458 -405.35458 -4.3392202 2.641044 -29.851125 14.19242 -405.35458 0 4300 -405.35465 -405.35465 4.6254173 40.819844 -47.214645 20.271053 -405.35465 0 4400 -405.35482 -405.35482 2.2745104 1.2171313 1.6077215 3.9986783 -405.35482 0 4500 -405.35485 -405.35485 -8.1802965 -8.9191786 2.7166934 -18.338404 -405.35485 0 4600 -405.35486 -405.35486 7.0318702 -9.0039988 18.099117 12.000492 -405.35486 0 4700 -405.35487 -405.35487 3.8364874 10.126343 -0.44920147 1.8323207 -405.35487 0 4800 -405.35488 -405.35488 1.8759115 4.9335694 -3.9539775 4.6481427 -405.35488 0 4900 -405.35488 -405.35488 0.59944769 2.4169846 -5.495053 4.8764115 -405.35488 0 5000 -405.35488 -405.35488 -0.10184135 -6.7899464 1.191352 5.2930703 -405.35488 0 5100 -405.35488 -405.35488 4.4644265 4.1419044 5.1177412 4.1336338 -405.35488 0 5200 -405.35488 -405.35488 1.5136308 3.7114027 3.5594867 -2.729997 -405.35488 0 5300 -405.35489 -405.35489 -1.2333783 1.7564189 0.1911228 -5.6476766 -405.35489 0 5400 -405.35489 -405.35489 -0.94120145 -2.2487418 2.7168899 -3.2917525 -405.35489 0 5500 -405.35489 -405.35489 0.75938328 0.99260605 0.31472492 0.97081886 -405.35489 0 5600 -405.35489 -405.35489 -0.58964138 0.27860225 -1.7751697 -0.27235669 -405.35489 0 5700 -405.35489 -405.35489 -0.40504443 -0.29068218 -0.40094428 -0.52350683 -405.35489 0 5800 -405.35489 -405.35489 -0.14474752 -0.26771922 -0.24652085 0.079997506 -405.35489 0 5900 -405.35489 -405.35489 0.074919623 -0.027153503 -0.70603231 0.95794468 -405.35489 0 6000 -405.35489 -405.35489 -0.22807667 -0.24265875 -0.60699671 0.16542544 -405.35489 0 6100 -405.35489 -405.35489 0.039748315 -0.14349472 0.063790272 0.19894939 -405.35489 0 6200 -405.35489 -405.35489 0.04570262 -0.10014377 0.024030823 0.2132208 -405.35489 0 6300 -405.35489 -405.35489 -0.0019203071 0.0012451225 -0.0042913959 -0.002714648 -405.35489 0 6400 -405.35489 -405.35489 -0.0018291036 -0.0018897253 -0.001107164 -0.0024904215 -405.35489 0 6500 -405.35489 -405.35489 -0.00062718518 3.5597391e-05 -0.0028563216 0.00093916866 -405.35489 0 6600 -405.35489 -405.35489 -2.8510841e-06 -0.00010535169 9.7993425e-05 -1.1949902e-06 -405.35489 0 6700 -405.35489 -405.35489 -6.1651056e-06 7.2372775e-06 4.0684927e-06 -2.9801087e-05 -405.35489 0 6800 -405.35489 -405.35489 1.3597961e-06 1.2616976e-06 1.329871e-06 1.4878198e-06 -405.35489 0 6900 -405.35489 -405.35489 -1.8679401e-07 -1.4421771e-07 -2.5838023e-07 -1.577841e-07 -405.35489 0 6915 -405.35489 -405.35489 4.1814714e-07 7.5421843e-07 6.3342372e-08 4.368806e-07 -405.35489 0 Loop time of 82.2216 on 1 procs for 3573 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 = -403.80279897 -405.354887501 -405.354887501 Force two-norm initial, final = 15.1856 7.62022e-10 Force max component initial, final = 11.6862 6.41812e-10 Final line search alpha, max atom move = 1 6.41812e-10 Iterations, force evaluations = 3573 7140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.211 | 68.211 | 68.211 | 0.0 | 82.96 Neigh | 6.5851 | 6.5851 | 6.5851 | 0.0 | 8.01 Comm | 2.3257 | 2.3257 | 2.3257 | 0.0 | 2.83 Output | 0.0017741 | 0.0017741 | 0.0017741 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.098 | | | 6.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7397 ave 7397 max 7397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43268 ave 43268 max 43268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43268 Ave neighs/atom = 373 Neighbor list builds = 727 Dangerous builds = 410 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6915 -405.35448 -405.35448 0.80210581 -96.534889 95.404006 3.5372004 -405.35448 0 7000 -405.35448 -405.35448 0.22112871 0.22826725 0.30031263 0.13480625 -405.35448 0 7100 -405.35448 -405.35448 -0.23288115 -0.39768971 -0.10611868 -0.19483506 -405.35448 0 7200 -405.35448 -405.35448 0.030782588 -0.036475837 -0.042573067 0.17139667 -405.35448 0 7300 -405.35448 -405.35448 0.027237527 -0.053125538 0.028236901 0.10660122 -405.35448 0 7350 -405.35448 -405.35448 -0.044582885 -0.05455854 -0.062657666 -0.016532448 -405.35448 0 Loop time of 9.11824 on 1 procs for 435 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 = -405.354478717 -405.354483423 -405.354483423 Force two-norm initial, final = 0.115904 8.79565e-05 Force max component initial, final = 0.0823815 5.34684e-05 Final line search alpha, max atom move = 1 5.34684e-05 Iterations, force evaluations = 435 870 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4884 | 8.4884 | 8.4884 | 0.0 | 93.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15404 | 0.15404 | 0.15404 | 0.0 | 1.69 Output | 0.00019431 | 0.00019431 | 0.00019431 | 0.0 | 0.00 Modify | 0.0010128 | 0.0010128 | 0.0010128 | 0.0 | 0.01 Other | | 0.4746 | | | 5.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7387 ave 7387 max 7387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43267 ave 43267 max 43267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43267 Ave neighs/atom = 372.991 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 7350 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7350 -405.35331 -405.35331 14.444661 -112.66863 109.76051 46.242103 -405.35331 0 7400 -405.35332 -405.35332 -1.778682 -0.31263425 -0.053284868 -4.9701269 -405.35332 0 7500 -405.35332 -405.35332 0.08196685 -0.21582549 2.0474104 -1.5856844 -405.35332 0 7600 -405.35332 -405.35332 -0.10379433 -0.44392088 -0.15359523 0.28613314 -405.35332 0 7700 -405.35332 -405.35332 -0.10411337 -0.13247134 -0.38734777 0.20747899 -405.35332 0 7800 -405.35332 -405.35332 -0.00017828392 0.0001821672 -0.00024879092 -0.00046822804 -405.35332 0 7900 -405.35332 -405.35332 -1.0769614e-07 -3.9103924e-07 -8.1937263e-07 8.8732344e-07 -405.35332 0 8000 -405.35332 -405.35332 2.52632e-08 1.299908e-08 3.4092701e-08 2.8697819e-08 -405.35332 0 8081 -405.35332 -405.35332 -3.0267993e-09 -4.2256724e-09 -7.2678335e-09 2.4131081e-09 -405.35332 0 Loop time of 15.3737 on 1 procs for 731 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 = -405.353307431 -405.353315773 -405.353315773 Force two-norm initial, final = 0.139996 8.24832e-12 Force max component initial, final = 0.0961499 6.20197e-12 Final line search alpha, max atom move = 1 6.20197e-12 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.223 | 14.223 | 14.223 | 0.0 | 92.51 Neigh | 0.039453 | 0.039453 | 0.039453 | 0.0 | 0.26 Comm | 0.25471 | 0.25471 | 0.25471 | 0.0 | 1.66 Output | 0.00033617 | 0.00033617 | 0.00033617 | 0.0 | 0.00 Modify | 0.001709 | 0.001709 | 0.001709 | 0.0 | 0.01 Other | | 0.8549 | | | 5.56 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7397 ave 7397 max 7397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43267 ave 43267 max 43267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43267 Ave neighs/atom = 372.991 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8081 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8081 -405.35139 -405.35139 9.7082257 -101.5548 109.39522 21.284255 -405.35139 0 8100 -405.3514 -405.3514 1.1002135 0.76978075 0.80911947 1.7217401 -405.3514 0 8200 -405.3514 -405.3514 -0.24659207 0.53241696 -0.45509736 -0.81709582 -405.3514 0 8300 -405.3514 -405.3514 -0.014679593 0.088556945 0.071600005 -0.20419573 -405.3514 0 8400 -405.3514 -405.3514 -0.0014416757 -0.014008929 -0.0097365997 0.019420502 -405.3514 0 8500 -405.3514 -405.3514 2.20369e-06 3.5722297e-06 9.2349663e-07 2.1153437e-06 -405.3514 0 8515 -405.3514 -405.3514 -1.3764433e-06 -7.631693e-06 -8.1472196e-06 1.1649583e-05 -405.3514 0 Loop time of 9.16049 on 1 procs for 434 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 = -405.351392234 -405.351398943 -405.351398943 Force two-norm initial, final = 0.12881 1.3966e-08 Force max component initial, final = 0.0933573 9.9417e-09 Final line search alpha, max atom move = 1 9.9417e-09 Iterations, force evaluations = 434 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3063 | 8.3063 | 8.3063 | 0.0 | 90.68 Neigh | 0.039476 | 0.039476 | 0.039476 | 0.0 | 0.43 Comm | 0.37971 | 0.37971 | 0.37971 | 0.0 | 4.15 Output | 0.00023627 | 0.00023627 | 0.00023627 | 0.0 | 0.00 Modify | 0.0010424 | 0.0010424 | 0.0010424 | 0.0 | 0.01 Other | | 0.4337 | | | 4.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7397 ave 7397 max 7397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43267 ave 43267 max 43267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43267 Ave neighs/atom = 372.991 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8515 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8515 -405.34877 -405.34877 -1.3363062 -124.11331 98.232493 21.871901 -405.34877 0 8600 -405.34878 -405.34878 -0.40678144 -0.57784396 -0.77307312 0.13057277 -405.34878 0 8700 -405.34878 -405.34878 0.016858732 -0.0091823821 0.081269436 -0.021510858 -405.34878 0 8800 -405.34878 -405.34878 0.0064813876 -0.012363194 -0.015922859 0.047730216 -405.34878 0 8856 -405.34878 -405.34878 0.010138159 -0.028104633 0.039520217 0.018998892 -405.34878 0 Loop time of 7.25983 on 1 procs for 341 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 = -405.348773837 -405.348781722 -405.348781722 Force two-norm initial, final = 0.136551 4.86092e-05 Force max component initial, final = 0.105918 3.37247e-05 Final line search alpha, max atom move = 1 3.37247e-05 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5228 | 6.5228 | 6.5228 | 0.0 | 89.85 Neigh | 0.026065 | 0.026065 | 0.026065 | 0.0 | 0.36 Comm | 0.1829 | 0.1829 | 0.1829 | 0.0 | 2.52 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.00 Modify | 0.00082684 | 0.00082684 | 0.00082684 | 0.0 | 0.01 Other | | 0.5271 | | | 7.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7397 ave 7397 max 7397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 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 : 8856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8856 -405.34547 -405.34547 -0.04693992 -120.90034 92.943027 27.816491 -405.34547 0 8900 -405.34548 -405.34548 1.8232392 2.688556 2.5656641 0.21549738 -405.34548 0 9000 -405.34548 -405.34548 -0.58269199 0.015890231 -0.87209676 -0.89186945 -405.34548 0 9100 -405.34548 -405.34548 -0.086152891 -0.035743377 -0.44843186 0.22571657 -405.34548 0 9173 -405.34548 -405.34548 -0.019192144 0.041685087 -0.032931571 -0.066329949 -405.34548 0 Loop time of 6.71902 on 1 procs for 317 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 = -405.345473506 -405.345481859 -405.345481859 Force two-norm initial, final = 0.13257 7.3073e-05 Force max component initial, final = 0.103176 5.66053e-05 Final line search alpha, max atom move = 1 5.66053e-05 Iterations, force evaluations = 317 634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2535 | 6.2535 | 6.2535 | 0.0 | 93.07 Neigh | 0.026012 | 0.026012 | 0.026012 | 0.0 | 0.39 Comm | 0.14858 | 0.14858 | 0.14858 | 0.0 | 2.21 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.00 Modify | 0.00072885 | 0.00072885 | 0.00072885 | 0.0 | 0.01 Other | | 0.29 | | | 4.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7397 ave 7397 max 7397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43306 ave 43306 max 43306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43306 Ave neighs/atom = 373.328 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 : 9173 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9173 -405.34154 -405.34154 -5.0503176 -126.69125 86.111228 25.429065 -405.34154 0 9200 -405.34154 -405.34154 0.37936919 -1.5951713 -2.6133738 5.3466526 -405.34154 0 9300 -405.34154 -405.34154 0.24361285 -0.13836279 1.4759391 -0.60673772 -405.34154 0 9400 -405.34154 -405.34154 -0.1031939 -0.11438405 -0.12205209 -0.073145574 -405.34154 0 9500 -405.34154 -405.34154 -0.20418071 -0.30855261 -0.1445251 -0.15946442 -405.34154 0 9600 -405.34154 -405.34154 -0.10572514 -0.22987958 -0.30039272 0.2130969 -405.34154 0 9700 -405.34154 -405.34154 -0.047942037 -0.019681617 -0.031909552 -0.092234942 -405.34154 0 9800 -405.34154 -405.34154 0.0060413098 0.025491587 0.018703593 -0.026071251 -405.34154 0 9900 -405.34154 -405.34154 -0.0080305901 -0.003706075 -0.012485929 -0.0078997665 -405.34154 0 10000 -405.34154 -405.34154 -7.4383913e-09 -4.6218284e-07 -3.2572834e-07 7.6559601e-07 -405.34154 0 10100 -405.34154 -405.34154 3.0393022e-08 1.005583e-07 1.1579765e-07 -1.2517688e-07 -405.34154 0 10133 -405.34154 -405.34154 -1.4490376e-08 4.8304215e-09 -2.1823063e-08 -2.6478486e-08 -405.34154 0 Loop time of 20.2602 on 1 procs for 960 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 = -405.341535205 -405.341544221 -405.341544221 Force two-norm initial, final = 0.13289 3.18573e-11 Force max component initial, final = 0.108118 2.25964e-11 Final line search alpha, max atom move = 1 2.25964e-11 Iterations, force evaluations = 960 1920 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.203 | 18.203 | 18.203 | 0.0 | 89.85 Neigh | 0.005712 | 0.005712 | 0.005712 | 0.0 | 0.03 Comm | 0.55567 | 0.55567 | 0.55567 | 0.0 | 2.74 Output | 0.016788 | 0.016788 | 0.016788 | 0.0 | 0.08 Modify | 0.022588 | 0.022588 | 0.022588 | 0.0 | 0.11 Other | | 1.456 | | | 7.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7387 ave 7387 max 7387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43322 ave 43322 max 43322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43322 Ave neighs/atom = 373.466 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 : 10133 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10133 -405.337 -405.337 8.4006732 -120.77977 106.26828 39.713517 -405.337 0 10200 -405.33701 -405.33701 -0.51028708 -2.9623778 0.18175688 1.2497597 -405.33701 0 10300 -405.33701 -405.33701 0.013215677 -0.021187524 0.060348477 0.00048607685 -405.33701 0 10400 -405.33701 -405.33701 -0.031340412 -0.097416399 0.075487314 -0.072092151 -405.33701 0 10442 -405.33701 -405.33701 -0.01271011 0.058054933 -0.0049934137 -0.09119185 -405.33701 0 Loop time of 6.51921 on 1 procs for 309 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 = -405.336996232 -405.337007641 -405.337007641 Force two-norm initial, final = 0.141898 0.000102764 Force max component initial, final = 0.103073 7.78222e-05 Final line search alpha, max atom move = 1 7.78222e-05 Iterations, force evaluations = 309 618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.9966 | 5.9966 | 5.9966 | 0.0 | 91.98 Neigh | 0.0084393 | 0.0084393 | 0.0084393 | 0.0 | 0.13 Comm | 0.11758 | 0.11758 | 0.11758 | 0.0 | 1.80 Output | 0.00013494 | 0.00013494 | 0.00013494 | 0.0 | 0.00 Modify | 0.00070786 | 0.00070786 | 0.00070786 | 0.0 | 0.01 Other | | 0.3958 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7397 ave 7397 max 7397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43330 ave 43330 max 43330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43330 Ave neighs/atom = 373.534 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 : 10442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10442 -405.33189 -405.33189 9.4818601 -121.38219 105.28656 44.541214 -405.33189 0 10500 -405.3319 -405.3319 -1.2811437 -1.3825837 -0.87553559 -1.5853118 -405.3319 0 10600 -405.3319 -405.3319 -0.79530788 -1.3477858 -0.16707961 -0.87105824 -405.3319 0 10700 -405.3319 -405.3319 0.26425992 0.19869304 0.28505324 0.30903349 -405.3319 0 10800 -405.3319 -405.3319 0.016520633 0.076013474 0.17615301 -0.20260458 -405.3319 0 10900 -405.3319 -405.3319 6.1214719e-05 0.00017396803 0.0001287365 -0.00011906038 -405.3319 0 11000 -405.3319 -405.3319 1.2916767e-07 2.6415845e-06 -2.9037615e-06 6.4967999e-07 -405.3319 0 11095 -405.3319 -405.3319 -5.8541672e-09 3.4705819e-09 1.4505941e-08 -3.5539024e-08 -405.3319 0 Loop time of 13.8927 on 1 procs for 653 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 = -405.331887327 -405.331899964 -405.331899964 Force two-norm initial, final = 0.142898 3.63232e-11 Force max component initial, final = 0.103588 3.03288e-11 Final line search alpha, max atom move = 1 3.03288e-11 Iterations, force evaluations = 653 1306 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.543 | 12.543 | 12.543 | 0.0 | 90.28 Neigh | 0.10218 | 0.10218 | 0.10218 | 0.0 | 0.74 Comm | 0.43909 | 0.43909 | 0.43909 | 0.0 | 3.16 Output | 0.0003252 | 0.0003252 | 0.0003252 | 0.0 | 0.00 Modify | 0.019015 | 0.019015 | 0.019015 | 0.0 | 0.14 Other | | 0.7892 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7415 ave 7415 max 7415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43330 ave 43330 max 43330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43330 Ave neighs/atom = 373.534 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 : 11095 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11095 -405.32625 -405.32625 10.514268 -121.86301 104.20106 49.20476 -405.32625 0 11100 -405.32626 -405.32626 6.0118114 29.93879 17.53237 -29.435726 -405.32626 0 11200 -405.32626 -405.32626 -0.76831779 -0.093057896 -1.3140714 -0.8978241 -405.32626 0 11300 -405.32626 -405.32626 -0.025112044 0.04271361 0.050444628 -0.16849437 -405.32626 0 11400 -405.32626 -405.32626 -0.054412968 -0.043228515 0.055226436 -0.17523683 -405.32626 0 11500 -405.32626 -405.32626 -0.00011126502 -0.013062946 0.010631999 0.0020971518 -405.32626 0 11571 -405.32626 -405.32626 2.3381294e-06 0.00041060415 -0.00047672126 7.3131491e-05 -405.32626 0 Loop time of 10.1657 on 1 procs for 476 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 = -405.326247902 -405.326261863 -405.326261863 Force two-norm initial, final = 0.143849 5.83941e-07 Force max component initial, final = 0.103999 4.06818e-07 Final line search alpha, max atom move = 1 4.06818e-07 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1349 | 9.1349 | 9.1349 | 0.0 | 89.86 Neigh | 0.034663 | 0.034663 | 0.034663 | 0.0 | 0.34 Comm | 0.20675 | 0.20675 | 0.20675 | 0.0 | 2.03 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.00 Modify | 0.021621 | 0.021621 | 0.021621 | 0.0 | 0.21 Other | | 0.7675 | | | 7.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7415 ave 7415 max 7415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 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 : 11571 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11571 -405.32012 -405.32012 11.458841 -122.0484 102.99759 53.427338 -405.32012 0 11600 -405.32013 -405.32013 2.2290892 2.2122776 0.60662787 3.8683622 -405.32013 0 11700 -405.32013 -405.32013 -1.6430561 -1.1162332 -2.9233601 -0.88957508 -405.32013 0 11800 -405.32013 -405.32013 -0.0096976865 0.016893002 0.040220648 -0.08620671 -405.32013 0 11900 -405.32013 -405.32013 -0.00018888821 -0.059165379 -0.024018601 0.082617316 -405.32013 0 12000 -405.32013 -405.32013 6.8053273e-05 0.00030479071 0.00032620527 -0.00042683617 -405.32013 0 12100 -405.32013 -405.32013 -1.0462341e-07 2.6300301e-07 -2.8158053e-07 -2.9529272e-07 -405.32013 0 12174 -405.32013 -405.32013 -2.4931539e-08 -2.3227953e-08 1.8116301e-09 -5.3378294e-08 -405.32013 0 Loop time of 12.7519 on 1 procs for 603 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 = -405.320119082 -405.32013432 -405.32013432 Force two-norm initial, final = 0.14455 5.04585e-11 Force max component initial, final = 0.104158 4.55533e-11 Final line search alpha, max atom move = 1 4.55533e-11 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.551 | 11.551 | 11.551 | 0.0 | 90.59 Neigh | 0.04757 | 0.04757 | 0.04757 | 0.0 | 0.37 Comm | 0.29531 | 0.29531 | 0.29531 | 0.0 | 2.32 Output | 0.020697 | 0.020697 | 0.020697 | 0.0 | 0.16 Modify | 0.0014043 | 0.0014043 | 0.0014043 | 0.0 | 0.01 Other | | 0.8355 | | | 6.55 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7424 ave 7424 max 7424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 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 : 12174 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12174 -405.31354 -405.31354 12.327909 -122.00154 101.68625 57.299018 -405.31354 0 12200 -405.31356 -405.31356 0.90709918 3.118196 1.5676705 -1.964569 -405.31356 0 12300 -405.31356 -405.31356 0.40650916 0.079289825 0.89078868 0.24944898 -405.31356 0 12400 -405.31356 -405.31356 0.20234729 0.24400301 0.12211512 0.24092374 -405.31356 0 12500 -405.31356 -405.31356 0.15330248 0.25252882 -0.061747528 0.26912615 -405.31356 0 12600 -405.31356 -405.31356 -0.00052904044 -0.0015616132 -8.0562783e-06 -1.7451878e-05 -405.31356 0 12700 -405.31356 -405.31356 -2.6651073e-06 -3.9181894e-06 -3.7021397e-06 -3.7499283e-07 -405.31356 0 12800 -405.31356 -405.31356 2.7091145e-09 6.8810197e-09 2.3182261e-09 -1.0719021e-09 -405.31356 0 12828 -405.31356 -405.31356 1.4848709e-08 8.8637706e-09 1.6118813e-08 1.9563545e-08 -405.31356 0 Loop time of 13.9733 on 1 procs for 654 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 = -405.313541975 -405.313558453 -405.313558453 Force two-norm initial, final = 0.145044 2.48501e-11 Force max component initial, final = 0.104119 1.66957e-11 Final line search alpha, max atom move = 1 1.66957e-11 Iterations, force evaluations = 654 1308 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.536 | 12.536 | 12.536 | 0.0 | 89.71 Neigh | 0.12209 | 0.12209 | 0.12209 | 0.0 | 0.87 Comm | 0.37427 | 0.37427 | 0.37427 | 0.0 | 2.68 Output | 0.00032401 | 0.00032401 | 0.00032401 | 0.0 | 0.00 Modify | 0.0015283 | 0.0015283 | 0.0015283 | 0.0 | 0.01 Other | | 0.9393 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7424 ave 7424 max 7424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 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 : 12828 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12828 -405.30656 -405.30656 13.121327 -121.72502 100.26893 60.820071 -405.30656 0 12900 -405.30657 -405.30657 2.4282784 1.6793306 0.86250685 4.7429979 -405.30657 0 13000 -405.30658 -405.30658 -0.10312928 0.73546146 -0.03031534 -1.014534 -405.30658 0 13100 -405.30658 -405.30658 -0.074512597 -0.028718108 -0.12049111 -0.074328569 -405.30658 0 13200 -405.30658 -405.30658 -0.0020336104 -0.0024514282 -0.0028176442 -0.0008317588 -405.30658 0 13300 -405.30658 -405.30658 -0.00023273477 -0.00017651353 -0.00029669039 -0.00022500038 -405.30658 0 13400 -405.30658 -405.30658 -5.4339401e-08 -2.4194805e-07 -3.0364072e-08 1.0929392e-07 -405.30658 0 13406 -405.30658 -405.30658 -1.7288452e-08 -7.2764013e-08 -2.4781515e-08 4.5680171e-08 -405.30658 0 Loop time of 12.3444 on 1 procs for 578 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 = -405.306557702 -405.306575357 -405.306575357 Force two-norm initial, final = 0.145317 8.90731e-11 Force max component initial, final = 0.103884 6.21036e-11 Final line search alpha, max atom move = 1 6.21036e-11 Iterations, force evaluations = 578 1156 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.945 | 10.945 | 10.945 | 0.0 | 88.67 Neigh | 0.10159 | 0.10159 | 0.10159 | 0.0 | 0.82 Comm | 0.34535 | 0.34535 | 0.34535 | 0.0 | 2.80 Output | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.00 Modify | 0.021917 | 0.021917 | 0.021917 | 0.0 | 0.18 Other | | 0.9299 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7424 ave 7424 max 7424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43338 ave 43338 max 43338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43338 Ave neighs/atom = 373.603 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 : 13406 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13406 -405.29921 -405.29921 13.839206 -121.22357 98.749555 63.991631 -405.29921 0 13500 -405.29923 -405.29923 -0.90826859 -3.2009146 1.3660676 -0.88995877 -405.29923 0 13600 -405.29923 -405.29923 -0.082598326 0.24908946 -0.33866977 -0.15821467 -405.29923 0 13700 -405.29923 -405.29923 -0.024822373 0.064125752 -0.15018019 0.011587319 -405.29923 0 13800 -405.29923 -405.29923 -0.0031431101 -0.0032957459 -0.003008074 -0.0031255105 -405.29923 0 13900 -405.29923 -405.29923 4.7171821e-06 6.8258009e-06 2.6313558e-06 4.6943897e-06 -405.29923 0 14000 -405.29923 -405.29923 -2.9821103e-09 -4.9169556e-09 6.3511346e-09 -1.038051e-08 -405.29923 0 14100 -405.29923 -405.29923 1.7697827e-09 -1.1747532e-09 -9.5017608e-10 7.4342774e-09 -405.29923 0 14200 -405.29923 -405.29923 -1.0055187e-08 1.2083422e-09 -1.8042451e-08 -1.3331453e-08 -405.29923 0 14254 -405.29923 -405.29923 -1.1097517e-09 -1.1232374e-09 -7.8736791e-10 -1.4186497e-09 -405.29923 0 Loop time of 17.9662 on 1 procs for 848 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 = -405.299207208 -405.299225956 -405.299225956 Force two-norm initial, final = 0.145356 2.42372e-12 Force max component initial, final = 0.103457 1.21071e-12 Final line search alpha, max atom move = 1 1.21071e-12 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.382 | 16.382 | 16.382 | 0.0 | 91.18 Neigh | 0.11337 | 0.11337 | 0.11337 | 0.0 | 0.63 Comm | 0.53159 | 0.53159 | 0.53159 | 0.0 | 2.96 Output | 0.00039101 | 0.00039101 | 0.00039101 | 0.0 | 0.00 Modify | 0.0020711 | 0.0020711 | 0.0020711 | 0.0 | 0.01 Other | | 0.9369 | | | 5.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7424 ave 7424 max 7424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 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 : 14254 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14254 -405.29153 -405.29153 14.481912 -120.50197 97.131715 66.815991 -405.29153 0 14300 -405.29155 -405.29155 0.45208164 -5.3507264 -2.1047078 8.8116792 -405.29155 0 14400 -405.29155 -405.29155 -0.58914057 2.3566502 -2.037587 -2.0864849 -405.29155 0 14500 -405.29155 -405.29155 -0.10958028 -0.24383347 -0.16131523 0.076407864 -405.29155 0 14600 -405.29155 -405.29155 -0.022545214 0.012139354 -0.021630241 -0.058144754 -405.29155 0 14633 -405.29155 -405.29155 -0.03600075 0.015097965 -0.10245993 -0.020640283 -405.29155 0 Loop time of 8.08338 on 1 procs for 379 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 = -405.291531125 -405.291550862 -405.291550862 Force two-norm initial, final = 0.145153 9.04114e-05 Force max component initial, final = 0.102842 8.74404e-05 Final line search alpha, max atom move = 1 8.74404e-05 Iterations, force evaluations = 379 758 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2195 | 7.2195 | 7.2195 | 0.0 | 89.31 Neigh | 0.070851 | 0.070851 | 0.070851 | 0.0 | 0.88 Comm | 0.23086 | 0.23086 | 0.23086 | 0.0 | 2.86 Output | 0.00019526 | 0.00019526 | 0.00019526 | 0.0 | 0.00 Modify | 0.00091195 | 0.00091195 | 0.00091195 | 0.0 | 0.01 Other | | 0.5611 | | | 6.94 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7424 ave 7424 max 7424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 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 : 14633 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14633 -405.28357 -405.28357 15.014029 -119.55025 95.316588 69.275744 -405.28357 0 14700 -405.28359 -405.28359 3.3960432 3.3989965 1.1282497 5.6608834 -405.28359 0 14800 -405.28359 -405.28359 0.8596296 0.74946608 2.1020205 -0.27259775 -405.28359 0 14900 -405.28359 -405.28359 0.041809997 -0.012898309 0.12711167 0.011216626 -405.28359 0 15000 -405.28359 -405.28359 0.00029195568 0.0008136508 0.0020693628 -0.0020071465 -405.28359 0 15100 -405.28359 -405.28359 -3.9447315e-07 8.4742246e-05 9.1599145e-06 -9.508558e-05 -405.28359 0 15200 -405.28359 -405.28359 7.5681462e-08 -3.2586768e-07 4.4176778e-07 1.1114429e-07 -405.28359 0 15268 -405.28359 -405.28359 2.3101032e-08 -2.4266246e-08 2.9491932e-08 6.407741e-08 -405.28359 0 Loop time of 13.5321 on 1 procs for 635 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 = -405.283569654 -405.283590254 -405.283590254 Force two-norm initial, final = 0.144636 6.47263e-11 Force max component initial, final = 0.102031 5.46864e-11 Final line search alpha, max atom move = 1 5.46864e-11 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.026 | 12.026 | 12.026 | 0.0 | 88.87 Neigh | 0.06756 | 0.06756 | 0.06756 | 0.0 | 0.50 Comm | 0.47947 | 0.47947 | 0.47947 | 0.0 | 3.54 Output | 0.00026822 | 0.00026822 | 0.00026822 | 0.0 | 0.00 Modify | 0.0014691 | 0.0014691 | 0.0014691 | 0.0 | 0.01 Other | | 0.9575 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 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 : 15268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 15268 -405.27536 -405.27536 15.544427 -118.41937 93.61541 71.437242 -405.27536 0 15300 -405.27538 -405.27538 -5.9682822 -12.671052 -15.531213 10.297419 -405.27538 0 15400 -405.27538 -405.27538 -0.30894328 -1.067628 -0.41531791 0.55611606 -405.27538 0 15500 -405.27538 -405.27538 -0.15606548 -0.086184508 -0.11571664 -0.26629529 -405.27538 0 15600 -405.27538 -405.27538 0.022672893 0.056797699 0.0028458147 0.0083751666 -405.27538 0 15700 -405.27538 -405.27538 -1.4113806e-05 -1.5828728e-05 0.00026009553 -0.00028660822 -405.27538 0 15800 -405.27538 -405.27538 6.7187838e-07 6.3350061e-07 6.3064535e-07 7.5148918e-07 -405.27538 0 15900 -405.27538 -405.27538 -1.180624e-09 -7.7856136e-09 -8.9533225e-09 1.3197064e-08 -405.27538 0 16000 -405.27538 -405.27538 -8.3733041e-10 3.2910739e-10 -4.9330292e-09 2.0919306e-09 -405.27538 0 16009 -405.27538 -405.27538 3.9857774e-09 1.0626288e-08 -4.059434e-09 5.3904784e-09 -405.27538 0 Loop time of 15.7272 on 1 procs for 741 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 = -405.275362405 -405.275383753 -405.275383753 Force two-norm initial, final = 0.143997 1.09546e-11 Force max component initial, final = 0.101067 9.06982e-12 Final line search alpha, max atom move = 1 9.06982e-12 Iterations, force evaluations = 741 1482 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.154 | 14.154 | 14.154 | 0.0 | 90.00 Neigh | 0.049396 | 0.049396 | 0.049396 | 0.0 | 0.31 Comm | 0.45719 | 0.45719 | 0.45719 | 0.0 | 2.91 Output | 0.020741 | 0.020741 | 0.020741 | 0.0 | 0.13 Modify | 0.0017493 | 0.0017493 | 0.0017493 | 0.0 | 0.01 Other | | 1.044 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 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 : 16009 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16009 -405.26695 -405.26695 15.96607 -117.06972 91.724479 73.243452 -405.26695 0 16100 -405.26697 -405.26697 -0.4123671 -0.53692298 -2.47199 1.7718117 -405.26697 0 16200 -405.26697 -405.26697 0.065239286 -0.20679812 -0.084909014 0.48742499 -405.26697 0 16300 -405.26697 -405.26697 0.068723685 0.091966794 0.010503669 0.10370059 -405.26697 0 Loop time of 6.26224 on 1 procs for 291 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 = -405.266948374 -405.266970321 -405.266970321 Force two-norm initial, final = 0.143037 0.000125959 Force max component initial, final = 0.0999159 8.85044e-05 Final line search alpha, max atom move = 1 8.85044e-05 Iterations, force evaluations = 291 582 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4518 | 5.4518 | 5.4518 | 0.0 | 87.06 Neigh | 0.13169 | 0.13169 | 0.13169 | 0.0 | 2.10 Comm | 0.10604 | 0.10604 | 0.10604 | 0.0 | 1.69 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.00 Modify | 0.00065637 | 0.00065637 | 0.00065637 | 0.0 | 0.01 Other | | 0.5719 | | | 9.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7423 ave 7423 max 7423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 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 : 16300 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16300 -405.25837 -405.25837 16.384897 -115.43057 89.760625 74.824636 -405.25837 0 16400 -405.25839 -405.25839 1.2039581 -1.355773 1.8916952 3.0759521 -405.25839 0 16500 -405.25839 -405.25839 -1.2206987 -0.93310564 -1.4600857 -1.2689049 -405.25839 0 16600 -405.25839 -405.25839 0.035480557 -0.16714943 -0.15110778 0.42469888 -405.25839 0 16700 -405.25839 -405.25839 -0.0014206598 0.00016369096 2.1622626e-05 -0.004447293 -405.25839 0 16800 -405.25839 -405.25839 -1.5002266e-05 -1.8757446e-05 -1.8871023e-05 -7.3783279e-06 -405.25839 0 16806 -405.25839 -405.25839 -3.6319635e-06 3.5957753e-05 -3.4900936e-05 -1.1952707e-05 -405.25839 0 Loop time of 10.8603 on 1 procs for 506 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 = -405.258365766 -405.258388166 -405.258388166 Force two-norm initial, final = 0.141809 4.43047e-08 Force max component initial, final = 0.098518 3.06916e-08 Final line search alpha, max atom move = 1 3.06916e-08 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8071 | 9.8071 | 9.8071 | 0.0 | 90.30 Neigh | 0.040373 | 0.040373 | 0.040373 | 0.0 | 0.37 Comm | 0.20013 | 0.20013 | 0.20013 | 0.0 | 1.84 Output | 0.00025272 | 0.00025272 | 0.00025272 | 0.0 | 0.00 Modify | 0.0012376 | 0.0012376 | 0.0012376 | 0.0 | 0.01 Other | | 0.8113 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7423 ave 7423 max 7423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43378 ave 43378 max 43378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43378 Ave neighs/atom = 373.948 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 : 16806 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 16806 -405.24965 -405.24965 16.596113 -113.78401 87.696057 75.876296 -405.24965 0 16900 -405.24967 -405.24967 -3.10096 -2.8043872 -4.988121 -1.5103719 -405.24967 0 17000 -405.24967 -405.24967 -0.032496023 -0.48442505 -0.090274024 0.47721101 -405.24967 0 17100 -405.24967 -405.24967 0.064570539 -0.16111793 0.071060575 0.28376898 -405.24967 0 17200 -405.24967 -405.24967 -0.015033667 -0.022919987 -0.0498441 0.027663086 -405.24967 0 17272 -405.24967 -405.24967 -0.0016652683 0.0023741277 -0.0017470432 -0.0056228893 -405.24967 0 Loop time of 9.94154 on 1 procs for 466 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 = -405.249651948 -405.249674653 -405.249674653 Force two-norm initial, final = 0.140348 5.56532e-06 Force max component initial, final = 0.0971139 4.79903e-06 Final line search alpha, max atom move = 1 4.79903e-06 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9408 | 8.9408 | 8.9408 | 0.0 | 89.93 Neigh | 0.064203 | 0.064203 | 0.064203 | 0.0 | 0.65 Comm | 0.4065 | 0.4065 | 0.4065 | 0.0 | 4.09 Output | 0.00021863 | 0.00021863 | 0.00021863 | 0.0 | 0.00 Modify | 0.0012636 | 0.0012636 | 0.0012636 | 0.0 | 0.01 Other | | 0.5286 | | | 5.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7423 ave 7423 max 7423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43410 ave 43410 max 43410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43410 Ave neighs/atom = 374.224 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 : 17272 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17272 -405.24084 -405.24084 16.805734 -111.8584 85.564489 76.711114 -405.24084 0 17300 -405.24086 -405.24086 5.7260843 20.270057 1.9391025 -5.0309067 -405.24086 0 17400 -405.24087 -405.24087 0.46497749 0.27797465 2.8888071 -1.7718493 -405.24087 0 17500 -405.24087 -405.24087 -0.014496398 -0.029584504 -0.15636143 0.14245674 -405.24087 0 17600 -405.24087 -405.24087 0.027042107 0.017350384 0.050048559 0.013727378 -405.24087 0 17700 -405.24087 -405.24087 -0.00066073675 -5.7933428e-05 -0.0011707591 -0.00075351778 -405.24087 0 17797 -405.24087 -405.24087 -2.2874657e-07 -8.000739e-08 -4.8072819e-07 -1.2550414e-07 -405.24087 0 Loop time of 11.2422 on 1 procs for 525 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 = -405.240843376 -405.240866231 -405.240866231 Force two-norm initial, final = 0.138617 4.71392e-10 Force max component initial, final = 0.0954716 4.10291e-10 Final line search alpha, max atom move = 1 4.10291e-10 Iterations, force evaluations = 525 1050 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.231 | 10.231 | 10.231 | 0.0 | 91.01 Neigh | 0.07464 | 0.07464 | 0.07464 | 0.0 | 0.66 Comm | 0.24931 | 0.24931 | 0.24931 | 0.0 | 2.22 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.00 Modify | 0.0012357 | 0.0012357 | 0.0012357 | 0.0 | 0.01 Other | | 0.6857 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7432 ave 7432 max 7432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43394 ave 43394 max 43394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43394 Ave neighs/atom = 374.086 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 : 17797 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 17797 -405.23198 -405.23198 16.95168 -109.75929 83.364304 77.250027 -405.23198 0 17800 -405.23198 -405.23198 -9.344825 -26.053311 -36.865819 34.884654 -405.23198 0 17900 -405.232 -405.232 0.97594435 3.354987 -1.9984303 1.5712763 -405.232 0 18000 -405.232 -405.232 -0.049602591 -0.079739648 -0.039298318 -0.029769808 -405.232 0 18100 -405.232 -405.232 -0.10925755 -0.073426727 -0.2593322 0.0049862692 -405.232 0 18200 -405.232 -405.232 -0.042717908 -0.061599378 0.016694981 -0.083249327 -405.232 0 18300 -405.232 -405.232 0.0047013766 -0.0030936064 0.0043527608 0.012844975 -405.232 0 18352 -405.232 -405.232 -0.00037257664 5.3612357e-05 -0.0099114667 0.0087401245 -405.232 0 Loop time of 11.9103 on 1 procs for 555 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 = -405.231975512 -405.23199837 -405.23199837 Force two-norm initial, final = 0.136645 1.56259e-05 Force max component initial, final = 0.0936811 8.45933e-06 Final line search alpha, max atom move = 1 8.45933e-06 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.634 | 10.634 | 10.634 | 0.0 | 89.28 Neigh | 0.15933 | 0.15933 | 0.15933 | 0.0 | 1.34 Comm | 0.25018 | 0.25018 | 0.25018 | 0.0 | 2.10 Output | 0.00028706 | 0.00028706 | 0.00028706 | 0.0 | 0.00 Modify | 0.0013206 | 0.0013206 | 0.0013206 | 0.0 | 0.01 Other | | 0.8653 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7432 ave 7432 max 7432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43410 ave 43410 max 43410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43410 Ave neighs/atom = 374.224 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 : 18352 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18352 -405.22308 -405.22308 17.030366 -107.48632 81.084166 77.493255 -405.22308 0 18400 -405.2231 -405.2231 -0.26960967 -5.3260117 1.7928737 2.7243089 -405.2231 0 18500 -405.22311 -405.22311 -1.7029337 -2.6017483 -1.0298336 -1.4772192 -405.22311 0 18600 -405.22311 -405.22311 -0.3719847 -0.19881603 -0.25693004 -0.66020802 -405.22311 0 18700 -405.22311 -405.22311 -0.012319209 -0.0095220989 0.0054595598 -0.032895089 -405.22311 0 18800 -405.22311 -405.22311 -0.00030317865 -0.00029138017 -0.00029339655 -0.00032475922 -405.22311 0 18856 -405.22311 -405.22311 9.1046114e-09 2.3034107e-07 -1.9292988e-07 -1.0097352e-08 -405.22311 0 Loop time of 10.8781 on 1 procs for 504 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 = -405.223082777 -405.223105498 -405.223105498 Force two-norm initial, final = 0.13442 9.70903e-10 Force max component initial, final = 0.0917423 1.96615e-10 Final line search alpha, max atom move = 1 1.96615e-10 Iterations, force evaluations = 504 1008 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8397 | 9.8397 | 9.8397 | 0.0 | 90.45 Neigh | 0.095505 | 0.095505 | 0.095505 | 0.0 | 0.88 Comm | 0.24115 | 0.24115 | 0.24115 | 0.0 | 2.22 Output | 0.00023723 | 0.00023723 | 0.00023723 | 0.0 | 0.00 Modify | 0.0012157 | 0.0012157 | 0.0012157 | 0.0 | 0.01 Other | | 0.7003 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7432 ave 7432 max 7432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43410 ave 43410 max 43410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43410 Ave neighs/atom = 374.224 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 : 18856 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 18856 -405.2142 -405.2142 17.046404 -105.04848 78.758952 77.428736 -405.2142 0 18900 -405.21422 -405.21422 -2.3467695 -6.5504287 0.16881423 -0.65869402 -405.21422 0 19000 -405.21422 -405.21422 0.52952517 0.22638293 1.6115328 -0.24934021 -405.21422 0 19100 -405.21422 -405.21422 -0.44998057 -0.49914267 -0.25968277 -0.59111625 -405.21422 0 19200 -405.21422 -405.21422 -0.0069687562 -0.013618818 -0.00096538959 -0.0063220606 -405.21422 0 19300 -405.21422 -405.21422 -0.043875051 -0.044960794 -0.030611337 -0.056053023 -405.21422 0 19400 -405.21422 -405.21422 0.0006875532 0.0097971257 -0.0034033124 -0.0043311537 -405.21422 0 19416 -405.21422 -405.21422 0.0036447984 0.0037919463 0.0026999597 0.0044424893 -405.21422 0 Loop time of 12.0416 on 1 procs for 560 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 = -405.214198533 -405.214220957 -405.214220957 Force two-norm initial, final = 0.131955 6.96702e-06 Force max component initial, final = 0.0896626 3.79177e-06 Final line search alpha, max atom move = 1 3.79177e-06 Iterations, force evaluations = 560 1120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.753 | 10.753 | 10.753 | 0.0 | 89.30 Neigh | 0.1511 | 0.1511 | 0.1511 | 0.0 | 1.25 Comm | 0.33624 | 0.33624 | 0.33624 | 0.0 | 2.79 Output | 0.00028539 | 0.00028539 | 0.00028539 | 0.0 | 0.00 Modify | 0.0013628 | 0.0013628 | 0.0013628 | 0.0 | 0.01 Other | | 0.7995 | | | 6.64 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7422 ave 7422 max 7422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43410 ave 43410 max 43410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43410 Ave neighs/atom = 374.224 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 : 19416 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 19416 -405.20535 -405.20535 17.004336 -102.44894 76.365486 77.096464 -405.20535 0 19500 -405.20538 -405.20538 0.42725056 0.4791657 2.2118197 -1.4092337 -405.20538 0 19600 -405.20538 -405.20538 -0.12157068 0.083004631 0.10831341 -0.55603009 -405.20538 0 19700 -405.20538 -405.20538 0.038401032 0.095821889 0.00017728693 0.01920392 -405.20538 0 19800 -405.20538 -405.20538 -0.016621617 0.0072144722 -0.025768226 -0.031311098 -405.20538 0 19900 -405.20538 -405.20538 0.0011624576 0.0019373219 0.0017768874 -0.00022683662 -405.20538 0 20000 -405.20538 -405.20538 -4.9186216e-09 -1.1270317e-08 3.7892128e-09 -7.2747605e-09 -405.20538 0 20100 -405.20538 -405.20538 -3.6752371e-09 -1.7143042e-08 3.0583723e-08 -2.4466393e-08 -405.20538 0 20117 -405.20538 -405.20538 3.4898413e-09 3.3876192e-09 5.3697674e-09 1.7121371e-09 -405.20538 0 Loop time of 14.8834 on 1 procs for 701 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 = -405.205354955 -405.20537696 -405.20537696 Force two-norm initial, final = 0.129254 7.65377e-12 Force max component initial, final = 0.0874449 4.58323e-12 Final line search alpha, max atom move = 1 4.58323e-12 Iterations, force evaluations = 701 1402 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.585 | 13.585 | 13.585 | 0.0 | 91.28 Neigh | 0.071391 | 0.071391 | 0.071391 | 0.0 | 0.48 Comm | 0.26292 | 0.26292 | 0.26292 | 0.0 | 1.77 Output | 0.0003655 | 0.0003655 | 0.0003655 | 0.0 | 0.00 Modify | 0.0016549 | 0.0016549 | 0.0016549 | 0.0 | 0.01 Other | | 0.9617 | | | 6.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7422 ave 7422 max 7422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43410 ave 43410 max 43410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43410 Ave neighs/atom = 374.224 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 20117 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20117 -405.19658 -405.19658 16.895607 -99.705724 73.908883 76.483663 -405.19658 0 20200 -405.1966 -405.1966 3.5069977 4.0525023 2.731435 3.7370556 -405.1966 0 20300 -405.1966 -405.1966 -1.7438037 -1.5534193 -1.7951651 -1.8828267 -405.1966 0 20400 -405.1966 -405.1966 0.067416909 0.017877451 0.12554735 0.058825929 -405.1966 0 20500 -405.1966 -405.1966 0.00083542108 -0.0018059916 -0.044158923 0.048471178 -405.1966 0 20600 -405.1966 -405.1966 -0.013866023 -0.031557563 -0.0088557828 -0.0011847243 -405.1966 0 20666 -405.1966 -405.1966 -0.00020325057 0.00055608113 -0.0010287367 -0.00013709614 -405.1966 0 Loop time of 11.7341 on 1 procs for 549 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 = -405.196583108 -405.19660456 -405.19660456 Force two-norm initial, final = 0.126321 1.0908e-06 Force max component initial, final = 0.0851045 8.78065e-07 Final line search alpha, max atom move = 1 8.78065e-07 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.606 | 10.606 | 10.606 | 0.0 | 90.38 Neigh | 0.067096 | 0.067096 | 0.067096 | 0.0 | 0.57 Comm | 0.34394 | 0.34394 | 0.34394 | 0.0 | 2.93 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.00 Modify | 0.021659 | 0.021659 | 0.021659 | 0.0 | 0.18 Other | | 0.6955 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7431 ave 7431 max 7431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43410 ave 43410 max 43410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43410 Ave neighs/atom = 374.224 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 : 20666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 20666 -405.18791 -405.18791 16.733078 -96.813806 71.399709 75.61333 -405.18791 0 20700 -405.18793 -405.18793 -1.8662831 -6.5919195 1.7604775 -0.76740745 -405.18793 0 20800 -405.18793 -405.18793 1.1944942 2.5269945 0.99863361 0.057854556 -405.18793 0 20900 -405.18793 -405.18793 0.30249507 1.5800113 0.063557925 -0.73608404 -405.18793 0 21000 -405.18793 -405.18793 -0.26273732 -0.53367346 -0.035839983 -0.21869853 -405.18793 0 21100 -405.18793 -405.18793 -0.052369832 -0.16036196 -0.055509735 0.0587622 -405.18793 0 21120 -405.18793 -405.18793 -0.099771038 -0.12533251 -0.077469284 -0.096511325 -405.18793 0 Loop time of 9.75109 on 1 procs for 454 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 = -405.187912831 -405.187933616 -405.187933616 Force two-norm initial, final = 0.123165 0.000152381 Force max component initial, final = 0.0826371 0.000106986 Final line search alpha, max atom move = 1 0.000106986 Iterations, force evaluations = 454 908 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7252 | 8.7252 | 8.7252 | 0.0 | 89.48 Neigh | 0.049222 | 0.049222 | 0.049222 | 0.0 | 0.50 Comm | 0.17279 | 0.17279 | 0.17279 | 0.0 | 1.77 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.00 Modify | 0.0010686 | 0.0010686 | 0.0010686 | 0.0 | 0.01 Other | | 0.8026 | | | 8.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7431 ave 7431 max 7431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43410 ave 43410 max 43410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43410 Ave neighs/atom = 374.224 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 : 21120 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21120 -405.17937 -405.17937 16.416115 -93.910765 68.7642 74.39491 -405.17937 0 21200 -405.17939 -405.17939 5.1036595 5.5964551 5.2423042 4.4722194 -405.17939 0 21300 -405.17939 -405.17939 0.013294945 0.2993536 0.80500928 -1.064478 -405.17939 0 21400 -405.17939 -405.17939 -0.39024003 -0.39415168 -0.58817971 -0.18838871 -405.17939 0 21500 -405.17939 -405.17939 0.033487597 0.0094206873 -0.0052682968 0.0963104 -405.17939 0 21600 -405.17939 -405.17939 0.016397504 0.017457727 0.036281747 -0.004546963 -405.17939 0 21700 -405.17939 -405.17939 -0.0073639035 -0.014565029 0.024776257 -0.032302938 -405.17939 0 21800 -405.17939 -405.17939 -0.0026254967 -0.0017983824 -0.0023910749 -0.0036870327 -405.17939 0 21900 -405.17939 -405.17939 3.3480274e-07 3.2560084e-07 3.6303675e-07 3.1577064e-07 -405.17939 0 21948 -405.17939 -405.17939 7.0837756e-07 5.357433e-07 -7.9710822e-07 2.3864976e-06 -405.17939 0 Loop time of 17.6319 on 1 procs for 828 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 = -405.179372761 -405.179393328 -405.179393328 Force two-norm initial, final = 0.119791 2.20464e-09 Force max component initial, final = 0.0801602 2.03703e-09 Final line search alpha, max atom move = 1 2.03703e-09 Iterations, force evaluations = 828 1656 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.048 | 16.048 | 16.048 | 0.0 | 91.02 Neigh | 0.10904 | 0.10904 | 0.10904 | 0.0 | 0.62 Comm | 0.37553 | 0.37553 | 0.37553 | 0.0 | 2.13 Output | 0.00039744 | 0.00039744 | 0.00039744 | 0.0 | 0.00 Modify | 0.0019605 | 0.0019605 | 0.0019605 | 0.0 | 0.01 Other | | 1.097 | | | 6.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7431 ave 7431 max 7431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43418 ave 43418 max 43418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43418 Ave neighs/atom = 374.293 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 : 21948 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 21948 -405.17099 -405.17099 16.245029 -90.622386 66.232271 73.125202 -405.17099 0 22000 -405.17101 -405.17101 -0.80907104 1.7091334 -1.631395 -2.5049515 -405.17101 0 22100 -405.17101 -405.17101 -0.21030407 -0.46654742 0.32381037 -0.48817516 -405.17101 0 22200 -405.17101 -405.17101 -0.0019871062 0.04786389 -0.045144139 -0.0086810696 -405.17101 0 22300 -405.17101 -405.17101 0.010994628 0.0045217988 0.018156143 0.010305942 -405.17101 0 22394 -405.17101 -405.17101 1.3443718e-07 5.634858e-07 5.8163995e-07 -7.4181422e-07 -405.17101 0 Loop time of 9.47116 on 1 procs for 446 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 = -405.170991162 -405.171010304 -405.171010304 Force two-norm initial, final = 0.116214 3.57322e-09 Force max component initial, final = 0.0773546 8.81872e-10 Final line search alpha, max atom move = 1 8.81872e-10 Iterations, force evaluations = 446 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5888 | 8.5888 | 8.5888 | 0.0 | 90.68 Neigh | 0.026354 | 0.026354 | 0.026354 | 0.0 | 0.28 Comm | 0.34115 | 0.34115 | 0.34115 | 0.0 | 3.60 Output | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 0.00 Modify | 0.0016439 | 0.0016439 | 0.0016439 | 0.0 | 0.02 Other | | 0.5131 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7421 ave 7421 max 7421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43422 ave 43422 max 43422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43422 Ave neighs/atom = 374.328 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 : 22394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 22394 -405.16279 -405.16279 15.92413 -87.338316 63.580781 71.529925 -405.16279 0 22400 -405.16281 -405.16281 -6.132463 -5.4265206 -1.0699864 -11.900882 -405.16281 0 22500 -405.16281 -405.16281 -1.2582724 2.3311731 -4.459197 -1.6467934 -405.16281 0 22600 -405.16281 -405.16281 -1.1236052 -1.0213618 -0.49963449 -1.8498194 -405.16281 0 22700 -405.16281 -405.16281 -0.028155753 -0.02332141 0.055507657 -0.11665351 -405.16281 0 22800 -405.16281 -405.16281 -0.02373232 -0.058909094 -0.031387388 0.019099521 -405.16281 0 22900 -405.16281 -405.16281 0.0011626873 0.0012131243 0.00023779729 0.0020371402 -405.16281 0 23000 -405.16281 -405.16281 -4.5929092e-06 0.00019684456 -5.8789114e-05 -0.00015183417 -405.16281 0 23100 -405.16281 -405.16281 -3.5882768e-05 -3.6593275e-05 -3.6242638e-05 -3.481239e-05 -405.16281 0 23163 -405.16281 -405.16281 2.5605614e-07 2.5576646e-07 3.3704565e-07 1.7535632e-07 -405.16281 0 Loop time of 16.4385 on 1 procs for 769 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 = -405.162792806 -405.162810997 -405.162810997 Force two-norm initial, final = 0.112437 4.37365e-10 Force max component initial, final = 0.0745523 2.87698e-10 Final line search alpha, max atom move = 1 2.87698e-10 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.144 | 15.144 | 15.144 | 0.0 | 92.12 Neigh | 0.064172 | 0.064172 | 0.064172 | 0.0 | 0.39 Comm | 0.36992 | 0.36992 | 0.36992 | 0.0 | 2.25 Output | 0.00038195 | 0.00038195 | 0.00038195 | 0.0 | 0.00 Modify | 0.0021663 | 0.0021663 | 0.0021663 | 0.0 | 0.01 Other | | 0.8581 | | | 5.22 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7421 ave 7421 max 7421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43422 ave 43422 max 43422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43422 Ave neighs/atom = 374.328 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 : 23163 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23163 -405.1548 -405.1548 15.554888 -83.936562 60.887588 69.713637 -405.1548 0 23200 -405.15482 -405.15482 -5.9080867 -8.2966608 -6.7015162 -2.726083 -405.15482 0 23300 -405.15482 -405.15482 0.035230532 0.31482195 -0.99352035 0.78439 -405.15482 0 23400 -405.15482 -405.15482 -0.012412692 -0.48361926 0.4430363 0.0033448836 -405.15482 0 23500 -405.15482 -405.15482 0.016720582 -0.083105368 0.077126382 0.056140731 -405.15482 0 23600 -405.15482 -405.15482 -0.00064178189 -7.686632e-05 -0.0012831088 -0.00056537058 -405.15482 0 23700 -405.15482 -405.15482 -5.5950535e-07 -6.2359588e-07 -4.6414428e-07 -5.9077589e-07 -405.15482 0 23800 -405.15482 -405.15482 5.3230836e-09 -3.650378e-10 5.9809358e-09 1.0353353e-08 -405.15482 0 23802 -405.15482 -405.15482 2.1508829e-08 4.4384465e-08 2.356504e-08 -3.423016e-09 -405.15482 0 Loop time of 13.5988 on 1 procs for 639 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 = -405.154803182 -405.154820351 -405.154820351 Force two-norm initial, final = 0.108468 4.32691e-11 Force max component initial, final = 0.0716494 3.78892e-11 Final line search alpha, max atom move = 1 3.78892e-11 Iterations, force evaluations = 639 1278 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.321 | 12.321 | 12.321 | 0.0 | 90.60 Neigh | 0.071621 | 0.071621 | 0.071621 | 0.0 | 0.53 Comm | 0.44296 | 0.44296 | 0.44296 | 0.0 | 3.26 Output | 0.00032878 | 0.00032878 | 0.00032878 | 0.0 | 0.00 Modify | 0.017809 | 0.017809 | 0.017809 | 0.0 | 0.13 Other | | 0.7449 | | | 5.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43422 ave 43422 max 43422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43422 Ave neighs/atom = 374.328 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 : 23802 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 23802 -405.14705 -405.14705 15.139601 -80.423616 58.155568 67.686849 -405.14705 0 23900 -405.14706 -405.14706 -3.8131655 -4.9187512 -3.9753708 -2.5453745 -405.14706 0 24000 -405.14706 -405.14706 -0.28450105 -0.80288798 -0.34401297 0.29339781 -405.14706 0 24100 -405.14706 -405.14706 0.26616383 0.31107256 0.38767016 0.09974876 -405.14706 0 24200 -405.14706 -405.14706 -0.030004972 -0.030251886 -0.018751787 -0.041011242 -405.14706 0 24300 -405.14706 -405.14706 -0.025339785 -0.027935022 -0.036537246 -0.011547088 -405.14706 0 24400 -405.14706 -405.14706 -0.011990234 -0.010509841 -0.012690175 -0.012770686 -405.14706 0 24500 -405.14706 -405.14706 -0.0027984766 -0.0015295193 -0.0017025246 -0.0051633859 -405.14706 0 24523 -405.14706 -405.14706 -7.9640212e-06 0.00025836463 0.00035806349 -0.00064032018 -405.14706 0 Loop time of 14.9803 on 1 procs for 721 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 = -405.147045971 -405.147062061 -405.147062061 Force two-norm initial, final = 0.104317 1.04909e-06 Force max component initial, final = 0.0686515 5.46586e-07 Final line search alpha, max atom move = 1 5.46586e-07 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.443 | 13.443 | 13.443 | 0.0 | 89.73 Neigh | 0.056717 | 0.056717 | 0.056717 | 0.0 | 0.38 Comm | 0.35746 | 0.35746 | 0.35746 | 0.0 | 2.39 Output | 0.00034237 | 0.00034237 | 0.00034237 | 0.0 | 0.00 Modify | 0.0017066 | 0.0017066 | 0.0017066 | 0.0 | 0.01 Other | | 1.122 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43422 ave 43422 max 43422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43422 Ave neighs/atom = 374.328 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 : 24523 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 24523 -405.13954 -405.13954 14.680578 -76.805625 55.387849 65.459511 -405.13954 0 24600 -405.13956 -405.13956 -0.47001657 -1.4693548 1.9912694 -1.9319643 -405.13956 0 24700 -405.13956 -405.13956 0.24789712 0.88689981 0.87040788 -1.0136163 -405.13956 0 24800 -405.13956 -405.13956 0.11601018 0.12365819 -0.036924721 0.26129707 -405.13956 0 24900 -405.13956 -405.13956 -2.4421188e-05 -0.00064983261 -1.8369174e-05 0.00059493822 -405.13956 0 25000 -405.13956 -405.13956 9.3011172e-08 1.8548424e-07 8.5998345e-07 -7.6643418e-07 -405.13956 0 25100 -405.13956 -405.13956 5.9233936e-08 6.3642381e-08 2.187702e-08 9.2182407e-08 -405.13956 0 25165 -405.13956 -405.13956 -9.3926495e-09 5.3038617e-10 -1.804802e-08 -1.0660315e-08 -405.13956 0 Loop time of 12.8403 on 1 procs for 642 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.139543612 -405.139558578 -405.139558578 Force two-norm initial, final = 0.0999916 1.86291e-11 Force max component initial, final = 0.0655638 1.54062e-11 Final line search alpha, max atom move = 1 1.54062e-11 Iterations, force evaluations = 642 1284 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.601 | 11.601 | 11.601 | 0.0 | 90.35 Neigh | 0.11619 | 0.11619 | 0.11619 | 0.0 | 0.90 Comm | 0.37286 | 0.37286 | 0.37286 | 0.0 | 2.90 Output | 0.0002861 | 0.0002861 | 0.0002861 | 0.0 | 0.00 Modify | 0.001415 | 0.001415 | 0.001415 | 0.0 | 0.01 Other | | 0.7483 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43422 ave 43422 max 43422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43422 Ave neighs/atom = 374.328 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 : 25165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25165 -405.13232 -405.13232 20.311065 -62.569599 59.30747 64.195324 -405.13232 0 25200 -405.13234 -405.13234 -0.49440079 -1.1714269 -3.4054937 3.0937182 -405.13234 0 25300 -405.13234 -405.13234 -0.46278833 -1.3781465 -0.9282984 0.91807991 -405.13234 0 25400 -405.13234 -405.13234 -0.64975939 -0.3077229 -0.91711624 -0.72443902 -405.13234 0 25500 -405.13234 -405.13234 0.026863706 0.0025376733 -0.025382453 0.1034359 -405.13234 0 25600 -405.13234 -405.13234 0.036501935 0.010911258 -0.015001233 0.11359578 -405.13234 0 25700 -405.13234 -405.13234 -9.2016058e-06 4.4307072e-06 0.00013699605 -0.00016903158 -405.13234 0 25739 -405.13234 -405.13234 -2.0978983e-05 -8.2342188e-05 -0.00019766212 0.00021706736 -405.13234 0 Loop time of 11.4927 on 1 procs for 574 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.132323187 -405.132337262 -405.132337262 Force two-norm initial, final = 0.0935229 2.61245e-07 Force max component initial, final = 0.0547998 1.85297e-07 Final line search alpha, max atom move = 1 1.85297e-07 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.146 | 10.146 | 10.146 | 0.0 | 88.28 Neigh | 0.091716 | 0.091716 | 0.091716 | 0.0 | 0.80 Comm | 0.33133 | 0.33133 | 0.33133 | 0.0 | 2.88 Output | 0.020724 | 0.020724 | 0.020724 | 0.0 | 0.18 Modify | 0.0013313 | 0.0013313 | 0.0013313 | 0.0 | 0.01 Other | | 0.9013 | | | 7.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43406 ave 43406 max 43406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43406 Ave neighs/atom = 374.19 Neighbor list builds = 10 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 : 25739 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 25739 -405.12541 -405.12541 13.556048 -69.401759 49.641005 60.4289 -405.12541 0 25800 -405.12543 -405.12543 -1.9670798 -0.24096518 -2.7305501 -2.9297241 -405.12543 0 25900 -405.12543 -405.12543 -0.42194094 -0.30114737 -1.255235 0.29055956 -405.12543 0 26000 -405.12543 -405.12543 -0.14692659 -0.45892043 -0.13649516 0.15463582 -405.12543 0 26100 -405.12543 -405.12543 0.018219699 0.016790935 -0.0056254139 0.043493575 -405.12543 0 26200 -405.12543 -405.12543 7.5061527e-09 2.1117525e-06 1.2270807e-06 -3.3163147e-06 -405.12543 0 26300 -405.12543 -405.12543 -1.9030913e-09 1.837276e-09 -1.3409143e-09 -6.2056356e-09 -405.12543 0 26400 -405.12543 -405.12543 6.4148585e-10 3.3771814e-09 -2.5197836e-10 -1.2007455e-09 -405.12543 0 26439 -405.12543 -405.12543 -6.133529e-09 -1.6891962e-09 -1.0013118e-08 -6.6982732e-09 -405.12543 0 Loop time of 13.9518 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 = -405.125413931 -405.125426562 -405.125426562 Force two-norm initial, final = 0.0908683 1.06674e-11 Force max component initial, final = 0.0592452 8.54764e-12 Final line search alpha, max atom move = 1 8.54764e-12 Iterations, force evaluations = 700 1400 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.61 | 12.61 | 12.61 | 0.0 | 90.38 Neigh | 0.049313 | 0.049313 | 0.049313 | 0.0 | 0.35 Comm | 0.49173 | 0.49173 | 0.49173 | 0.0 | 3.52 Output | 0.00035214 | 0.00035214 | 0.00035214 | 0.0 | 0.00 Modify | 0.0015569 | 0.0015569 | 0.0015569 | 0.0 | 0.01 Other | | 0.7987 | | | 5.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43406 ave 43406 max 43406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43406 Ave neighs/atom = 374.19 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 : 26439 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26439 -405.11882 -405.11882 12.980955 -65.506018 46.7824 57.666482 -405.11882 0 26500 -405.11883 -405.11883 -2.1756982 -3.0705724 -1.6593961 -1.7971262 -405.11883 0 26600 -405.11883 -405.11883 0.18136036 0.30698021 0.88324111 -0.64614024 -405.11883 0 26700 -405.11883 -405.11883 -0.041289145 -0.013033908 -0.1123143 0.0014807712 -405.11883 0 26800 -405.11883 -405.11883 -0.0053815693 -0.013096406 -0.0081329102 0.0050846081 -405.11883 0 26900 -405.11883 -405.11883 -9.2283245e-07 -9.3930247e-07 -1.0806233e-06 -7.4857159e-07 -405.11883 0 26995 -405.11883 -405.11883 8.7162067e-10 -1.6392745e-09 5.0117494e-10 3.7529616e-09 -405.11883 0 Loop time of 11.0983 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 = -405.118818814 -405.118830267 -405.118830267 Force two-norm initial, final = 0.0860767 4.34126e-12 Force max component initial, final = 0.0559201 3.20374e-12 Final line search alpha, max atom move = 1 3.20374e-12 Iterations, force evaluations = 556 1112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8613 | 9.8613 | 9.8613 | 0.0 | 88.85 Neigh | 0.02598 | 0.02598 | 0.02598 | 0.0 | 0.23 Comm | 0.45947 | 0.45947 | 0.45947 | 0.0 | 4.14 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.00 Modify | 0.0012722 | 0.0012722 | 0.0012722 | 0.0 | 0.01 Other | | 0.7501 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43406 ave 43406 max 43406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43406 Ave neighs/atom = 374.19 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 : 26995 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 26995 -405.11256 -405.11256 12.371421 -61.530161 43.897508 54.746915 -405.11256 0 27000 -405.11256 -405.11256 10.260781 -0.98649772 20.861319 10.907521 -405.11256 0 27100 -405.11257 -405.11257 -1.0213266 -1.7693763 -0.91026665 -0.38433693 -405.11257 0 27200 -405.11257 -405.11257 0.082781245 0.13245945 0.049735461 0.066148829 -405.11257 0 27300 -405.11257 -405.11257 0.018915581 0.0033756126 0.049929618 0.0034415128 -405.11257 0 27400 -405.11257 -405.11257 -0.023394205 -0.055742847 -0.047231653 0.032791884 -405.11257 0 27500 -405.11257 -405.11257 0.0011493284 0.00039933394 5.5522738e-05 0.0029931285 -405.11257 0 27600 -405.11257 -405.11257 0.001978622 0.0030684159 0.0020445238 0.00082292637 -405.11257 0 27700 -405.11257 -405.11257 7.368396e-07 -0.00018293808 0.00022355581 -3.8407212e-05 -405.11257 0 27800 -405.11257 -405.11257 6.591184e-07 9.9732546e-07 4.7594438e-07 5.0408536e-07 -405.11257 0 27844 -405.11257 -405.11257 -4.3163204e-08 -1.0052519e-07 -1.472643e-07 1.1829988e-07 -405.11257 0 Loop time of 16.9306 on 1 procs for 849 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.112555613 -405.112565893 -405.112565893 Force two-norm initial, final = 0.0811479 1.84854e-10 Force max component initial, final = 0.0525266 1.25714e-10 Final line search alpha, max atom move = 1 1.25714e-10 Iterations, force evaluations = 849 1698 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.449 | 15.449 | 15.449 | 0.0 | 91.25 Neigh | 0.049355 | 0.049355 | 0.049355 | 0.0 | 0.29 Comm | 0.288 | 0.288 | 0.288 | 0.0 | 1.70 Output | 0.00045276 | 0.00045276 | 0.00045276 | 0.0 | 0.00 Modify | 0.0019655 | 0.0019655 | 0.0019655 | 0.0 | 0.01 Other | | 1.142 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43406 ave 43406 max 43406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43406 Ave neighs/atom = 374.19 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 : 27844 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 27844 -405.10667 -405.10667 36.237874 -27.430863 52.704383 83.440103 -405.10667 0 27900 -405.10668 -405.10668 -1.5446111 -4.646705 2.7856728 -2.7728011 -405.10668 0 28000 -405.10668 -405.10668 0.9348341 1.9059037 0.3227352 0.57586339 -405.10668 0 28100 -405.10668 -405.10668 0.52160165 0.8543752 0.58928019 0.12114956 -405.10668 0 28200 -405.10668 -405.10668 -0.045928775 -0.0043710353 -0.022976478 -0.11043881 -405.10668 0 28300 -405.10668 -405.10668 -0.010267572 -0.042921445 -0.025057779 0.037176509 -405.10668 0 28400 -405.10668 -405.10668 0.027686269 0.06425404 0.083946372 -0.065141606 -405.10668 0 28500 -405.10668 -405.10668 -0.0028248676 -0.027040946 -0.01230125 0.030867594 -405.10668 0 28600 -405.10668 -405.10668 -0.011787642 0.017798811 -0.052853051 -0.00030868414 -405.10668 0 28700 -405.10668 -405.10668 -3.4864587e-06 2.2135814e-05 -2.7265818e-05 -5.329372e-06 -405.10668 0 28800 -405.10668 -405.10668 1.0360858e-07 1.7162333e-08 1.1557244e-07 1.7809097e-07 -405.10668 0 28807 -405.10668 -405.10668 -5.2855722e-08 -4.9124473e-08 -4.1670149e-08 -6.7772545e-08 -405.10668 0 Loop time of 19.2976 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 = -405.106667692 -405.106681841 -405.106681841 Force two-norm initial, final = 0.0888793 8.12886e-11 Force max component initial, final = 0.0712312 5.78561e-11 Final line search alpha, max atom move = 1 5.78561e-11 Iterations, force evaluations = 963 1926 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.567 | 17.567 | 17.567 | 0.0 | 91.03 Neigh | 0.054977 | 0.054977 | 0.054977 | 0.0 | 0.28 Comm | 0.52374 | 0.52374 | 0.52374 | 0.0 | 2.71 Output | 0.00052309 | 0.00052309 | 0.00052309 | 0.0 | 0.00 Modify | 0.022625 | 0.022625 | 0.022625 | 0.0 | 0.12 Other | | 1.129 | | | 5.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43406 ave 43406 max 43406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43406 Ave neighs/atom = 374.19 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 : 28807 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 28807 -405.10119 -405.10119 10.77026 -53.592711 37.86095 48.04254 -405.10119 0 28900 -405.1012 -405.1012 1.4967066 2.3943398 2.2211582 -0.12537835 -405.1012 0 29000 -405.1012 -405.1012 -0.15133717 -0.42399545 0.18405015 -0.21406621 -405.1012 0 29100 -405.1012 -405.1012 0.11364058 0.15610165 0.18905246 -0.0042323774 -405.1012 0 29200 -405.1012 -405.1012 0.0150992 -0.071430252 0.099512033 0.017215818 -405.1012 0 29300 -405.1012 -405.1012 0.011962814 0.0023008185 0.076453788 -0.042866164 -405.1012 0 29305 -405.1012 -405.1012 -0.021175126 0.0065380775 -0.047107049 -0.022956406 -405.1012 0 Loop time of 9.99385 on 1 procs for 498 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.101193098 -405.101201055 -405.101201055 Force two-norm initial, final = 0.0707459 5.6037e-05 Force max component initial, final = 0.0457523 4.02151e-05 Final line search alpha, max atom move = 1 4.02151e-05 Iterations, force evaluations = 498 996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1427 | 9.1427 | 9.1427 | 0.0 | 91.48 Neigh | 0.041039 | 0.041039 | 0.041039 | 0.0 | 0.41 Comm | 0.22635 | 0.22635 | 0.22635 | 0.0 | 2.26 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.00 Modify | 0.0011656 | 0.0011656 | 0.0011656 | 0.0 | 0.01 Other | | 0.5823 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7439 ave 7439 max 7439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 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 : 29305 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29305 -405.09609 -405.09609 10.053642 -49.406147 34.868646 44.698425 -405.09609 0 29400 -405.0961 -405.0961 -1.323473 -2.2409821 -0.57716766 -1.1522692 -405.0961 0 29500 -405.0961 -405.0961 -0.069194683 -0.062743128 0.042831109 -0.18767203 -405.0961 0 29600 -405.0961 -405.0961 -0.00081493045 -0.021839723 -0.00016861138 0.019563543 -405.0961 0 29700 -405.0961 -405.0961 0.0067371634 -0.0071846111 -0.00068625348 0.028082355 -405.0961 0 29800 -405.0961 -405.0961 1.7986772e-05 1.5680652e-05 2.1085905e-05 1.7193759e-05 -405.0961 0 29811 -405.0961 -405.0961 -1.5109255e-05 -1.6369127e-05 -1.3462262e-05 -1.5496377e-05 -405.0961 0 Loop time of 10.0754 on 1 procs for 506 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.096089536 -405.09609641 -405.09609641 Force two-norm initial, final = 0.0654308 2.24536e-08 Force max component initial, final = 0.0421785 1.39749e-08 Final line search alpha, max atom move = 1 1.39749e-08 Iterations, force evaluations = 506 1012 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9921 | 8.9921 | 8.9921 | 0.0 | 89.25 Neigh | 0.025976 | 0.025976 | 0.025976 | 0.0 | 0.26 Comm | 0.25111 | 0.25111 | 0.25111 | 0.0 | 2.49 Output | 0.00023413 | 0.00023413 | 0.00023413 | 0.0 | 0.00 Modify | 0.0011582 | 0.0011582 | 0.0011582 | 0.0 | 0.01 Other | | 0.8048 | | | 7.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 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 : 29811 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 29811 -405.0914 -405.0914 -3.0658322 -59.525353 18.299175 32.028682 -405.0914 0 29900 -405.09141 -405.09141 -1.0393765 -1.0524344 -2.7170116 0.65131657 -405.09141 0 30000 -405.09141 -405.09141 -0.38481534 -0.13191507 -0.69304979 -0.32948116 -405.09141 0 30100 -405.09141 -405.09141 0.10414263 0.16616872 0.083765806 0.062493368 -405.09141 0 30200 -405.09141 -405.09141 -0.00068386557 -0.0013014926 -0.00099877536 0.00024867126 -405.09141 0 30287 -405.09141 -405.09141 3.9188289e-06 2.1922446e-07 8.4299041e-06 3.1073582e-06 -405.09141 0 Loop time of 9.51957 on 1 procs for 476 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.091401915 -405.091407048 -405.091407048 Force two-norm initial, final = 0.0608215 7.69868e-09 Force max component initial, final = 0.0508178 7.19665e-09 Final line search alpha, max atom move = 1 7.19665e-09 Iterations, force evaluations = 476 952 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5457 | 8.5457 | 8.5457 | 0.0 | 89.77 Neigh | 0.10658 | 0.10658 | 0.10658 | 0.0 | 1.12 Comm | 0.32647 | 0.32647 | 0.32647 | 0.0 | 3.43 Output | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 0.00 Modify | 0.0010619 | 0.0010619 | 0.0010619 | 0.0 | 0.01 Other | | 0.5396 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 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 : 30287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30287 -405.08712 -405.08712 8.4705984 -41.008412 28.795057 37.625151 -405.08712 0 30300 -405.08712 -405.08712 6.8432601 3.8438553 13.503561 3.1823642 -405.08712 0 30400 -405.08713 -405.08713 0.17692639 -0.51130439 -1.4967443 2.5388279 -405.08713 0 30500 -405.08713 -405.08713 0.10653945 0.093311033 0.11046357 0.11584374 -405.08713 0 30600 -405.08713 -405.08713 0.003307888 -0.063257887 -0.093015635 0.16619719 -405.08713 0 30700 -405.08713 -405.08713 0.00053855379 0.00056124888 0.00051374815 0.00054066432 -405.08713 0 30800 -405.08713 -405.08713 1.0346532e-06 9.004933e-07 -6.9879254e-07 2.9022589e-06 -405.08713 0 30893 -405.08713 -405.08713 1.0060233e-08 1.0366849e-08 1.1016672e-09 1.8712184e-08 -405.08713 0 Loop time of 12.0502 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 = -405.087120572 -405.087125454 -405.087125454 Force two-norm initial, final = 0.0545497 1.86091e-11 Force max component initial, final = 0.0350095 1.59748e-11 Final line search alpha, max atom move = 1 1.59748e-11 Iterations, force evaluations = 606 1212 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.052 | 11.052 | 11.052 | 0.0 | 91.71 Neigh | 0.026028 | 0.026028 | 0.026028 | 0.0 | 0.22 Comm | 0.3002 | 0.3002 | 0.3002 | 0.0 | 2.49 Output | 0.00027657 | 0.00027657 | 0.00027657 | 0.0 | 0.00 Modify | 0.0013564 | 0.0013564 | 0.0013564 | 0.0 | 0.01 Other | | 0.6707 | | | 5.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 30893 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 30893 -405.08325 -405.08325 7.7049405 -36.672076 25.799496 33.987402 -405.08325 0 30900 -405.08325 -405.08325 0.49193243 3.4979871 -3.2658758 1.2436859 -405.08325 0 31000 -405.08326 -405.08326 -0.82113716 -0.58637735 -1.0813155 -0.79571862 -405.08326 0 31100 -405.08326 -405.08326 0.085152752 0.090034525 0.096440527 0.068983204 -405.08326 0 31200 -405.08326 -405.08326 -0.0036064863 -0.012588612 0.031196447 -0.029427294 -405.08326 0 31300 -405.08326 -405.08326 -0.00012798132 0.0015186171 -0.002126549 0.00022398795 -405.08326 0 31387 -405.08326 -405.08326 6.0336065e-07 5.4453133e-06 -5.2195856e-06 1.5843542e-06 -405.08326 0 Loop time of 9.86123 on 1 procs for 494 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.083251208 -405.083255197 -405.083255197 Force two-norm initial, final = 0.0489936 6.68965e-09 Force max component initial, final = 0.0313077 4.64888e-09 Final line search alpha, max atom move = 1 4.64888e-09 Iterations, force evaluations = 494 988 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9155 | 8.9155 | 8.9155 | 0.0 | 90.41 Neigh | 0.02322 | 0.02322 | 0.02322 | 0.0 | 0.24 Comm | 0.2541 | 0.2541 | 0.2541 | 0.0 | 2.58 Output | 0.00024104 | 0.00024104 | 0.00024104 | 0.0 | 0.00 Modify | 0.0011442 | 0.0011442 | 0.0011442 | 0.0 | 0.01 Other | | 0.6671 | | | 6.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 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 : 31387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31387 -405.0798 -405.0798 6.9208875 -32.294556 22.791681 30.265538 -405.0798 0 31400 -405.07981 -405.07981 1.954129 0.91503921 9.2057884 -4.2584407 -405.07981 0 31500 -405.07981 -405.07981 -0.39814809 -0.97227854 -2.4676682 2.2455025 -405.07981 0 31600 -405.07981 -405.07981 0.18091613 0.1706461 0.048940746 0.32316155 -405.07981 0 31700 -405.07981 -405.07981 -0.17090993 -0.15097214 -0.23857514 -0.12318252 -405.07981 0 31793 -405.07981 -405.07981 0.0014959363 0.00045627793 0.0026363066 0.0013952243 -405.07981 0 Loop time of 8.16447 on 1 procs for 406 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.079802383 -405.079805559 -405.079805559 Force two-norm initial, final = 0.0433654 2.88113e-06 Force max component initial, final = 0.0275707 2.25067e-06 Final line search alpha, max atom move = 1 2.25067e-06 Iterations, force evaluations = 406 812 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5186 | 7.5186 | 7.5186 | 0.0 | 92.09 Neigh | 0.019164 | 0.019164 | 0.019164 | 0.0 | 0.23 Comm | 0.19402 | 0.19402 | 0.19402 | 0.0 | 2.38 Output | 0.00018954 | 0.00018954 | 0.00018954 | 0.0 | 0.00 Modify | 0.00094604 | 0.00094604 | 0.00094604 | 0.0 | 0.01 Other | | 0.4315 | | | 5.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7439 ave 7439 max 7439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 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 : 31793 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 31793 -405.07678 -405.07678 6.1221819 -27.880647 19.775964 26.471229 -405.07678 0 31800 -405.07678 -405.07678 0.59462325 2.7986495 -2.5880716 1.5732918 -405.07678 0 31900 -405.07678 -405.07678 -1.3182989 -1.976922 -0.72059303 -1.2573817 -405.07678 0 32000 -405.07678 -405.07678 0.079408821 0.40027505 -0.2252741 0.063225514 -405.07678 0 32100 -405.07678 -405.07678 -0.003398665 -0.0017019743 -0.0051089634 -0.0033850572 -405.07678 0 32103 -405.07678 -405.07678 0.00030144433 0.0010090074 0.0012123198 -0.0013169942 -405.07678 0 Loop time of 6.217 on 1 procs for 310 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.076782235 -405.076784683 -405.076784683 Force two-norm initial, final = 0.0376764 1.83831e-06 Force max component initial, final = 0.0238025 1.12435e-06 Final line search alpha, max atom move = 1 1.12435e-06 Iterations, force evaluations = 310 620 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5933 | 5.5933 | 5.5933 | 0.0 | 89.97 Neigh | 0.039615 | 0.039615 | 0.039615 | 0.0 | 0.64 Comm | 0.14088 | 0.14088 | 0.14088 | 0.0 | 2.27 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.00 Modify | 0.00073099 | 0.00073099 | 0.00073099 | 0.0 | 0.01 Other | | 0.4423 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 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 : 32103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32103 -405.0742 -405.0742 5.3068816 -23.435865 16.747293 22.609216 -405.0742 0 32200 -405.0742 -405.0742 0.36685188 0.64805913 0.4414706 0.011025904 -405.0742 0 32300 -405.0742 -405.0742 0.05778695 0.047941757 0.061374013 0.064045081 -405.0742 0 32329 -405.0742 -405.0742 0.013492071 -0.030607414 0.010572188 0.060511438 -405.0742 0 Loop time of 4.52493 on 1 procs for 226 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.074197771 -405.074199582 -405.074199582 Force two-norm initial, final = 0.0319318 7.57521e-05 Force max component initial, final = 0.020008 5.16605e-05 Final line search alpha, max atom move = 1 5.16605e-05 Iterations, force evaluations = 226 452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0229 | 4.0229 | 4.0229 | 0.0 | 88.91 Neigh | 0.023221 | 0.023221 | 0.023221 | 0.0 | 0.51 Comm | 0.060038 | 0.060038 | 0.060038 | 0.0 | 1.33 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.00 Modify | 0.020852 | 0.020852 | 0.020852 | 0.0 | 0.46 Other | | 0.3978 | | | 8.79 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43434 ave 43434 max 43434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43434 Ave neighs/atom = 374.431 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 : 32329 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32329 -405.07205 -405.07205 4.4942842 -18.997535 13.722088 18.7583 -405.07205 0 32400 -405.07206 -405.07206 0.53346561 0.45851087 1.2345506 -0.092664665 -405.07206 0 32500 -405.07206 -405.07206 -0.013311593 -0.4726379 -0.041485533 0.47418865 -405.07206 0 32600 -405.07206 -405.07206 0.00033976924 -0.0016245663 0.057952109 -0.055308235 -405.07206 0 32700 -405.07206 -405.07206 -0.011596787 -0.012228549 -0.011614617 -0.010947194 -405.07206 0 32747 -405.07206 -405.07206 0.00044842563 0.000207234 0.00064734453 0.00049069837 -405.07206 0 Loop time of 8.34141 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 = -405.072054883 -405.072056154 -405.072056154 Force two-norm initial, final = 0.0261996 7.17761e-07 Force max component initial, final = 0.0162189 5.52661e-07 Final line search alpha, max atom move = 1 5.52661e-07 Iterations, force evaluations = 418 836 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4944 | 7.4944 | 7.4944 | 0.0 | 89.85 Neigh | 0.0028138 | 0.0028138 | 0.0028138 | 0.0 | 0.03 Comm | 0.17372 | 0.17372 | 0.17372 | 0.0 | 2.08 Output | 0.00018406 | 0.00018406 | 0.00018406 | 0.0 | 0.00 Modify | 0.00095057 | 0.00095057 | 0.00095057 | 0.0 | 0.01 Other | | 0.6694 | | | 8.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43442 ave 43442 max 43442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43442 Ave neighs/atom = 374.5 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 32747 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 32747 -405.0704 -405.0704 9.6454718 -9.2683839 2.0624706 36.142329 -405.0704 0 32800 -405.0704 -405.0704 0.014062881 -1.640264 -0.44314553 2.1255982 -405.0704 0 32900 -405.0704 -405.0704 0.62149664 1.5003521 0.22332261 0.14081517 -405.0704 0 33000 -405.0704 -405.0704 0.37619895 0.18476172 0.54434059 0.39949454 -405.0704 0 33100 -405.0704 -405.0704 -0.019603614 0.20199316 0.02528214 -0.28608614 -405.0704 0 33200 -405.0704 -405.0704 -0.0023085657 0.0013057502 0.022253557 -0.030485004 -405.0704 0 33231 -405.0704 -405.0704 0.029133308 0.012776684 -0.016438271 0.091061511 -405.0704 0 Loop time of 9.63865 on 1 procs for 484 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.070396164 -405.070398606 -405.070398606 Force two-norm initial, final = 0.0323039 9.19599e-05 Force max component initial, final = 0.0308562 7.77425e-05 Final line search alpha, max atom move = 1 7.77425e-05 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7512 | 8.7512 | 8.7512 | 0.0 | 90.79 Neigh | 0.0027919 | 0.0027919 | 0.0027919 | 0.0 | 0.03 Comm | 0.28904 | 0.28904 | 0.28904 | 0.0 | 3.00 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.00 Modify | 0.0011404 | 0.0011404 | 0.0011404 | 0.0 | 0.01 Other | | 0.5942 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 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 : 33231 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33231 -405.06924 -405.06924 2.4900267 -10.20328 7.3552279 10.318132 -405.06924 0 33300 -405.06924 -405.06924 0.042460221 0.1368028 0.022103186 -0.031525326 -405.06924 0 33400 -405.06924 -405.06924 -0.13859717 -0.22846446 -0.03684219 -0.15048485 -405.06924 0 33500 -405.06924 -405.06924 -0.003343872 -0.016602539 0.019119803 -0.01254888 -405.06924 0 33600 -405.06924 -405.06924 5.1009071e-05 -0.00051941645 -1.616701e-05 0.00068861067 -405.06924 0 33700 -405.06924 -405.06924 1.9072543e-07 4.1080743e-07 4.930213e-08 1.1206673e-07 -405.06924 0 33781 -405.06924 -405.06924 1.9569414e-09 1.1410996e-08 2.374448e-10 -5.777617e-09 -405.06924 0 Loop time of 10.9485 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 = -405.069235195 -405.069235689 -405.069235689 Force two-norm initial, final = 0.0143022 1.57631e-11 Force max component initial, final = 0.00880907 9.74216e-12 Final line search alpha, max atom move = 1 9.74216e-12 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8406 | 9.8406 | 9.8406 | 0.0 | 89.88 Neigh | 0.02323 | 0.02323 | 0.02323 | 0.0 | 0.21 Comm | 0.3806 | 0.3806 | 0.3806 | 0.0 | 3.48 Output | 0.02059 | 0.02059 | 0.02059 | 0.0 | 0.19 Modify | 0.0012474 | 0.0012474 | 0.0012474 | 0.0 | 0.01 Other | | 0.6822 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7439 ave 7439 max 7439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43426 ave 43426 max 43426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43426 Ave neighs/atom = 374.362 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 : 33781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 33781 -405.06852 -405.06852 1.6141477 -5.7009401 4.3243424 6.2190409 -405.06852 0 33800 -405.06853 -405.06853 1.4084655 2.2405205 2.7027657 -0.7178898 -405.06853 0 33900 -405.06853 -405.06853 -0.016524882 0.21574728 -0.21235235 -0.052969579 -405.06853 0 34000 -405.06853 -405.06853 -0.065780321 0.10680458 0.0056340335 -0.30977958 -405.06853 0 34100 -405.06853 -405.06853 0.032737393 0.028976515 0.011622885 0.057612778 -405.06853 0 34200 -405.06853 -405.06853 5.1729456e-05 0.00097962165 -0.0017086141 0.0008841808 -405.06853 0 34300 -405.06853 -405.06853 1.7315561e-08 4.3233733e-08 7.7717465e-09 9.412032e-10 -405.06853 0 34400 -405.06853 -405.06853 -3.1901465e-09 1.6978956e-08 -2.0356817e-08 -6.1925775e-09 -405.06853 0 34455 -405.06853 -405.06853 -4.0865688e-09 -1.8391932e-09 -3.2929452e-09 -7.1275679e-09 -405.06853 0 Loop time of 13.3934 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 = -405.068524898 -405.068525166 -405.068525166 Force two-norm initial, final = 0.00849306 7.91099e-12 Force max component initial, final = 0.00530949 6.08514e-12 Final line search alpha, max atom move = 1 6.08514e-12 Iterations, force evaluations = 674 1348 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.228 | 12.228 | 12.228 | 0.0 | 91.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21145 | 0.21145 | 0.21145 | 0.0 | 1.58 Output | 0.00034285 | 0.00034285 | 0.00034285 | 0.0 | 0.00 Modify | 0.0015163 | 0.0015163 | 0.0015163 | 0.0 | 0.01 Other | | 0.9518 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 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 : 34455 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 34455 -405.06827 -405.06827 0.76453603 -1.1801049 1.2757773 2.1979357 -405.06827 0 34500 -405.06827 -405.06827 -0.12323664 -0.087239108 -0.24042041 -0.042050407 -405.06827 0 34600 -405.06827 -405.06827 -0.0042915091 0.026913728 -0.045821664 0.0060334085 -405.06827 0 34700 -405.06827 -405.06827 0.039587633 0.066021108 0.05109645 0.0016453405 -405.06827 0 34800 -405.06827 -405.06827 -0.028005412 -0.040936567 0.013716539 -0.056796208 -405.06827 0 34900 -405.06827 -405.06827 2.1227659e-06 -1.6495069e-05 4.6329987e-05 -2.346662e-05 -405.06827 0 35000 -405.06827 -405.06827 3.0891849e-09 -3.2676733e-08 -1.1397495e-08 5.3341783e-08 -405.06827 0 35100 -405.06827 -405.06827 -1.4930423e-08 -1.9689291e-08 -2.6218884e-08 1.1169058e-09 -405.06827 0 35145 -405.06827 -405.06827 -8.8435349e-09 -5.540391e-09 -8.9101245e-09 -1.2080089e-08 -405.06827 0 Loop time of 13.7573 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 = -405.068268367 -405.068268529 -405.068268529 Force two-norm initial, final = 0.00314859 1.45782e-11 Force max component initial, final = 0.00187649 1.03134e-11 Final line search alpha, max atom move = 1 1.03134e-11 Iterations, force evaluations = 690 1380 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.529 | 12.529 | 12.529 | 0.0 | 91.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.43372 | 0.43372 | 0.43372 | 0.0 | 3.15 Output | 0.00036883 | 0.00036883 | 0.00036883 | 0.0 | 0.00 Modify | 0.0015626 | 0.0015626 | 0.0015626 | 0.0 | 0.01 Other | | 0.7925 | | | 5.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 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 : 35145 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35145 -405.06847 -405.06847 -0.085758866 3.3415998 -1.7726099 -1.8262665 -405.06847 0 35200 -405.06847 -405.06847 0.024032321 0.19870025 0.13186674 -0.25847003 -405.06847 0 35300 -405.06847 -405.06847 0.040712134 0.099995194 -0.079344051 0.10148526 -405.06847 0 35400 -405.06847 -405.06847 0.012822155 0.017623536 0.039029114 -0.018186185 -405.06847 0 35423 -405.06847 -405.06847 -0.040918484 -0.016972502 -0.064706434 -0.041076517 -405.06847 0 Loop time of 5.55475 on 1 procs for 278 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.068466006 -405.068466173 -405.068466173 Force two-norm initial, final = 0.00415404 7.57658e-05 Force max component initial, final = 0.00285289 5.52431e-05 Final line search alpha, max atom move = 1 5.52431e-05 Iterations, force evaluations = 278 556 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0471 | 5.0471 | 5.0471 | 0.0 | 90.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17845 | 0.17845 | 0.17845 | 0.0 | 3.21 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.00 Modify | 0.00064778 | 0.00064778 | 0.00064778 | 0.0 | 0.01 Other | | 0.3284 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 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 : 35423 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35423 -405.06912 -405.06912 -0.97545812 7.842268 -4.8840447 -5.8845977 -405.06912 0 35500 -405.06912 -405.06912 -0.41840205 -0.37455421 -0.61348749 -0.26716447 -405.06912 0 35600 -405.06912 -405.06912 -0.028506442 0.021883673 0.083046284 -0.19044928 -405.06912 0 35700 -405.06912 -405.06912 -0.059131899 -0.053109889 -0.033345141 -0.090940666 -405.06912 0 35800 -405.06912 -405.06912 0.04705937 0.030107655 0.07772247 0.033347985 -405.06912 0 35900 -405.06912 -405.06912 5.8775297e-06 5.71059e-06 4.7498459e-06 7.1721532e-06 -405.06912 0 35977 -405.06912 -405.06912 -4.6726133e-06 -5.4784598e-06 -3.4153782e-06 -5.1240018e-06 -405.06912 0 Loop time of 11.0541 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 = -405.069117108 -405.069117395 -405.069117395 Force two-norm initial, final = 0.00973452 7.05266e-09 Force max component initial, final = 0.00669533 4.67721e-09 Final line search alpha, max atom move = 1 4.67721e-09 Iterations, force evaluations = 554 1108 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9772 | 9.9772 | 9.9772 | 0.0 | 90.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28839 | 0.28839 | 0.28839 | 0.0 | 2.61 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.00 Modify | 0.0012505 | 0.0012505 | 0.0012505 | 0.0 | 0.01 Other | | 0.787 | | | 7.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 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 : 35977 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 35977 -405.07022 -405.07022 -1.7796227 12.367957 -7.8629835 -9.843841 -405.07022 0 36000 -405.07022 -405.07022 -1.6817672 -3.0353732 0.33086788 -2.3407961 -405.07022 0 36100 -405.07022 -405.07022 0.01005955 0.03030843 -0.0054871808 0.0053574018 -405.07022 0 36200 -405.07022 -405.07022 -0.01641912 0.0020112376 -0.0765601 0.025291503 -405.07022 0 36240 -405.07022 -405.07022 0.012730055 0.014918786 0.0019441971 0.021327183 -405.07022 0 Loop time of 5.26634 on 1 procs for 263 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.070219883 -405.070220393 -405.070220393 Force two-norm initial, final = 0.0154874 2.6598e-05 Force max component initial, final = 0.0105591 1.82081e-05 Final line search alpha, max atom move = 1 1.82081e-05 Iterations, force evaluations = 263 526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7144 | 4.7144 | 4.7144 | 0.0 | 89.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083574 | 0.083574 | 0.083574 | 0.0 | 1.59 Output | 0.00015116 | 0.00015116 | 0.00015116 | 0.0 | 0.00 Modify | 0.00058126 | 0.00058126 | 0.00058126 | 0.0 | 0.01 Other | | 0.4677 | | | 8.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43408 ave 43408 max 43408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43408 Ave neighs/atom = 374.207 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 : 36240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36240 -405.07177 -405.07177 -2.6060658 16.877724 -10.90009 -13.795831 -405.07177 0 36300 -405.07177 -405.07177 -0.18639443 -0.31729634 -0.10318289 -0.13870408 -405.07177 0 36400 -405.07177 -405.07177 0.0015641095 0.037012494 0.017719174 -0.050039339 -405.07177 0 36500 -405.07177 -405.07177 -0.0032867922 -0.0035747586 -0.0088188812 0.0025332632 -405.07177 0 36587 -405.07177 -405.07177 0.00014845043 -0.0024990378 0.00073531372 0.0022090753 -405.07177 0 Loop time of 6.9482 on 1 procs for 347 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.071771425 -405.071772267 -405.071772267 Force two-norm initial, final = 0.0212971 3.11649e-06 Force max component initial, final = 0.0144093 2.13353e-06 Final line search alpha, max atom move = 1 2.13353e-06 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3496 | 6.3496 | 6.3496 | 0.0 | 91.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13127 | 0.13127 | 0.13127 | 0.0 | 1.89 Output | 0.00014973 | 0.00014973 | 0.00014973 | 0.0 | 0.00 Modify | 0.017112 | 0.017112 | 0.017112 | 0.0 | 0.25 Other | | 0.45 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43392 ave 43392 max 43392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43392 Ave neighs/atom = 374.069 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 : 36587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36587 -405.07377 -405.07377 -3.4497207 21.336295 -13.93425 -17.751208 -405.07377 0 36600 -405.07377 -405.07377 6.9120205 4.5204346 5.2162109 10.999416 -405.07377 0 36700 -405.07377 -405.07377 0.029353051 0.03413562 -0.016310141 0.070233674 -405.07377 0 36800 -405.07377 -405.07377 0.043917298 0.24075566 -0.0085910471 -0.10041272 -405.07377 0 36888 -405.07377 -405.07377 0.012563818 -0.00092515447 -0.022357601 0.06097421 -405.07377 0 Loop time of 6.0243 on 1 procs for 301 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.073767731 -405.073769014 -405.073769014 Force two-norm initial, final = 0.0270946 6.90903e-05 Force max component initial, final = 0.0182158 5.20567e-05 Final line search alpha, max atom move = 1 5.20567e-05 Iterations, force evaluations = 301 602 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4614 | 5.4614 | 5.4614 | 0.0 | 90.66 Neigh | 0.039691 | 0.039691 | 0.039691 | 0.0 | 0.66 Comm | 0.148 | 0.148 | 0.148 | 0.0 | 2.46 Output | 0.00018191 | 0.00018191 | 0.00018191 | 0.0 | 0.00 Modify | 0.00071955 | 0.00071955 | 0.00071955 | 0.0 | 0.01 Other | | 0.3743 | | | 6.21 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43416 ave 43416 max 43416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43416 Ave neighs/atom = 374.276 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 : 36888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 36888 -405.07622 -405.07622 -16.653614 -1.305442 -17.83414 -30.821261 -405.07622 0 36900 -405.07623 -405.07623 -5.6719759 -7.4194088 -4.8188627 -4.7776561 -405.07623 0 37000 -405.07623 -405.07623 0.28582785 1.2962378 0.12577522 -0.56452949 -405.07623 0 37100 -405.07623 -405.07623 0.026514278 0.15570487 0.090805434 -0.16696747 -405.07623 0 37200 -405.07623 -405.07623 0.10610525 0.063562244 0.057229948 0.19752355 -405.07623 0 37300 -405.07623 -405.07623 -0.003498235 -0.0062282428 -0.018938556 0.014672093 -405.07623 0 37314 -405.07623 -405.07623 -0.021990808 -0.023787827 -0.036792543 -0.0053920537 -405.07623 0 Loop time of 8.54267 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 = -405.076224934 -405.076227759 -405.076227759 Force two-norm initial, final = 0.0313366 3.9706e-05 Force max component initial, final = 0.0263135 3.14111e-05 Final line search alpha, max atom move = 1 3.14111e-05 Iterations, force evaluations = 426 852 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6019 | 7.6019 | 7.6019 | 0.0 | 88.99 Neigh | 0.039663 | 0.039663 | 0.039663 | 0.0 | 0.46 Comm | 0.1793 | 0.1793 | 0.1793 | 0.0 | 2.10 Output | 0.00022912 | 0.00022912 | 0.00022912 | 0.0 | 0.00 Modify | 0.00098038 | 0.00098038 | 0.00098038 | 0.0 | 0.01 Other | | 0.7206 | | | 8.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43416 ave 43416 max 43416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43416 Ave neighs/atom = 374.276 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 : 37314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 37314 -405.07914 -405.07914 -5.296866 29.804357 -20.0364 -25.658555 -405.07914 0 37400 -405.07915 -405.07915 -0.083726775 -0.081911677 0.52140637 -0.69067502 -405.07915 0 37500 -405.07915 -405.07915 -0.038520887 -0.12353556 -0.17166844 0.17964133 -405.07915 0 37600 -405.07915 -405.07915 0.052403893 -0.034494469 0.020463841 0.17124231 -405.07915 0 37700 -405.07915 -405.07915 0.031152189 0.0271881 0.038987538 0.02728093 -405.07915 0 37800 -405.07915 -405.07915 0.0018176447 0.00098933779 -0.0053555491 0.0098191455 -405.07915 0 37900 -405.07915 -405.07915 6.1649518e-06 8.3668382e-05 -0.00014741816 8.2244635e-05 -405.07915 0 38000 -405.07915 -405.07915 -4.6165749e-06 -6.0148677e-05 2.668044e-05 1.9618512e-05 -405.07915 0 38100 -405.07915 -405.07915 7.8527545e-08 8.8415404e-08 9.7947976e-08 4.9219255e-08 -405.07915 0 38162 -405.07915 -405.07915 -8.4724862e-10 -2.0349323e-09 -4.0979288e-09 3.5911153e-09 -405.07915 0 Loop time of 16.8896 on 1 procs for 848 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.079143777 -405.079146255 -405.079146255 Force two-norm initial, final = 0.0384606 6.811e-12 Force max component initial, final = 0.025445 3.49856e-12 Final line search alpha, max atom move = 1 3.49856e-12 Iterations, force evaluations = 848 1696 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.266 | 15.266 | 15.266 | 0.0 | 90.39 Neigh | 0.0028791 | 0.0028791 | 0.0028791 | 0.0 | 0.02 Comm | 0.39007 | 0.39007 | 0.39007 | 0.0 | 2.31 Output | 0.00039291 | 0.00039291 | 0.00039291 | 0.0 | 0.00 Modify | 0.0019338 | 0.0019338 | 0.0019338 | 0.0 | 0.01 Other | | 1.228 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43416 ave 43416 max 43416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43416 Ave neighs/atom = 374.276 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 : 38162 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38162 -405.08249 -405.08249 -6.0715382 34.213696 -23.006505 -29.421806 -405.08249 0 38200 -405.08249 -405.08249 -0.59647096 -0.20049518 0.18763397 -1.7765517 -405.08249 0 38300 -405.08249 -405.08249 0.27968504 0.095890379 0.56239568 0.18076905 -405.08249 0 38386 -405.08249 -405.08249 -0.019004266 0.018254212 -0.013459264 -0.061807745 -405.08249 0 Loop time of 4.4622 on 1 procs for 224 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.082488647 -405.082491848 -405.082491848 Force two-norm initial, final = 0.0441169 9.84283e-05 Force max component initial, final = 0.0292093 5.27674e-05 Final line search alpha, max atom move = 1 5.27674e-05 Iterations, force evaluations = 224 448 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9647 | 3.9647 | 3.9647 | 0.0 | 88.85 Neigh | 0.023307 | 0.023307 | 0.023307 | 0.0 | 0.52 Comm | 0.11291 | 0.11291 | 0.11291 | 0.0 | 2.53 Output | 0.00010705 | 0.00010705 | 0.00010705 | 0.0 | 0.00 Modify | 0.00049901 | 0.00049901 | 0.00049901 | 0.0 | 0.01 Other | | 0.3607 | | | 8.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43416 ave 43416 max 43416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43416 Ave neighs/atom = 374.276 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 : 38386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38386 -405.08625 -405.08625 -6.8703215 38.578569 -26.014607 -33.174927 -405.08625 0 38400 -405.08626 -405.08626 0.5338664 3.789429 5.8132511 -8.001081 -405.08626 0 38500 -405.08626 -405.08626 0.40857682 0.50441812 1.3557889 -0.6344766 -405.08626 0 38600 -405.08626 -405.08626 0.22628206 0.041855893 0.22887111 0.40811918 -405.08626 0 38616 -405.08626 -405.08626 0.05231924 0.057859194 0.05545701 0.043641516 -405.08626 0 Loop time of 4.64552 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 = -405.086252072 -405.086256083 -405.086256083 Force two-norm initial, final = 0.0497568 0.000100351 Force max component initial, final = 0.0329355 4.93947e-05 Final line search alpha, max atom move = 1 4.93947e-05 Iterations, force evaluations = 230 460 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1172 | 4.1172 | 4.1172 | 0.0 | 88.63 Neigh | 0.042528 | 0.042528 | 0.042528 | 0.0 | 0.92 Comm | 0.15892 | 0.15892 | 0.15892 | 0.0 | 3.42 Output | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.00 Modify | 0.00053596 | 0.00053596 | 0.00053596 | 0.0 | 0.01 Other | | 0.3262 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7439 ave 7439 max 7439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43384 ave 43384 max 43384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43384 Ave neighs/atom = 374 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 : 38616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 38616 -405.09042 -405.09042 -7.5596128 42.920345 -28.926154 -36.673029 -405.09042 0 38700 -405.09043 -405.09043 -1.274862 -1.5215746 -0.21237007 -2.0906414 -405.09043 0 38800 -405.09043 -405.09043 -0.68774314 -0.77340637 -0.79032617 -0.49949687 -405.09043 0 38900 -405.09043 -405.09043 -0.039021501 -0.012541132 -0.25751273 0.15298936 -405.09043 0 39000 -405.09043 -405.09043 -0.00071836345 -0.0025282355 0.003603863 -0.0032307178 -405.09043 0 39100 -405.09043 -405.09043 -0.00023672909 -6.9629224e-05 -0.00037027061 -0.00027028743 -405.09043 0 39200 -405.09043 -405.09043 -4.7336484e-06 -6.3606663e-06 -3.8328305e-06 -4.0074484e-06 -405.09043 0 39300 -405.09043 -405.09043 2.1614699e-09 1.2548283e-08 3.5502659e-08 -4.1566533e-08 -405.09043 0 39347 -405.09043 -405.09043 -7.0366302e-09 2.7678156e-09 -3.071218e-08 6.8344739e-09 -405.09043 0 Loop time of 14.6191 on 1 procs for 731 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.090424432 -405.090429362 -405.090429362 Force two-norm initial, final = 0.0552181 2.78129e-11 Force max component initial, final = 0.036642 2.62198e-11 Final line search alpha, max atom move = 1 2.62198e-11 Iterations, force evaluations = 731 1462 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.196 | 13.196 | 13.196 | 0.0 | 90.26 Neigh | 0.046534 | 0.046534 | 0.046534 | 0.0 | 0.32 Comm | 0.38794 | 0.38794 | 0.38794 | 0.0 | 2.65 Output | 0.00038791 | 0.00038791 | 0.00038791 | 0.0 | 0.00 Modify | 0.0016317 | 0.0016317 | 0.0016317 | 0.0 | 0.01 Other | | 0.9867 | | | 6.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7439 ave 7439 max 7439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43384 ave 43384 max 43384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43384 Ave neighs/atom = 374 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 : 39347 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39347 -405.095 -405.095 -8.351282 47.115847 -31.946811 -40.222883 -405.095 0 39400 -405.095 -405.095 0.79182428 2.5144928 1.9219403 -2.0609603 -405.095 0 39500 -405.095 -405.095 1.0656699 1.0506757 0.89753621 1.2487977 -405.095 0 39600 -405.095 -405.095 -0.096662021 -0.085668536 -0.077698573 -0.12661895 -405.095 0 39700 -405.095 -405.095 3.8569878e-05 0.020828141 0.0034726861 -0.024185117 -405.095 0 39800 -405.095 -405.095 -8.9277454e-06 -0.00019577876 1.4091471e-05 0.00015490405 -405.095 0 39842 -405.095 -405.095 -4.4699397e-07 8.6095573e-07 5.3869479e-06 -7.5888855e-06 -405.095 0 Loop time of 9.89858 on 1 procs for 495 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.094995078 -405.09500094 -405.09500094 Force two-norm initial, final = 0.0606592 1.24464e-08 Force max component initial, final = 0.0402236 6.4788e-09 Final line search alpha, max atom move = 1 6.4788e-09 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8798 | 8.8798 | 8.8798 | 0.0 | 89.71 Neigh | 0.0057211 | 0.0057211 | 0.0057211 | 0.0 | 0.06 Comm | 0.3238 | 0.3238 | 0.3238 | 0.0 | 3.27 Output | 0.00024986 | 0.00024986 | 0.00024986 | 0.0 | 0.00 Modify | 0.0011497 | 0.0011497 | 0.0011497 | 0.0 | 0.01 Other | | 0.6878 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7440 ave 7440 max 7440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43384 ave 43384 max 43384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43384 Ave neighs/atom = 374 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 : 39842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 39842 -405.09995 -405.09995 -9.0670075 51.314379 -34.894427 -43.620975 -405.09995 0 39900 -405.09996 -405.09996 0.11271138 -1.2713017 0.1206863 1.4887496 -405.09996 0 40000 -405.09996 -405.09996 0.017900391 -0.012693977 -0.12790994 0.19430509 -405.09996 0 40100 -405.09996 -405.09996 0.0003130687 0.0010503066 0.0007285785 -0.00083967897 -405.09996 0 40155 -405.09996 -405.09996 -0.00085794331 -0.0010193412 -0.00095042587 -0.00060406285 -405.09996 0 Loop time of 6.35912 on 1 procs for 313 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.099952039 -405.099958918 -405.099958918 Force two-norm initial, final = 0.0659962 1.30449e-06 Force max component initial, final = 0.0438076 8.70196e-07 Final line search alpha, max atom move = 1 8.70196e-07 Iterations, force evaluations = 313 626 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7524 | 5.7524 | 5.7524 | 0.0 | 90.46 Neigh | 0.090245 | 0.090245 | 0.090245 | 0.0 | 1.42 Comm | 0.068175 | 0.068175 | 0.068175 | 0.0 | 1.07 Output | 0.00015259 | 0.00015259 | 0.00015259 | 0.0 | 0.00 Modify | 0.00075054 | 0.00075054 | 0.00075054 | 0.0 | 0.01 Other | | 0.4474 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7440 ave 7440 max 7440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43384 ave 43384 max 43384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43384 Ave neighs/atom = 374 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 : 40155 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40155 -405.10531 -405.10531 -22.176526 28.301212 -38.676969 -56.153821 -405.10531 0 40200 -405.10532 -405.10532 -3.3138922 -5.0865728 -1.4763891 -3.3787149 -405.10532 0 40300 -405.10532 -405.10532 0.69229 0.30383975 1.7800465 -0.007016199 -405.10532 0 40400 -405.10532 -405.10532 -0.034511656 -0.091729428 0.022185714 -0.033991254 -405.10532 0 40500 -405.10532 -405.10532 0.043634391 -0.0039740994 0.024152687 0.11072459 -405.10532 0 40600 -405.10532 -405.10532 0.00010421369 0.00010890795 7.9529043e-05 0.00012420407 -405.10532 0 40700 -405.10532 -405.10532 3.6996248e-08 8.1135905e-08 -1.6658369e-07 1.9643653e-07 -405.10532 0 40800 -405.10532 -405.10532 -3.4761034e-08 -4.042674e-07 -2.9500224e-08 3.2948452e-07 -405.10532 0 40888 -405.10532 -405.10532 9.7849312e-08 1.1130132e-07 7.6461322e-08 1.0578529e-07 -405.10532 0 Loop time of 14.6545 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 = -405.105309062 -405.105318087 -405.105318087 Force two-norm initial, final = 0.0646251 1.47181e-10 Force max component initial, final = 0.0479388 9.50155e-11 Final line search alpha, max atom move = 1 9.50155e-11 Iterations, force evaluations = 733 1466 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.386 | 13.386 | 13.386 | 0.0 | 91.35 Neigh | 0.026106 | 0.026106 | 0.026106 | 0.0 | 0.18 Comm | 0.35547 | 0.35547 | 0.35547 | 0.0 | 2.43 Output | 0.0003686 | 0.0003686 | 0.0003686 | 0.0 | 0.00 Modify | 0.022122 | 0.022122 | 0.022122 | 0.0 | 0.15 Other | | 0.8641 | | | 5.90 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7440 ave 7440 max 7440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43392 ave 43392 max 43392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43392 Ave neighs/atom = 374.069 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 : 40888 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 40888 -405.11106 -405.11106 -16.804106 48.540071 -47.554981 -51.397408 -405.11106 0 40900 -405.11106 -405.11106 -2.3856306 -5.9591501 -0.86677383 -0.33096787 -405.11106 0 41000 -405.11107 -405.11107 1.6992723 2.3362787 0.41249561 2.3490425 -405.11107 0 41100 -405.11107 -405.11107 0.11748355 0.082958277 0.15830235 0.11119003 -405.11107 0 41200 -405.11107 -405.11107 0.19650848 0.12661866 0.26463013 0.19827666 -405.11107 0 41288 -405.11107 -405.11107 0.0027008796 -0.0028763036 0.008365563 0.0026133795 -405.11107 0 Loop time of 8.02497 on 1 procs for 400 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.11105648 -405.111065839 -405.111065839 Force two-norm initial, final = 0.0742551 2.25296e-05 Force max component initial, final = 0.0438775 7.14166e-06 Final line search alpha, max atom move = 1 7.14166e-06 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1474 | 7.1474 | 7.1474 | 0.0 | 89.06 Neigh | 0.045296 | 0.045296 | 0.045296 | 0.0 | 0.56 Comm | 0.2426 | 0.2426 | 0.2426 | 0.0 | 3.02 Output | 0.020498 | 0.020498 | 0.020498 | 0.0 | 0.26 Modify | 0.00095344 | 0.00095344 | 0.00095344 | 0.0 | 0.01 Other | | 0.5682 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7440 ave 7440 max 7440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43392 ave 43392 max 43392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43392 Ave neighs/atom = 374.069 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 : 41288 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41288 -405.11716 -405.11716 -11.33337 63.015669 -43.748914 -53.266866 -405.11716 0 41300 -405.11717 -405.11717 -1.9300059 -8.8019759 13.071464 -10.059505 -405.11717 0 41400 -405.11717 -405.11717 -0.76036634 -0.086000406 -0.55679152 -1.6383071 -405.11717 0 41500 -405.11717 -405.11717 0.028194054 0.2913236 -0.12534517 -0.081396258 -405.11717 0 41600 -405.11717 -405.11717 -0.017377868 0.058982291 -0.1549577 0.043841803 -405.11717 0 41663 -405.11717 -405.11717 0.00036880845 0.0075914617 -0.0035937629 -0.0028912735 -405.11717 0 Loop time of 7.52478 on 1 procs for 375 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.117160591 -405.117170801 -405.117170801 Force two-norm initial, final = 0.0812096 1.0195e-05 Force max component initial, final = 0.0537952 6.48043e-06 Final line search alpha, max atom move = 1 6.48043e-06 Iterations, force evaluations = 375 750 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7609 | 6.7609 | 6.7609 | 0.0 | 89.85 Neigh | 0.046307 | 0.046307 | 0.046307 | 0.0 | 0.62 Comm | 0.10951 | 0.10951 | 0.10951 | 0.0 | 1.46 Output | 0.00020695 | 0.00020695 | 0.00020695 | 0.0 | 0.00 Modify | 0.021217 | 0.021217 | 0.021217 | 0.0 | 0.28 Other | | 0.5867 | | | 7.80 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7440 ave 7440 max 7440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43416 ave 43416 max 43416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43416 Ave neighs/atom = 374.276 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 : 41663 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 41663 -405.12359 -405.12359 -11.938766 66.946528 -46.623128 -56.1397 -405.12359 0 41700 -405.1236 -405.1236 -1.4945001 -2.7342561 -1.1108874 -0.6383569 -405.1236 0 41800 -405.1236 -405.1236 -0.43050812 -1.0761002 -0.947935 0.73251087 -405.1236 0 41900 -405.1236 -405.1236 0.09817977 0.16328298 -0.17588193 0.30713827 -405.1236 0 42000 -405.1236 -405.1236 -0.02497592 -0.046485184 -0.017939743 -0.010502835 -405.1236 0 42100 -405.1236 -405.1236 -0.00013483057 -0.00042802482 -0.00050320386 0.00052673698 -405.1236 0 42200 -405.1236 -405.1236 -2.28958e-08 1.2265856e-07 1.2595584e-07 -3.173018e-07 -405.1236 0 42300 -405.1236 -405.1236 -3.5808715e-08 2.5008505e-08 -1.193577e-07 -1.3076949e-08 -405.1236 0 42384 -405.1236 -405.1236 3.9102553e-09 -3.2848437e-09 -2.6037987e-09 1.7619408e-08 -405.1236 0 Loop time of 14.4367 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 = -405.123592644 -405.123604012 -405.123604012 Force two-norm initial, final = 0.0860909 1.63301e-11 Force max component initial, final = 0.0571504 1.50414e-11 Final line search alpha, max atom move = 1 1.50414e-11 Iterations, force evaluations = 721 1442 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.088 | 13.088 | 13.088 | 0.0 | 90.66 Neigh | 0.0030022 | 0.0030022 | 0.0030022 | 0.0 | 0.02 Comm | 0.42442 | 0.42442 | 0.42442 | 0.0 | 2.94 Output | 0.00032425 | 0.00032425 | 0.00032425 | 0.0 | 0.00 Modify | 0.017977 | 0.017977 | 0.017977 | 0.0 | 0.12 Other | | 0.9026 | | | 6.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7441 ave 7441 max 7441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43416 ave 43416 max 43416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43416 Ave neighs/atom = 374.276 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 : 42384 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 42384 -405.13034 -405.13034 -12.507354 70.777043 -49.454558 -58.844545 -405.13034 0 42400 -405.13035 -405.13035 3.1826809 2.6066739 4.8154549 2.1259138 -405.13035 0 42500 -405.13035 -405.13035 0.70437963 0.38962495 -0.85619387 2.5797078 -405.13035 0 42600 -405.13035 -405.13035 0.0078633379 -0.042801991 -0.051887166 0.11827917 -405.13035 0 42700 -405.13035 -405.13035 0.018123516 0.048926363 0.082157448 -0.076713264 -405.13035 0 42800 -405.13035 -405.13035 -0.00025514566 -0.0052567554 -0.006212035 0.010703353 -405.13035 0 42900 -405.13035 -405.13035 -1.8197313e-05 -3.8034169e-05 -4.0393978e-05 2.3836208e-05 -405.13035 0 43000 -405.13035 -405.13035 -5.8665719e-07 -6.048973e-07 -1.055023e-06 -1.0005123e-07 -405.13035 0 43100 -405.13035 -405.13035 9.7936371e-09 4.805337e-09 1.6012701e-08 8.5628736e-09 -405.13035 0 43169 -405.13035 -405.13035 3.4325065e-09 1.7329112e-08 8.4095309e-09 -1.5441124e-08 -405.13035 0 Loop time of 15.6783 on 1 procs for 785 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.130335119 -405.130347639 -405.130347639 Force two-norm initial, final = 0.0908113 2.41982e-11 Force max component initial, final = 0.0604199 1.47926e-11 Final line search alpha, max atom move = 1 1.47926e-11 Iterations, force evaluations = 785 1570 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.119 | 14.119 | 14.119 | 0.0 | 90.06 Neigh | 0.049363 | 0.049363 | 0.049363 | 0.0 | 0.31 Comm | 0.31132 | 0.31132 | 0.31132 | 0.0 | 1.99 Output | 0.00040007 | 0.00040007 | 0.00040007 | 0.0 | 0.00 Modify | 0.0017707 | 0.0017707 | 0.0017707 | 0.0 | 0.01 Other | | 1.196 | | | 7.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7441 ave 7441 max 7441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43416 ave 43416 max 43416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43416 Ave neighs/atom = 374.276 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 : 43169 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43169 -405.13739 -405.13739 -19.273316 63.855471 -59.117701 -62.557719 -405.13739 0 43200 -405.1374 -405.1374 -5.8845585 -3.5936573 -7.9688234 -6.0911948 -405.1374 0 43300 -405.1374 -405.1374 -0.92048017 -1.3413796 -0.73418477 -0.6858761 -405.1374 0 43400 -405.1374 -405.1374 0.07464502 0.05077039 0.069817866 0.1033468 -405.1374 0 43500 -405.1374 -405.1374 -0.079029658 -0.0071473858 -0.16204589 -0.067895703 -405.1374 0 43600 -405.1374 -405.1374 0.00072732553 -0.00067610553 -0.0025525772 0.0054106593 -405.1374 0 43690 -405.1374 -405.1374 -0.0060474961 -0.0099437224 -0.0040436605 -0.0041551055 -405.1374 0 Loop time of 10.4754 on 1 procs for 521 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.137388502 -405.137402438 -405.137402438 Force two-norm initial, final = 0.0932588 1.18018e-05 Force max component initial, final = 0.0545107 8.48813e-06 Final line search alpha, max atom move = 1 8.48813e-06 Iterations, force evaluations = 521 1042 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5687 | 9.5687 | 9.5687 | 0.0 | 91.34 Neigh | 0.049439 | 0.049439 | 0.049439 | 0.0 | 0.47 Comm | 0.24032 | 0.24032 | 0.24032 | 0.0 | 2.29 Output | 0.00023985 | 0.00023985 | 0.00023985 | 0.0 | 0.00 Modify | 0.0011351 | 0.0011351 | 0.0011351 | 0.0 | 0.01 Other | | 0.6156 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7441 ave 7441 max 7441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43432 ave 43432 max 43432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43432 Ave neighs/atom = 374.414 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 : 43690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 43690 -405.14472 -405.14472 -13.623171 78.050009 -55.154433 -63.765089 -405.14472 0 43700 -405.14473 -405.14473 0.58095531 -1.8630486 2.0249016 1.5810129 -405.14473 0 43800 -405.14473 -405.14473 0.48020948 0.65493076 -0.47742206 1.2631197 -405.14473 0 43900 -405.14473 -405.14473 -0.10959976 0.015742782 -0.187673 -0.15686906 -405.14473 0 44000 -405.14473 -405.14473 -0.025151438 -0.12507097 0.10078126 -0.051164604 -405.14473 0 44100 -405.14473 -405.14473 0.0023401439 0.011916427 -0.0039754679 -0.00092052706 -405.14473 0 44200 -405.14473 -405.14473 1.2028493e-05 2.8501115e-05 1.4993647e-05 -7.4092821e-06 -405.14473 0 44300 -405.14473 -405.14473 5.770215e-08 2.2193144e-07 -4.5408321e-08 -3.4166637e-09 -405.14473 0 44400 -405.14473 -405.14473 -1.8395851e-08 -3.4418034e-09 -4.4617637e-09 -4.7283987e-08 -405.14473 0 44433 -405.14473 -405.14473 3.2762412e-09 9.078704e-09 6.4134265e-10 1.0867679e-10 -405.14473 0 Loop time of 14.8884 on 1 procs for 743 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.144715201 -405.14473001 -405.14473001 Force two-norm initial, final = 0.0997973 8.30923e-12 Force max component initial, final = 0.066627 7.74961e-12 Final line search alpha, max atom move = 1 7.74961e-12 Iterations, force evaluations = 743 1486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.651 | 13.651 | 13.651 | 0.0 | 91.69 Neigh | 0.002851 | 0.002851 | 0.002851 | 0.0 | 0.02 Comm | 0.34063 | 0.34063 | 0.34063 | 0.0 | 2.29 Output | 0.00038004 | 0.00038004 | 0.00038004 | 0.0 | 0.00 Modify | 0.0017419 | 0.0017419 | 0.0017419 | 0.0 | 0.01 Other | | 0.8919 | | | 5.99 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7441 ave 7441 max 7441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43448 ave 43448 max 43448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43448 Ave neighs/atom = 374.552 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 : 44433 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 44433 -405.15229 -405.15229 -14.068229 81.614701 -57.891777 -65.927612 -405.15229 0 44500 -405.15231 -405.15231 -2.0232566 0.70679844 -5.7112419 -1.0653262 -405.15231 0 44600 -405.15231 -405.15231 -0.040488166 0.72632118 -0.62664186 -0.22114382 -405.15231 0 44700 -405.15231 -405.15231 0.00107561 -0.038556186 0.14271187 -0.10092886 -405.15231 0 44800 -405.15231 -405.15231 -0.086015606 -0.032984861 -0.09075007 -0.13431189 -405.15231 0 44900 -405.15231 -405.15231 -0.019152811 -0.031145721 -0.022995844 -0.0033168673 -405.15231 0 45000 -405.15231 -405.15231 -0.0063550324 -0.0056581707 -0.0054232525 -0.0079836738 -405.15231 0 45100 -405.15231 -405.15231 -0.013871798 -0.011863934 -0.015227803 -0.014523659 -405.15231 0 45200 -405.15231 -405.15231 3.9959847e-06 7.1749727e-05 -2.0047105e-05 -3.9714667e-05 -405.15231 0 45300 -405.15231 -405.15231 1.6715067e-07 -1.1298149e-06 5.136883e-07 1.1175786e-06 -405.15231 0 45381 -405.15231 -405.15231 -1.9774964e-08 -4.771696e-08 -8.6135685e-09 -2.9943651e-09 -405.15231 0 Loop time of 19.0248 on 1 procs for 948 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.152291581 -405.152307481 -405.152307481 Force two-norm initial, final = 0.104055 4.27833e-11 Force max component initial, final = 0.0696692 4.07309e-11 Final line search alpha, max atom move = 1 4.07309e-11 Iterations, force evaluations = 948 1896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.214 | 17.214 | 17.214 | 0.0 | 90.48 Neigh | 0.062858 | 0.062858 | 0.062858 | 0.0 | 0.33 Comm | 0.47282 | 0.47282 | 0.47282 | 0.0 | 2.49 Output | 0.00042844 | 0.00042844 | 0.00042844 | 0.0 | 0.00 Modify | 0.0021329 | 0.0021329 | 0.0021329 | 0.0 | 0.01 Other | | 1.272 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7441 ave 7441 max 7441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43488 ave 43488 max 43488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43488 Ave neighs/atom = 374.897 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 : 45381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45381 -405.16014 -405.16014 -33.13462 61.358866 -61.878218 -98.884507 -405.16014 0 45400 -405.16016 -405.16016 13.988396 16.791202 26.101608 -0.92762237 -405.16016 0 45500 -405.16017 -405.16017 -1.9039522 1.081903 -2.8420985 -3.951661 -405.16017 0 45600 -405.16017 -405.16017 -0.16259061 0.67521569 -0.45841053 -0.70457699 -405.16017 0 45700 -405.16017 -405.16017 0.093868277 0.11567479 -0.13382673 0.29975676 -405.16017 0 45800 -405.16017 -405.16017 -0.076648398 0.0086741414 -0.073873392 -0.16474594 -405.16017 0 45900 -405.16017 -405.16017 0.0054129454 -0.039214094 -0.0076436842 0.063096614 -405.16017 0 45955 -405.16017 -405.16017 -0.032257615 -0.046857321 -0.020831939 -0.029083586 -405.16017 0 Loop time of 11.5631 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 = -405.160142503 -405.16016578 -405.16016578 Force two-norm initial, final = 0.114418 5.34362e-05 Force max component initial, final = 0.0844105 3.99964e-05 Final line search alpha, max atom move = 1 3.99964e-05 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.389 | 10.389 | 10.389 | 0.0 | 89.84 Neigh | 0.11223 | 0.11223 | 0.11223 | 0.0 | 0.97 Comm | 0.26142 | 0.26142 | 0.26142 | 0.0 | 2.26 Output | 0.00029302 | 0.00029302 | 0.00029302 | 0.0 | 0.00 Modify | 0.0012958 | 0.0012958 | 0.0012958 | 0.0 | 0.01 Other | | 0.799 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7442 ave 7442 max 7442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43488 ave 43488 max 43488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43488 Ave neighs/atom = 374.897 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 : 45955 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 45955 -405.16823 -405.16823 -2.8343335 108.37299 -55.78212 -61.093875 -405.16823 0 46000 -405.16824 -405.16824 -3.4782514 -8.2255957 3.6836946 -5.8928531 -405.16824 0 46100 -405.16824 -405.16824 0.17274808 0.092132526 1.6583539 -1.2322422 -405.16824 0 46200 -405.16824 -405.16824 -0.1179032 -0.075881715 0.11695849 -0.39478638 -405.16824 0 46300 -405.16824 -405.16824 -0.040310206 -0.052338197 0.029311477 -0.097903898 -405.16824 0 46400 -405.16824 -405.16824 -0.012179248 -0.050551279 0.032128909 -0.018115373 -405.16824 0 46500 -405.16824 -405.16824 0.0012899832 -0.0037667731 0.0085024632 -0.00086574039 -405.16824 0 46545 -405.16824 -405.16824 -0.0017371825 -0.0050835805 0.00085160059 -0.00097956761 -405.16824 0 Loop time of 11.9341 on 1 procs for 590 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.16822616 -405.168242726 -405.168242726 Force two-norm initial, final = 0.118012 6.89628e-06 Force max component initial, final = 0.0925078 4.33914e-06 Final line search alpha, max atom move = 1 4.33914e-06 Iterations, force evaluations = 590 1180 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.852 | 10.852 | 10.852 | 0.0 | 90.94 Neigh | 0.057939 | 0.057939 | 0.057939 | 0.0 | 0.49 Comm | 0.25923 | 0.25923 | 0.25923 | 0.0 | 2.17 Output | 0.00032425 | 0.00032425 | 0.00032425 | 0.0 | 0.00 Modify | 0.0013537 | 0.0013537 | 0.0013537 | 0.0 | 0.01 Other | | 0.7629 | | | 6.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7442 ave 7442 max 7442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43488 ave 43488 max 43488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43488 Ave neighs/atom = 374.897 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 : 46545 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46545 -405.17651 -405.17651 -15.546267 91.206008 -66.050664 -71.794144 -405.17651 0 46600 -405.17653 -405.17653 -3.4773197 -4.6856452 -5.6925345 -0.0537795 -405.17653 0 46700 -405.17653 -405.17653 -0.93322357 0.056943587 -3.5022526 0.64563835 -405.17653 0 46800 -405.17653 -405.17653 0.54186643 0.59011056 0.59702641 0.43846234 -405.17653 0 46900 -405.17653 -405.17653 0.0015584979 0.0024726466 0.0013125506 0.00089029652 -405.17653 0 46966 -405.17653 -405.17653 0.00059672843 -7.3168112e-05 0.00041702537 0.001446328 -405.17653 0 Loop time of 8.50847 on 1 procs for 421 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.176508225 -405.176527194 -405.176527194 Force two-norm initial, final = 0.115855 1.31043e-06 Force max component initial, final = 0.0778538 1.23461e-06 Final line search alpha, max atom move = 1 1.23461e-06 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7173 | 7.7173 | 7.7173 | 0.0 | 90.70 Neigh | 0.0085928 | 0.0085928 | 0.0085928 | 0.0 | 0.10 Comm | 0.23638 | 0.23638 | 0.23638 | 0.0 | 2.78 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.00 Modify | 0.00099254 | 0.00099254 | 0.00099254 | 0.0 | 0.01 Other | | 0.545 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7442 ave 7442 max 7442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43488 ave 43488 max 43488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43488 Ave neighs/atom = 374.897 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 : 46966 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 46966 -405.18494 -405.18494 -15.806577 94.306174 -68.629561 -73.096342 -405.18494 0 47000 -405.18496 -405.18496 -4.1420589 -0.17568003 -4.8269131 -7.4235835 -405.18496 0 47100 -405.18496 -405.18496 -2.5514061 -1.2017287 -5.2722704 -1.1802193 -405.18496 0 47200 -405.18496 -405.18496 0.10488876 0.080995275 0.065486177 0.16818482 -405.18496 0 47300 -405.18496 -405.18496 0.097818369 0.093004 0.048104361 0.15234675 -405.18496 0 47400 -405.18496 -405.18496 -0.021493275 0.018060198 -0.030862048 -0.051677976 -405.18496 0 47500 -405.18496 -405.18496 -0.012366418 -0.010801088 -0.0074974534 -0.018800711 -405.18496 0 47600 -405.18496 -405.18496 -0.0017501793 -0.00097817396 -0.0084470815 0.0041747177 -405.18496 0 47700 -405.18496 -405.18496 -2.5068871e-05 -1.1946419e-07 -5.1164134e-05 -2.3923016e-05 -405.18496 0 47800 -405.18496 -405.18496 -2.168392e-07 1.5734346e-06 -1.3901946e-06 -8.3375752e-07 -405.18496 0 47848 -405.18496 -405.18496 -1.6851673e-08 -6.2127199e-09 1.4532512e-08 -5.8874812e-08 -405.18496 0 Loop time of 17.7278 on 1 procs for 882 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.184943647 -405.184963457 -405.184963457 Force two-norm initial, final = 0.119364 5.30113e-11 Force max component initial, final = 0.0804992 5.02559e-11 Final line search alpha, max atom move = 1 5.02559e-11 Iterations, force evaluations = 882 1764 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.181 | 16.181 | 16.181 | 0.0 | 91.28 Neigh | 0.052268 | 0.052268 | 0.052268 | 0.0 | 0.29 Comm | 0.29152 | 0.29152 | 0.29152 | 0.0 | 1.64 Output | 0.00045514 | 0.00045514 | 0.00045514 | 0.0 | 0.00 Modify | 0.0020149 | 0.0020149 | 0.0020149 | 0.0 | 0.01 Other | | 1.2 | | | 6.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7442 ave 7442 max 7442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43492 ave 43492 max 43492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43492 Ave neighs/atom = 374.931 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 : 47848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 47848 -405.1935 -405.1935 -16.016981 97.269978 -71.160607 -74.160315 -405.1935 0 47900 -405.19352 -405.19352 -0.46306179 3.9966656 0.45484979 -5.8407007 -405.19352 0 48000 -405.19352 -405.19352 0.71870943 -1.1598662 -0.65976629 3.9757608 -405.19352 0 48100 -405.19352 -405.19352 0.11506146 -0.019572971 0.18488599 0.17987137 -405.19352 0 48200 -405.19352 -405.19352 0.0088332507 0.010410381 0.030369236 -0.014279865 -405.19352 0 48300 -405.19352 -405.19352 0.0002183182 0.00046282266 -4.8365838e-05 0.00024049778 -405.19352 0 48400 -405.19352 -405.19352 -1.2568402e-08 2.684882e-07 -2.4617216e-09 -3.0373169e-07 -405.19352 0 48436 -405.19352 -405.19352 1.3575727e-08 1.4264285e-08 1.3879362e-08 1.2583532e-08 -405.19352 0 Loop time of 11.7725 on 1 procs for 588 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.193503275 -405.193523826 -405.193523826 Force two-norm initial, final = 0.122664 2.87008e-11 Force max component initial, final = 0.0830281 1.2175e-11 Final line search alpha, max atom move = 1 1.2175e-11 Iterations, force evaluations = 588 1176 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.589 | 10.589 | 10.589 | 0.0 | 89.95 Neigh | 0.049438 | 0.049438 | 0.049438 | 0.0 | 0.42 Comm | 0.29891 | 0.29891 | 0.29891 | 0.0 | 2.54 Output | 0.00031066 | 0.00031066 | 0.00031066 | 0.0 | 0.00 Modify | 0.0013125 | 0.0013125 | 0.0013125 | 0.0 | 0.01 Other | | 0.8337 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7442 ave 7442 max 7442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43498 ave 43498 max 43498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43498 Ave neighs/atom = 374.983 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 : 48436 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48436 -405.20216 -405.20216 -16.171788 100.09575 -73.640321 -74.970793 -405.20216 0 48500 -405.20218 -405.20218 -3.1843756 -3.5701985 -9.9139837 3.9310555 -405.20218 0 48600 -405.20218 -405.20218 -0.33250524 -0.3906475 0.15554081 -0.76240903 -405.20218 0 48700 -405.20218 -405.20218 0.10869214 0.053298429 0.25283109 0.019946904 -405.20218 0 48800 -405.20218 -405.20218 0.0024325166 0.0028101293 0.0027193923 0.0017680282 -405.20218 0 48900 -405.20218 -405.20218 -5.5150064e-09 -1.9977693e-07 2.9913524e-07 -1.1590333e-07 -405.20218 0 48998 -405.20218 -405.20218 -2.1198899e-09 -1.8748464e-09 -4.2947043e-09 -1.9011885e-10 -405.20218 0 Loop time of 11.2676 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 = -405.202158209 -405.202179392 -405.202179392 Force two-norm initial, final = 0.125749 4.59591e-12 Force max component initial, final = 0.0854391 3.66593e-12 Final line search alpha, max atom move = 1 3.66593e-12 Iterations, force evaluations = 562 1124 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.221 | 10.221 | 10.221 | 0.0 | 90.71 Neigh | 0.026057 | 0.026057 | 0.026057 | 0.0 | 0.23 Comm | 0.22285 | 0.22285 | 0.22285 | 0.0 | 1.98 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.00 Modify | 0.0012767 | 0.0012767 | 0.0012767 | 0.0 | 0.01 Other | | 0.7963 | | | 7.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43498 ave 43498 max 43498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43498 Ave neighs/atom = 374.983 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 : 48998 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 48998 -405.21088 -405.21088 -16.269482 102.77702 -76.065975 -75.519492 -405.21088 0 49000 -405.21088 -405.21088 -12.403572 -23.711818 -8.0219602 -5.4769384 -405.21088 0 49100 -405.2109 -405.2109 2.7546405 3.5465804 -0.068615431 4.7859566 -405.2109 0 49200 -405.2109 -405.2109 -0.010361811 0.050494407 0.007491168 -0.089071008 -405.2109 0 49300 -405.2109 -405.2109 -0.12195524 -0.098398236 -0.012365339 -0.25510213 -405.2109 0 49400 -405.2109 -405.2109 -0.017525455 0.0158984 0.039578178 -0.10805294 -405.2109 0 49500 -405.2109 -405.2109 -9.6858696e-05 0.00051619077 0.0019852929 -0.0027920598 -405.2109 0 49600 -405.2109 -405.2109 6.8489597e-07 1.9642811e-05 -1.1338102e-05 -6.2500209e-06 -405.2109 0 49700 -405.2109 -405.2109 8.6809203e-06 1.2845781e-05 8.0366261e-07 1.2393317e-05 -405.2109 0 49800 -405.2109 -405.2109 -2.8434634e-09 5.8852854e-09 -1.2173487e-08 -2.2421889e-09 -405.2109 0 49900 -405.2109 -405.2109 -4.7899585e-08 -6.0524464e-09 -1.8366215e-08 -1.192801e-07 -405.2109 0 49985 -405.2109 -405.2109 -1.4994217e-09 -4.7532095e-10 -2.098159e-09 -1.9247852e-09 -405.2109 0 Loop time of 19.8036 on 1 procs for 987 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.21087835 -405.210900048 -405.210900048 Force two-norm initial, final = 0.128612 3.6558e-12 Force max component initial, final = 0.0877267 1.79096e-12 Final line search alpha, max atom move = 1 1.79096e-12 Iterations, force evaluations = 987 1974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.866 | 17.866 | 17.866 | 0.0 | 90.22 Neigh | 0.048137 | 0.048137 | 0.048137 | 0.0 | 0.24 Comm | 0.44258 | 0.44258 | 0.44258 | 0.0 | 2.23 Output | 0.00046778 | 0.00046778 | 0.00046778 | 0.0 | 0.00 Modify | 0.0022781 | 0.0022781 | 0.0022781 | 0.0 | 0.01 Other | | 1.444 | | | 7.29 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43514 ave 43514 max 43514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43514 Ave neighs/atom = 375.121 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 : 49985 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 49985 -405.21963 -405.21963 -16.308004 105.30723 -78.434326 -75.796911 -405.21963 0 50000 -405.21965 -405.21965 -2.2013652 -8.0206406 -1.5584552 2.9750002 -405.21965 0 50100 -405.21965 -405.21965 1.1441198 -0.49927441 2.4324934 1.4991404 -405.21965 0 50200 -405.21965 -405.21965 -0.14807471 -0.085331273 -0.14183716 -0.2170557 -405.21965 0 50300 -405.21965 -405.21965 0.012117139 0.0094023736 0.029174301 -0.0022252574 -405.21965 0 50400 -405.21965 -405.21965 -2.8355905e-06 3.6217899e-05 -5.3113037e-05 8.3883668e-06 -405.21965 0 50500 -405.21965 -405.21965 1.0079008e-06 8.1441079e-07 9.9556213e-07 1.2137295e-06 -405.21965 0 50600 -405.21965 -405.21965 -1.2163926e-08 -9.5246415e-09 -1.1208975e-08 -1.5758162e-08 -405.21965 0 50616 -405.21965 -405.21965 3.4611725e-10 -7.491217e-10 -6.1441098e-10 2.4018844e-09 -405.21965 0 Loop time of 12.7326 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 = -405.21963242 -405.219654505 -405.219654505 Force two-norm initial, final = 0.131246 4.33946e-12 Force max component initial, final = 0.0898853 2.05017e-12 Final line search alpha, max atom move = 1 2.05017e-12 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.479 | 11.479 | 11.479 | 0.0 | 90.15 Neigh | 0.098891 | 0.098891 | 0.098891 | 0.0 | 0.78 Comm | 0.45404 | 0.45404 | 0.45404 | 0.0 | 3.57 Output | 0.00037646 | 0.00037646 | 0.00037646 | 0.0 | 0.00 Modify | 0.0014665 | 0.0014665 | 0.0014665 | 0.0 | 0.01 Other | | 0.699 | | | 5.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43514 ave 43514 max 43514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43514 Ave neighs/atom = 375.121 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 : 50616 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 50616 -405.2284 -405.2284 -4.026207 127.86586 -73.187498 -66.756988 -405.2284 0 50700 -405.22842 -405.22842 0.94371018 -0.99152524 0.49042706 3.3322287 -405.22842 0 50800 -405.22842 -405.22842 -0.17414055 -0.18020733 -0.35476633 0.012551993 -405.22842 0 50900 -405.22842 -405.22842 0.082504074 -0.00066941662 0.14030292 0.10787872 -405.22842 0 51000 -405.22842 -405.22842 -0.024819481 0.038874747 -0.20682134 0.093488148 -405.22842 0 51100 -405.22842 -405.22842 -0.0030300221 -0.011634788 0.00071559897 0.0018291231 -405.22842 0 51200 -405.22842 -405.22842 0.0031286926 0.0016070855 0.0067795772 0.00099941508 -405.22842 0 51300 -405.22842 -405.22842 -0.0012630495 0.00038962801 -0.0001281334 -0.004050643 -405.22842 0 51400 -405.22842 -405.22842 7.3356584e-08 6.7847649e-07 -8.1842363e-08 -3.7656438e-07 -405.22842 0 51500 -405.22842 -405.22842 -2.6034905e-09 2.3613756e-09 -4.4602863e-09 -5.7115607e-09 -405.22842 0 51556 -405.22842 -405.22842 -2.1158911e-08 -6.7553211e-09 -2.0323794e-08 -3.6397617e-08 -405.22842 0 Loop time of 18.8999 on 1 procs for 940 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.228400763 -405.22842168 -405.22842168 Force two-norm initial, final = 0.139688 3.61603e-11 Force max component initial, final = 0.109139 3.10676e-11 Final line search alpha, max atom move = 1 3.10676e-11 Iterations, force evaluations = 940 1880 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.063 | 17.063 | 17.063 | 0.0 | 90.28 Neigh | 0.092001 | 0.092001 | 0.092001 | 0.0 | 0.49 Comm | 0.32915 | 0.32915 | 0.32915 | 0.0 | 1.74 Output | 0.00042009 | 0.00042009 | 0.00042009 | 0.0 | 0.00 Modify | 0.022583 | 0.022583 | 0.022583 | 0.0 | 0.12 Other | | 1.393 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7443 ave 7443 max 7443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43562 ave 43562 max 43562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43562 Ave neighs/atom = 375.534 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 : 51556 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 51556 -405.23717 -405.23717 -7.1567283 122.05935 -83.085643 -60.443889 -405.23717 0 51600 -405.23719 -405.23719 0.38982921 0.47200293 0.77482542 -0.077340714 -405.23719 0 51700 -405.23719 -405.23719 -0.14446333 0.65859597 -1.1212735 0.029287515 -405.23719 0 51800 -405.23719 -405.23719 0.42136216 0.03068564 0.40024496 0.83315589 -405.23719 0 51900 -405.23719 -405.23719 0.1775116 0.23158193 0.3836917 -0.082738831 -405.23719 0 52000 -405.23719 -405.23719 -0.0043720423 -0.02373549 -0.025285056 0.035904418 -405.23719 0 52025 -405.23719 -405.23719 0.016330903 -0.0010422476 0.01280104 0.037233919 -405.23719 0 Loop time of 9.47056 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 = -405.237168218 -405.237190097 -405.237190097 Force two-norm initial, final = 0.137847 3.61591e-05 Force max component initial, final = 0.104183 3.17811e-05 Final line search alpha, max atom move = 1 3.17811e-05 Iterations, force evaluations = 469 938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5497 | 8.5497 | 8.5497 | 0.0 | 90.28 Neigh | 0.071493 | 0.071493 | 0.071493 | 0.0 | 0.75 Comm | 0.26464 | 0.26464 | 0.26464 | 0.0 | 2.79 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.00 Modify | 0.0010924 | 0.0010924 | 0.0010924 | 0.0 | 0.01 Other | | 0.5834 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43562 ave 43562 max 43562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43562 Ave neighs/atom = 375.534 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 : 52025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52025 -405.24594 -405.24594 -22.679598 103.48977 -85.692087 -85.836478 -405.24594 0 52100 -405.24597 -405.24597 -4.1492715 -6.8557152 -1.6190648 -3.9730344 -405.24597 0 52200 -405.24597 -405.24597 0.93724443 0.25606132 0.49546393 2.060208 -405.24597 0 52300 -405.24597 -405.24597 -0.43052882 0.62105651 -1.4507474 -0.4618956 -405.24597 0 52400 -405.24597 -405.24597 0.24713558 0.27314403 0.043868352 0.42439435 -405.24597 0 52500 -405.24597 -405.24597 0.014347171 -0.033509259 0.0079918583 0.068558915 -405.24597 0 52600 -405.24597 -405.24597 0.0022114303 0.013660026 0.0078160564 -0.014841792 -405.24597 0 52700 -405.24597 -405.24597 0.0020353498 -0.0044608542 0.00088920167 0.009677702 -405.24597 0 52800 -405.24597 -405.24597 4.7788574e-08 1.2120905e-05 -1.5117142e-05 3.1396026e-06 -405.24597 0 52900 -405.24597 -405.24597 1.0364459e-08 6.3896617e-09 -3.4538287e-08 5.9242002e-08 -405.24597 0 52975 -405.24597 -405.24597 1.463712e-08 2.0269439e-08 1.2999288e-08 1.0642632e-08 -405.24597 0 Loop time of 19.1044 on 1 procs for 950 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.245943687 -405.245968684 -405.245968684 Force two-norm initial, final = 0.137814 2.28942e-11 Force max component initial, final = 0.0883314 1.72992e-11 Final line search alpha, max atom move = 1 1.72992e-11 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.243 | 17.243 | 17.243 | 0.0 | 90.26 Neigh | 0.15404 | 0.15404 | 0.15404 | 0.0 | 0.81 Comm | 0.56728 | 0.56728 | 0.56728 | 0.0 | 2.97 Output | 0.00047708 | 0.00047708 | 0.00047708 | 0.0 | 0.00 Modify | 0.018475 | 0.018475 | 0.018475 | 0.0 | 0.10 Other | | 1.121 | | | 5.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43566 ave 43566 max 43566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43566 Ave neighs/atom = 375.569 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 : 52975 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 52975 -405.25462 -405.25462 -16.330761 113.24186 -87.40993 -74.824216 -405.25462 0 53000 -405.25464 -405.25464 -5.6583811 -14.705936 -1.6520945 -0.61711274 -405.25464 0 53100 -405.25465 -405.25465 -2.3079338 -2.5762179 -2.6882758 -1.6593076 -405.25465 0 53200 -405.25465 -405.25465 -0.16497385 -0.090012337 0.44123404 -0.84614325 -405.25465 0 53300 -405.25465 -405.25465 -0.023511104 -0.0030773985 -0.025088521 -0.042367391 -405.25465 0 53341 -405.25465 -405.25465 0.00052718348 -0.00014177259 0.00071986958 0.0010034534 -405.25465 0 Loop time of 7.38017 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 = -405.254623252 -405.25464563 -405.25464563 Force two-norm initial, final = 0.139454 1.86851e-05 Force max component initial, final = 0.096653 4.27467e-06 Final line search alpha, max atom move = 1 4.27467e-06 Iterations, force evaluations = 366 732 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7304 | 6.7304 | 6.7304 | 0.0 | 91.20 Neigh | 0.090341 | 0.090341 | 0.090341 | 0.0 | 1.22 Comm | 0.21098 | 0.21098 | 0.21098 | 0.0 | 2.86 Output | 0.00018883 | 0.00018883 | 0.00018883 | 0.0 | 0.00 Modify | 0.00089765 | 0.00089765 | 0.00089765 | 0.0 | 0.01 Other | | 0.3473 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43557 ave 43557 max 43557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43557 Ave neighs/atom = 375.491 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 : 53341 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 53341 -405.26316 -405.26316 -16.044601 114.92209 -89.440243 -73.615652 -405.26316 0 53400 -405.26318 -405.26318 -1.2362922 0.1417148 -1.1002462 -2.7503451 -405.26318 0 53500 -405.26318 -405.26318 0.040916262 -0.23671845 0.46884794 -0.1093807 -405.26318 0 53600 -405.26318 -405.26318 -0.0048468533 0.030497158 -0.080130156 0.035092438 -405.26318 0 53700 -405.26318 -405.26318 -0.00034186058 0.016338553 -0.019340488 0.0019763536 -405.26318 0 53800 -405.26318 -405.26318 -0.031069579 -0.04050963 -0.039656336 -0.013042772 -405.26318 0 53900 -405.26318 -405.26318 -0.004568026 0.0089472542 0.010588369 -0.033239702 -405.26318 0 54000 -405.26318 -405.26318 0.0031117038 0.0020278433 0.0020130925 0.0052941756 -405.26318 0 54100 -405.26318 -405.26318 1.8109197e-06 4.8682732e-06 2.8586445e-07 2.7862155e-07 -405.26318 0 54185 -405.26318 -405.26318 -2.5497101e-08 -5.0052524e-09 7.5142853e-09 -7.9000336e-08 -405.26318 0 Loop time of 16.9694 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 = -405.26316156 -405.263183593 -405.263183593 Force two-norm initial, final = 0.140865 7.24889e-11 Force max component initial, final = 0.098086 6.74277e-11 Final line search alpha, max atom move = 1 6.74277e-11 Iterations, force evaluations = 844 1688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.392 | 15.392 | 15.392 | 0.0 | 90.71 Neigh | 0.005729 | 0.005729 | 0.005729 | 0.0 | 0.03 Comm | 0.427 | 0.427 | 0.427 | 0.0 | 2.52 Output | 0.020791 | 0.020791 | 0.020791 | 0.0 | 0.12 Modify | 0.0019071 | 0.0019071 | 0.0019071 | 0.0 | 0.01 Other | | 1.122 | | | 6.61 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43557 ave 43557 max 43557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43557 Ave neighs/atom = 375.491 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 : 54185 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54185 -405.27152 -405.27152 -15.68974 116.41244 -91.393466 -72.088196 -405.27152 0 54200 -405.27154 -405.27154 -2.3007095 6.7749886 0.74448167 -14.421599 -405.27154 0 54300 -405.27154 -405.27154 1.6251776 -0.44389995 0.81730306 4.5021297 -405.27154 0 54400 -405.27155 -405.27155 -0.25455931 -1.0599075 0.21818598 0.078043623 -405.27155 0 54500 -405.27155 -405.27155 0.058024587 0.15487341 -0.24542344 0.2646238 -405.27155 0 54572 -405.27155 -405.27155 0.066793761 0.099863708 0.020072894 0.080444683 -405.27155 0 Loop time of 7.76892 on 1 procs for 387 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.271523512 -405.271545078 -405.271545078 Force two-norm initial, final = 0.142027 0.000113559 Force max component initial, final = 0.0993568 8.52264e-05 Final line search alpha, max atom move = 1 8.52264e-05 Iterations, force evaluations = 387 774 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.083 | 7.083 | 7.083 | 0.0 | 91.17 Neigh | 0.038368 | 0.038368 | 0.038368 | 0.0 | 0.49 Comm | 0.15126 | 0.15126 | 0.15126 | 0.0 | 1.95 Output | 0.0002327 | 0.0002327 | 0.0002327 | 0.0 | 0.00 Modify | 0.017116 | 0.017116 | 0.017116 | 0.0 | 0.22 Other | | 0.479 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43557 ave 43557 max 43557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43557 Ave neighs/atom = 375.491 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 : 54572 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 54572 -405.27967 -405.27967 -15.196542 117.80707 -93.244379 -70.152314 -405.27967 0 54600 -405.27969 -405.27969 -5.563748 0.40136986 -18.976582 1.8839676 -405.27969 0 54700 -405.27969 -405.27969 -0.46505809 -0.59137198 -1.1762347 0.37243247 -405.27969 0 54800 -405.27969 -405.27969 0.1043823 0.052628256 0.3037023 -0.043183657 -405.27969 0 54900 -405.27969 -405.27969 -0.068585502 -0.16820363 -0.074041798 0.036488927 -405.27969 0 55000 -405.27969 -405.27969 -1.7101792e-06 -9.4105186e-05 9.0194931e-06 7.9955156e-05 -405.27969 0 55020 -405.27969 -405.27969 -1.9347127e-05 -8.005213e-06 9.8660035e-06 -5.9902172e-05 -405.27969 0 Loop time of 8.97861 on 1 procs for 448 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.279670845 -405.279691771 -405.279691771 Force two-norm initial, final = 0.142956 5.24843e-08 Force max component initial, final = 0.100546 5.1126e-08 Final line search alpha, max atom move = 1 5.1126e-08 Iterations, force evaluations = 448 896 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0053 | 8.0053 | 8.0053 | 0.0 | 89.16 Neigh | 0.045245 | 0.045245 | 0.045245 | 0.0 | 0.50 Comm | 0.29505 | 0.29505 | 0.29505 | 0.0 | 3.29 Output | 0.020711 | 0.020711 | 0.020711 | 0.0 | 0.23 Modify | 0.00099421 | 0.00099421 | 0.00099421 | 0.0 | 0.01 Other | | 0.6113 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7424 ave 7424 max 7424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43557 ave 43557 max 43557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43557 Ave neighs/atom = 375.491 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 : 55020 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55020 -405.28756 -405.28756 -14.764659 118.79966 -95.049451 -68.044181 -405.28756 0 55100 -405.28758 -405.28758 0.2374943 2.716723 -5.4801228 3.4758826 -405.28758 0 55200 -405.28758 -405.28758 -1.0577113 -1.8445963 -0.84723186 -0.48130575 -405.28758 0 55300 -405.28758 -405.28758 0.11631383 0.094395722 0.16402949 0.090516287 -405.28758 0 55387 -405.28758 -405.28758 -0.00011910481 -0.00028415027 0.0054897035 -0.0055628676 -405.28758 0 Loop time of 7.39891 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 = -405.287564446 -405.287584627 -405.287584627 Force two-norm initial, final = 0.143591 1.86358e-05 Force max component initial, final = 0.101392 4.74781e-06 Final line search alpha, max atom move = 1 4.74781e-06 Iterations, force evaluations = 367 734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6702 | 6.6702 | 6.6702 | 0.0 | 90.15 Neigh | 0.066776 | 0.066776 | 0.066776 | 0.0 | 0.90 Comm | 0.18624 | 0.18624 | 0.18624 | 0.0 | 2.52 Output | 0.00016189 | 0.00016189 | 0.00016189 | 0.0 | 0.00 Modify | 0.00083351 | 0.00083351 | 0.00083351 | 0.0 | 0.01 Other | | 0.4747 | | | 6.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7424 ave 7424 max 7424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43557 ave 43557 max 43557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43557 Ave neighs/atom = 375.491 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 : 55387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55387 -405.29516 -405.29516 -14.192875 119.68502 -96.74031 -65.523337 -405.29516 0 55400 -405.29518 -405.29518 2.4959856 7.2756916 -3.5594386 3.7717037 -405.29518 0 55500 -405.29518 -405.29518 -1.4057623 -0.77576991 -2.0167951 -1.4247219 -405.29518 0 55600 -405.29518 -405.29518 0.13545405 0.16355733 0.21934816 0.023456666 -405.29518 0 55700 -405.29518 -405.29518 -0.0071035574 -0.050791367 0.013361529 0.016119166 -405.29518 0 55800 -405.29518 -405.29518 1.8233574e-06 -4.8669362e-05 -7.5297474e-06 6.1669182e-05 -405.29518 0 55900 -405.29518 -405.29518 -3.9354385e-09 6.6432411e-08 1.743044e-08 -9.5669167e-08 -405.29518 0 55959 -405.29518 -405.29518 3.9638022e-10 -1.7128279e-11 3.6290156e-09 -2.4227466e-09 -405.29518 0 Loop time of 11.4953 on 1 procs for 572 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.295164701 -405.295183965 -405.295183965 Force two-norm initial, final = 0.143999 6.74281e-12 Force max component initial, final = 0.102147 3.09735e-12 Final line search alpha, max atom move = 1 3.09735e-12 Iterations, force evaluations = 572 1144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.401 | 10.401 | 10.401 | 0.0 | 90.48 Neigh | 0.028876 | 0.028876 | 0.028876 | 0.0 | 0.25 Comm | 0.3468 | 0.3468 | 0.3468 | 0.0 | 3.02 Output | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.00 Modify | 0.0012925 | 0.0012925 | 0.0012925 | 0.0 | 0.01 Other | | 0.7169 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43557 ave 43557 max 43557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43557 Ave neighs/atom = 375.491 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 : 55959 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 55959 -405.30243 -405.30243 -13.546702 120.35729 -98.348635 -62.648764 -405.30243 0 56000 -405.30245 -405.30245 -2.9563204 -5.3466652 7.4540099 -10.976306 -405.30245 0 56100 -405.30245 -405.30245 0.09564526 -0.13572515 -0.27261436 0.69527528 -405.30245 0 56200 -405.30245 -405.30245 0.048756285 0.097160251 0.19006921 -0.14096061 -405.30245 0 56300 -405.30245 -405.30245 -0.03051999 -0.040682413 -0.044076339 -0.0068012189 -405.30245 0 56400 -405.30245 -405.30245 0.00046337412 0.00068827758 0.00024363351 0.00045821127 -405.30245 0 56500 -405.30245 -405.30245 -1.1299797e-07 1.2909067e-07 -1.2968963e-07 -3.3839495e-07 -405.30245 0 56567 -405.30245 -405.30245 1.6989561e-08 1.0526743e-07 2.1359044e-08 -7.5657788e-08 -405.30245 0 Loop time of 12.2327 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 = -405.302431287 -405.302449578 -405.302449578 Force two-norm initial, final = 0.144165 1.43889e-10 Force max component initial, final = 0.102719 8.9834e-11 Final line search alpha, max atom move = 1 8.9834e-11 Iterations, force evaluations = 608 1216 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.793 | 10.793 | 10.793 | 0.0 | 88.23 Neigh | 0.069814 | 0.069814 | 0.069814 | 0.0 | 0.57 Comm | 0.34547 | 0.34547 | 0.34547 | 0.0 | 2.82 Output | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.00 Modify | 0.0014012 | 0.0014012 | 0.0014012 | 0.0 | 0.01 Other | | 1.023 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43575 ave 43575 max 43575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43575 Ave neighs/atom = 375.647 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 : 56567 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 56567 -405.30932 -405.30932 -12.826014 120.81176 -99.855397 -59.4344 -405.30932 0 56600 -405.30934 -405.30934 -0.30544093 -1.870894 -1.2032239 2.1577951 -405.30934 0 56700 -405.30934 -405.30934 0.20416142 -0.98374709 1.5104141 0.085817284 -405.30934 0 56800 -405.30934 -405.30934 0.016228879 0.080094835 0.05511712 -0.086525317 -405.30934 0 56900 -405.30934 -405.30934 -0.1596978 -0.25426044 -0.18600008 -0.038832862 -405.30934 0 57000 -405.30934 -405.30934 -0.039702716 -0.05233835 -0.029810415 -0.036959383 -405.30934 0 57100 -405.30934 -405.30934 -7.9531244e-05 0.0024703038 0.0015585269 -0.0042674245 -405.30934 0 57170 -405.30934 -405.30934 -0.005220028 -0.003980641 0.013632012 -0.025311455 -405.30934 0 Loop time of 12.1788 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 = -405.30932366 -405.309340852 -405.309340852 Force two-norm initial, final = 0.144094 2.60244e-05 Force max component initial, final = 0.103106 2.16022e-05 Final line search alpha, max atom move = 1 2.16022e-05 Iterations, force evaluations = 603 1206 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.994 | 10.994 | 10.994 | 0.0 | 90.27 Neigh | 0.031902 | 0.031902 | 0.031902 | 0.0 | 0.26 Comm | 0.30866 | 0.30866 | 0.30866 | 0.0 | 2.53 Output | 0.00030112 | 0.00030112 | 0.00030112 | 0.0 | 0.00 Modify | 0.001368 | 0.001368 | 0.001368 | 0.0 | 0.01 Other | | 0.8422 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43575 ave 43575 max 43575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43575 Ave neighs/atom = 375.647 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 : 57170 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57170 -405.3158 -405.3158 -12.035491 121.03973 -101.24872 -55.897484 -405.3158 0 57200 -405.31582 -405.31582 -0.39997327 -2.5867074 2.8261955 -1.439408 -405.31582 0 57300 -405.31582 -405.31582 -0.85987076 -1.4155556 -1.2248526 0.060795993 -405.31582 0 57400 -405.31582 -405.31582 -0.21089469 -0.035424695 -0.45199575 -0.14526361 -405.31582 0 57500 -405.31582 -405.31582 0.023161436 0.031814877 0.018460335 0.019209095 -405.31582 0 57600 -405.31582 -405.31582 0.00099205336 0.0006923733 0.00078643675 0.00149735 -405.31582 0 57700 -405.31582 -405.31582 -6.9265926e-06 -4.4646155e-05 -2.6148433e-06 2.648122e-05 -405.31582 0 57800 -405.31582 -405.31582 1.2670902e-06 5.0499199e-07 9.337523e-07 2.3625263e-06 -405.31582 0 57827 -405.31582 -405.31582 4.6524904e-08 5.7421474e-08 4.8536018e-08 3.3617221e-08 -405.31582 0 Loop time of 13.2089 on 1 procs for 657 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.315800887 -405.315816893 -405.315816893 Force two-norm initial, final = 0.143794 8.23818e-11 Force max component initial, final = 0.1033 4.90019e-11 Final line search alpha, max atom move = 1 4.90019e-11 Iterations, force evaluations = 657 1314 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.002 | 12.002 | 12.002 | 0.0 | 90.87 Neigh | 0.069776 | 0.069776 | 0.069776 | 0.0 | 0.53 Comm | 0.27241 | 0.27241 | 0.27241 | 0.0 | 2.06 Output | 0.00035524 | 0.00035524 | 0.00035524 | 0.0 | 0.00 Modify | 0.0015342 | 0.0015342 | 0.0015342 | 0.0 | 0.01 Other | | 0.8624 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7424 ave 7424 max 7424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43575 ave 43575 max 43575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43575 Ave neighs/atom = 375.647 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 : 57827 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 57827 -405.32183 -405.32183 -1.9740759 133.50115 -102.56587 -36.857502 -405.32183 0 57900 -405.32185 -405.32185 0.1074895 0.54740558 0.83526488 -1.060202 -405.32185 0 58000 -405.32185 -405.32185 -0.024247647 0.10274268 -0.004978388 -0.17050724 -405.32185 0 58100 -405.32185 -405.32185 -0.0073284666 -0.05580842 -0.075688856 0.10951188 -405.32185 0 58102 -405.32185 -405.32185 -0.013593962 -0.013073945 -0.01133837 -0.016369571 -405.32185 0 Loop time of 5.54855 on 1 procs for 275 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.321834004 -405.321847695 -405.321847695 Force two-norm initial, final = 0.147806 2.56591e-05 Force max component initial, final = 0.113934 1.39704e-05 Final line search alpha, max atom move = 1 1.39704e-05 Iterations, force evaluations = 275 550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0532 | 5.0532 | 5.0532 | 0.0 | 91.07 Neigh | 0.025989 | 0.025989 | 0.025989 | 0.0 | 0.47 Comm | 0.11316 | 0.11316 | 0.11316 | 0.0 | 2.04 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.00 Modify | 0.00061083 | 0.00061083 | 0.00061083 | 0.0 | 0.01 Other | | 0.3554 | | | 6.41 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7424 ave 7424 max 7424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43567 ave 43567 max 43567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43567 Ave neighs/atom = 375.578 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 : 58102 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58102 -405.32738 -405.32738 -10.337391 120.6564 -103.7423 -47.926272 -405.32738 0 58200 -405.3274 -405.3274 -0.64735283 -1.4129483 -2.8883297 2.3592196 -405.3274 0 58300 -405.3274 -405.3274 0.10967148 0.0026209825 0.15064728 0.17574619 -405.3274 0 58400 -405.3274 -405.3274 0.055574844 0.070735499 0.11403066 -0.018041624 -405.3274 0 58500 -405.3274 -405.3274 -0.31933376 -0.41371275 -0.30398724 -0.24030128 -405.3274 0 58597 -405.3274 -405.3274 -0.00021472165 -0.00064474918 -0.00019311781 0.00019370205 -405.3274 0 Loop time of 9.94472 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 = -405.327382671 -405.327396204 -405.327396204 Force two-norm initial, final = 0.142514 1.44107e-06 Force max component initial, final = 0.102971 5.50206e-07 Final line search alpha, max atom move = 1 5.50206e-07 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0521 | 9.0521 | 9.0521 | 0.0 | 91.02 Neigh | 0.046452 | 0.046452 | 0.046452 | 0.0 | 0.47 Comm | 0.17699 | 0.17699 | 0.17699 | 0.0 | 1.78 Output | 0.0002172 | 0.0002172 | 0.0002172 | 0.0 | 0.00 Modify | 0.0011737 | 0.0011737 | 0.0011737 | 0.0 | 0.01 Other | | 0.6678 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7434 ave 7434 max 7434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43567 ave 43567 max 43567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43567 Ave neighs/atom = 375.578 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 : 58597 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 58597 -405.33239 -405.33239 -9.302467 120.21056 -104.81889 -43.299068 -405.33239 0 58600 -405.3324 -405.3324 4.1136525 15.211362 19.460209 -22.330614 -405.3324 0 58700 -405.33241 -405.33241 0.098025751 2.6551453 -0.12403187 -2.2370362 -405.33241 0 58800 -405.33241 -405.33241 0.28171243 0.17929033 0.35851179 0.30733517 -405.33241 0 58900 -405.33241 -405.33241 -0.013454757 0.092491548 -0.044048978 -0.08880684 -405.33241 0 59000 -405.33241 -405.33241 0.022869266 0.0090625086 -0.030557984 0.090103273 -405.33241 0 59100 -405.33241 -405.33241 -0.0050602154 -0.00445088 7.8066826e-05 -0.010807833 -405.33241 0 59200 -405.33241 -405.33241 6.2972864e-06 9.9574876e-06 -9.6837352e-06 1.8618107e-05 -405.33241 0 59206 -405.33241 -405.33241 3.2160841e-05 -7.0801605e-06 2.3674739e-05 7.9887946e-05 -405.33241 0 Loop time of 12.2098 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 = -405.332394199 -405.332406455 -405.332406455 Force two-norm initial, final = 0.141611 7.49017e-08 Force max component initial, final = 0.10259 6.81787e-08 Final line search alpha, max atom move = 1 6.81787e-08 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.197 | 11.197 | 11.197 | 0.0 | 91.71 Neigh | 0.062981 | 0.062981 | 0.062981 | 0.0 | 0.52 Comm | 0.16973 | 0.16973 | 0.16973 | 0.0 | 1.39 Output | 0.00034547 | 0.00034547 | 0.00034547 | 0.0 | 0.00 Modify | 0.0014346 | 0.0014346 | 0.0014346 | 0.0 | 0.01 Other | | 0.7782 | | | 6.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7416 ave 7416 max 7416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43559 ave 43559 max 43559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43559 Ave neighs/atom = 375.509 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 : 59206 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59206 -405.33683 -405.33683 -8.2066919 119.51631 -105.79383 -38.342553 -405.33683 0 59300 -405.33684 -405.33684 0.46818332 -2.2135506 1.3797866 2.238314 -405.33684 0 59400 -405.33684 -405.33684 0.1094973 0.08907661 0.023560767 0.21585454 -405.33684 0 59500 -405.33684 -405.33684 0.24052855 0.12382601 0.2560189 0.34174074 -405.33684 0 59600 -405.33684 -405.33684 -0.00034211468 -0.0099912694 0.0018246351 0.0071402903 -405.33684 0 59627 -405.33684 -405.33684 0.00016338496 0.00023231557 0.00067323551 -0.00041539621 -405.33684 0 Loop time of 8.45156 on 1 procs for 421 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.336826947 -405.33683796 -405.33683796 Force two-norm initial, final = 0.140551 2.12572e-06 Force max component initial, final = 0.101997 5.74579e-07 Final line search alpha, max atom move = 1 5.74579e-07 Iterations, force evaluations = 421 842 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6027 | 7.6027 | 7.6027 | 0.0 | 89.96 Neigh | 0.021982 | 0.021982 | 0.021982 | 0.0 | 0.26 Comm | 0.19204 | 0.19204 | 0.19204 | 0.0 | 2.27 Output | 0.00019836 | 0.00019836 | 0.00019836 | 0.0 | 0.00 Modify | 0.00099277 | 0.00099277 | 0.00099277 | 0.0 | 0.01 Other | | 0.6336 | | | 7.50 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7406 ave 7406 max 7406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43559 ave 43559 max 43559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43559 Ave neighs/atom = 375.509 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 : 59627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 59627 -405.34064 -405.34064 -7.0380488 118.58318 -106.65323 -33.044091 -405.34064 0 59700 -405.34065 -405.34065 -0.73720188 -3.7329261 0.78866843 0.73265202 -405.34065 0 59800 -405.34065 -405.34065 -0.035768796 -0.54695103 0.73647594 -0.2968313 -405.34065 0 59900 -405.34065 -405.34065 -0.016266992 -0.03272814 -0.0073648194 -0.0087080162 -405.34065 0 60000 -405.34065 -405.34065 0.00030086278 -0.0015753849 0.0023445884 0.00013338482 -405.34065 0 60065 -405.34065 -405.34065 -3.7744406e-06 -3.8130126e-06 -3.6396745e-06 -3.8706348e-06 -405.34065 0 Loop time of 8.7708 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 = -405.340640919 -405.34065075 -405.34065075 Force two-norm initial, final = 0.139354 6.80871e-09 Force max component initial, final = 0.1012 3.30326e-09 Final line search alpha, max atom move = 1 3.30326e-09 Iterations, force evaluations = 438 876 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0532 | 8.0532 | 8.0532 | 0.0 | 91.82 Neigh | 0.0056469 | 0.0056469 | 0.0056469 | 0.0 | 0.06 Comm | 0.17573 | 0.17573 | 0.17573 | 0.0 | 2.00 Output | 0.0001955 | 0.0001955 | 0.0001955 | 0.0 | 0.00 Modify | 0.00098848 | 0.00098848 | 0.00098848 | 0.0 | 0.01 Other | | 0.5351 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7406 ave 7406 max 7406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43559 ave 43559 max 43559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43559 Ave neighs/atom = 375.509 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 : 60065 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60065 -405.3438 -405.3438 0.33479023 119.59697 -92.304123 -26.288473 -405.3438 0 60100 -405.34381 -405.34381 -0.073442598 -1.4148195 0.80829412 0.38619762 -405.34381 0 60200 -405.34381 -405.34381 0.64493619 1.2104538 0.30121269 0.42314203 -405.34381 0 60300 -405.34381 -405.34381 -0.27963338 -0.3445039 -0.072861146 -0.42153509 -405.34381 0 60400 -405.34381 -405.34381 -0.018106047 -0.054760671 -0.050251785 0.050694315 -405.34381 0 60500 -405.34381 -405.34381 3.3963506e-06 3.8482729e-06 3.9096105e-06 2.4311684e-06 -405.34381 0 60520 -405.34381 -405.34381 3.6466131e-06 3.5054676e-06 3.8706636e-06 3.5637082e-06 -405.34381 0 Loop time of 9.13015 on 1 procs for 455 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.343802655 -405.343810686 -405.343810686 Force two-norm initial, final = 0.131125 5.95531e-09 Force max component initial, final = 0.102065 3.30342e-09 Final line search alpha, max atom move = 1 3.30342e-09 Iterations, force evaluations = 455 910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2641 | 8.2641 | 8.2641 | 0.0 | 90.51 Neigh | 0.0055633 | 0.0055633 | 0.0055633 | 0.0 | 0.06 Comm | 0.29993 | 0.29993 | 0.29993 | 0.0 | 3.29 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.00 Modify | 0.0010128 | 0.0010128 | 0.0010128 | 0.0 | 0.01 Other | | 0.5593 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7406 ave 7406 max 7406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43527 ave 43527 max 43527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43527 Ave neighs/atom = 375.233 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 : 60520 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 60520 -405.34628 -405.34628 1.6107259 122.79651 -97.640874 -20.323457 -405.34628 0 60600 -405.34628 -405.34628 0.080245195 -0.40771653 1.3588167 -0.71036458 -405.34628 0 60700 -405.34628 -405.34628 0.15319044 0.27610467 -0.051006725 0.23447337 -405.34628 0 60800 -405.34628 -405.34628 0.055556711 0.022717692 0.096024507 0.047927933 -405.34628 0 60900 -405.34628 -405.34628 -0.029677723 -0.087123879 -0.049787339 0.047878048 -405.34628 0 61000 -405.34628 -405.34628 -0.096774228 -0.10467527 -0.069311728 -0.11633569 -405.34628 0 61100 -405.34628 -405.34628 -0.013787631 -0.0013365455 -0.006742133 -0.033284215 -405.34628 0 61200 -405.34628 -405.34628 -0.0059972652 -0.016305192 -0.016897673 0.015211069 -405.34628 0 61300 -405.34628 -405.34628 -6.5832362e-05 -0.00011422559 -8.4450119e-05 1.178618e-06 -405.34628 0 61400 -405.34628 -405.34628 -5.0239139e-08 -1.5891453e-07 4.8726695e-08 -4.0529581e-08 -405.34628 0 61424 -405.34628 -405.34628 2.172543e-08 7.7815746e-08 8.4751908e-08 -9.7391365e-08 -405.34628 0 Loop time of 18.1243 on 1 procs for 904 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.346275232 -405.346282832 -405.346282832 Force two-norm initial, final = 0.135175 1.32066e-10 Force max component initial, final = 0.104795 8.31152e-11 Final line search alpha, max atom move = 1 8.31152e-11 Iterations, force evaluations = 904 1808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.425 | 16.425 | 16.425 | 0.0 | 90.63 Neigh | 0.019129 | 0.019129 | 0.019129 | 0.0 | 0.11 Comm | 0.47591 | 0.47591 | 0.47591 | 0.0 | 2.63 Output | 0.00043702 | 0.00043702 | 0.00043702 | 0.0 | 0.00 Modify | 0.0019398 | 0.0019398 | 0.0019398 | 0.0 | 0.01 Other | | 1.201 | | | 6.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7406 ave 7406 max 7406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43519 ave 43519 max 43519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43519 Ave neighs/atom = 375.164 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 61424 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 61424 -405.34803 -405.34803 -3.214129 114.28285 -108.75921 -15.166026 -405.34803 0 61500 -405.34803 -405.34803 -0.48494849 -0.10419948 0.01860234 -1.3692483 -405.34803 0 61600 -405.34803 -405.34803 -0.016030167 0.13593698 -0.28874822 0.10472074 -405.34803 0 61700 -405.34803 -405.34803 -0.066731424 0.13389581 -0.1619249 -0.17216519 -405.34803 0 61800 -405.34803 -405.34803 0.00016801855 0.0061638828 0.0021589292 -0.0078187563 -405.34803 0 61900 -405.34803 -405.34803 0.00073485959 0.00026858009 0.0007150177 0.001220981 -405.34803 0 62000 -405.34803 -405.34803 1.0003527e-06 4.4498189e-06 -3.5581387e-06 2.1093777e-06 -405.34803 0 62100 -405.34803 -405.34803 1.3344914e-07 1.318028e-07 1.3398929e-07 1.3455532e-07 -405.34803 0 62138 -405.34803 -405.34803 -1.3202822e-08 -5.8003494e-09 -2.0420146e-08 -1.3387971e-08 -405.34803 0 Loop time of 14.3047 on 1 procs for 714 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.348025811 -405.34803286 -405.34803286 Force two-norm initial, final = 0.135367 2.76077e-11 Force max component initial, final = 0.0975298 1.74277e-11 Final line search alpha, max atom move = 1 1.74277e-11 Iterations, force evaluations = 714 1428 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.854 | 12.854 | 12.854 | 0.0 | 89.86 Neigh | 0.0028062 | 0.0028062 | 0.0028062 | 0.0 | 0.02 Comm | 0.32149 | 0.32149 | 0.32149 | 0.0 | 2.25 Output | 0.0003922 | 0.0003922 | 0.0003922 | 0.0 | 0.00 Modify | 0.0016232 | 0.0016232 | 0.0016232 | 0.0 | 0.01 Other | | 1.125 | | | 7.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7416 ave 7416 max 7416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43519 ave 43519 max 43519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43519 Ave neighs/atom = 375.164 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 62138 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 62138 -405.34901 -405.34901 -14.097704 94.93409 -109.55812 -27.66908 -405.34901 0 62200 -405.34902 -405.34902 0.78145661 -3.2906623 1.4899433 4.1450888 -405.34902 0 62300 -405.34902 -405.34902 -0.82554328 -2.0661363 -1.5974559 1.1869624 -405.34902 0 62400 -405.34902 -405.34902 -0.076288096 -0.12428031 -0.14305481 0.038470832 -405.34902 0 62500 -405.34902 -405.34902 -0.027990925 -0.027746193 -0.073474855 0.017248273 -405.34902 0 62600 -405.34902 -405.34902 0.016795608 0.09662331 -0.056022673 0.009786186 -405.34902 0 62700 -405.34902 -405.34902 0.0055882679 -0.0042077295 -0.019878076 0.040850609 -405.34902 0 62800 -405.34902 -405.34902 0.0014010248 -0.035380509 0.023892497 0.015691087 -405.34902 0 62900 -405.34902 -405.34902 -0.00025996636 -0.00015034134 -0.00067918874 4.9630992e-05 -405.34902 0 63000 -405.34902 -405.34902 -8.8356295e-08 -1.8112308e-07 3.7177192e-08 -1.21123e-07 -405.34902 0 63093 -405.34902 -405.34902 4.2690444e-09 1.0975378e-08 4.7873093e-09 -2.955554e-09 -405.34902 0 Loop time of 19.1747 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 = -405.34901035 -405.349017344 -405.349017344 Force two-norm initial, final = 0.126023 1.14879e-11 Force max component initial, final = 0.0934975 9.36578e-12 Final line search alpha, max atom move = 1 9.36578e-12 Iterations, force evaluations = 955 1910 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.234 | 17.234 | 17.234 | 0.0 | 89.88 Neigh | 0.065691 | 0.065691 | 0.065691 | 0.0 | 0.34 Comm | 0.47698 | 0.47698 | 0.47698 | 0.0 | 2.49 Output | 0.037253 | 0.037253 | 0.037253 | 0.0 | 0.19 Modify | 0.02266 | 0.02266 | 0.02266 | 0.0 | 0.12 Other | | 1.338 | | | 6.98 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7406 ave 7406 max 7406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43519 ave 43519 max 43519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43519 Ave neighs/atom = 375.164 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 : 63093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63093 -405.34923 -405.34923 5.7179207 112.24515 -94.412249 -0.67914277 -405.34923 0 63100 -405.34924 -405.34924 2.9942427 2.8204912 4.2688448 1.8933923 -405.34924 0 63200 -405.34924 -405.34924 0.025597443 0.66097242 0.2066512 -0.79083129 -405.34924 0 63300 -405.34924 -405.34924 -0.14958162 -0.093179279 -0.020930604 -0.33463496 -405.34924 0 63400 -405.34924 -405.34924 -0.036726534 0.043263637 -0.079099384 -0.074343854 -405.34924 0 63500 -405.34924 -405.34924 -0.0043502771 -0.00019742392 -0.017394952 0.004541545 -405.34924 0 63538 -405.34924 -405.34924 0.0018656814 0.001020455 0.0036190218 0.00095756733 -405.34924 0 Loop time of 8.9486 on 1 procs for 445 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.349229771 -405.34923525 -405.34923525 Force two-norm initial, final = 0.125212 3.98955e-06 Force max component initial, final = 0.0957892 3.08863e-06 Final line search alpha, max atom move = 1 3.08863e-06 Iterations, force evaluations = 445 890 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9658 | 7.9658 | 7.9658 | 0.0 | 89.02 Neigh | 0.019135 | 0.019135 | 0.019135 | 0.0 | 0.21 Comm | 0.21332 | 0.21332 | 0.21332 | 0.0 | 2.38 Output | 0.00024486 | 0.00024486 | 0.00024486 | 0.0 | 0.00 Modify | 0.021344 | 0.021344 | 0.021344 | 0.0 | 0.24 Other | | 0.7287 | | | 8.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7406 ave 7406 max 7406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43519 ave 43519 max 43519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43519 Ave neighs/atom = 375.164 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 63538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 63538 -405.34884 -405.34884 3.8283329 -96.255845 95.388653 12.35219 -405.34884 0 63600 -405.34884 -405.34884 0.22622308 -0.16474175 0.61671358 0.2266974 -405.34884 0 63700 -405.34884 -405.34884 0.030320404 -0.017036982 0.057479134 0.05051906 -405.34884 0 63800 -405.34884 -405.34884 -0.0091418773 0.034496374 0.034556752 -0.096478758 -405.34884 0 63900 -405.34884 -405.34884 0.0073565615 0.0045321223 -0.0047648686 0.022302431 -405.34884 0 64000 -405.34884 -405.34884 -1.2425998e-09 3.3561221e-07 -3.4280153e-07 3.4615213e-09 -405.34884 0 64100 -405.34884 -405.34884 -1.9899957e-08 -3.3466622e-08 -9.1820752e-09 -1.7051174e-08 -405.34884 0 64137 -405.34884 -405.34884 7.0339848e-09 1.0310846e-08 7.9015493e-09 2.8895594e-09 -405.34884 0 Loop time of 11.9885 on 1 procs for 599 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.348837429 -405.348842182 -405.348842182 Force two-norm initial, final = 0.116165 1.20684e-11 Force max component initial, final = 0.0821444 8.79974e-12 Final line search alpha, max atom move = 1 8.79974e-12 Iterations, force evaluations = 599 1198 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.834 | 10.834 | 10.834 | 0.0 | 90.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.44243 | 0.44243 | 0.44243 | 0.0 | 3.69 Output | 0.00032878 | 0.00032878 | 0.00032878 | 0.0 | 0.00 Modify | 0.0014393 | 0.0014393 | 0.0014393 | 0.0 | 0.01 Other | | 0.7106 | | | 5.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7406 ave 7406 max 7406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43519 ave 43519 max 43519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43519 Ave neighs/atom = 375.164 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 64137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64137 -405.34767 -405.34767 2.1305727 -113.57819 109.79006 10.17985 -405.34767 0 64200 -405.34768 -405.34768 0.074050289 -0.0067699682 0.89105819 -0.66213736 -405.34768 0 64300 -405.34768 -405.34768 -0.22846895 -0.2342544 -0.46332433 0.012171883 -405.34768 0 64400 -405.34768 -405.34768 -0.031655054 0.16014452 -0.015165706 -0.23994398 -405.34768 0 64500 -405.34768 -405.34768 0.00073492406 0.02302562 -0.032935991 0.012115144 -405.34768 0 64600 -405.34768 -405.34768 5.8863815e-06 8.3257613e-05 5.9252937e-05 -0.00012485141 -405.34768 0 64700 -405.34768 -405.34768 3.1232575e-08 9.7964579e-09 7.3774613e-08 1.0126656e-08 -405.34768 0 64781 -405.34768 -405.34768 4.3638982e-09 1.4990213e-08 1.5833344e-08 -1.7731863e-08 -405.34768 0 Loop time of 12.9285 on 1 procs for 644 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.347674644 -405.347681319 -405.347681319 Force two-norm initial, final = 0.135164 4.43447e-11 Force max component initial, final = 0.0969275 1.51323e-11 Final line search alpha, max atom move = 1 1.51323e-11 Iterations, force evaluations = 644 1288 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.578 | 11.578 | 11.578 | 0.0 | 89.55 Neigh | 0.0057158 | 0.0057158 | 0.0057158 | 0.0 | 0.04 Comm | 0.32836 | 0.32836 | 0.32836 | 0.0 | 2.54 Output | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.00 Modify | 0.0014875 | 0.0014875 | 0.0014875 | 0.0 | 0.01 Other | | 1.015 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7406 ave 7406 max 7406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43543 ave 43543 max 43543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43543 Ave neighs/atom = 375.371 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 : 64781 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 64781 -405.34576 -405.34576 6.6196171 -108.52224 109.42358 18.95752 -405.34576 0 64800 -405.34576 -405.34576 -0.77605336 -0.2506266 -1.0479371 -1.0295963 -405.34576 0 64900 -405.34576 -405.34576 -0.37742636 -0.17254904 -0.5713043 -0.38842575 -405.34576 0 65000 -405.34576 -405.34576 0.13212315 0.067565862 0.1970362 0.13176738 -405.34576 0 65100 -405.34576 -405.34576 -0.14705374 -0.18339232 -0.099947708 -0.15782119 -405.34576 0 65200 -405.34576 -405.34576 0.0017698039 0.0098686569 -0.0056844706 0.0011252254 -405.34576 0 65300 -405.34576 -405.34576 2.2386342e-07 -7.9452719e-07 -5.3091808e-07 1.9970355e-06 -405.34576 0 65396 -405.34576 -405.34576 -1.926599e-08 -5.7023453e-08 -5.4447408e-08 5.367289e-08 -405.34576 0 Loop time of 12.3335 on 1 procs for 615 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.345757313 -405.345764293 -405.345764293 Force two-norm initial, final = 0.132641 8.1721e-11 Force max component initial, final = 0.0933821 4.8667e-11 Final line search alpha, max atom move = 1 4.8667e-11 Iterations, force evaluations = 615 1230 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.258 | 11.258 | 11.258 | 0.0 | 91.28 Neigh | 0.043681 | 0.043681 | 0.043681 | 0.0 | 0.35 Comm | 0.25172 | 0.25172 | 0.25172 | 0.0 | 2.04 Output | 0.00028467 | 0.00028467 | 0.00028467 | 0.0 | 0.00 Modify | 0.0014417 | 0.0014417 | 0.0014417 | 0.0 | 0.01 Other | | 0.7784 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7416 ave 7416 max 7416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43543 ave 43543 max 43543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43543 Ave neighs/atom = 375.371 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 : 65396 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 65396 -405.34313 -405.34313 -1.3288625 -124.05102 98.267111 21.797317 -405.34313 0 65400 -405.34314 -405.34314 -7.1962859 -16.031349 6.3509878 -11.908497 -405.34314 0 65500 -405.34314 -405.34314 -0.10390138 0.43327157 -0.85586713 0.11089143 -405.34314 0 65600 -405.34314 -405.34314 0.094519643 0.019151854 0.36896539 -0.10455832 -405.34314 0 65700 -405.34314 -405.34314 0.040331306 0.12626499 -0.0064888257 0.001217757 -405.34314 0 65800 -405.34314 -405.34314 -0.029143994 -0.031057311 -0.022237263 -0.034137407 -405.34314 0 65900 -405.34314 -405.34314 2.7912467e-06 4.1166926e-05 2.9811938e-05 -6.2605124e-05 -405.34314 0 66000 -405.34314 -405.34314 2.6348701e-09 1.3282837e-08 1.6077613e-08 -2.145584e-08 -405.34314 0 66100 -405.34314 -405.34314 -2.7124769e-08 -2.09519e-08 -1.6898425e-08 -4.3523983e-08 -405.34314 0 66188 -405.34314 -405.34314 -1.2067117e-08 -1.1303108e-08 -1.3756254e-08 -1.1141989e-08 -405.34314 0 Loop time of 15.8685 on 1 procs for 792 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.343134025 -405.343141906 -405.343141906 Force two-norm initial, final = 0.13652 1.82938e-11 Force max component initial, final = 0.105866 1.1739e-11 Final line search alpha, max atom move = 1 1.1739e-11 Iterations, force evaluations = 792 1584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.269 | 14.269 | 14.269 | 0.0 | 89.92 Neigh | 0.0056939 | 0.0056939 | 0.0056939 | 0.0 | 0.04 Comm | 0.51582 | 0.51582 | 0.51582 | 0.0 | 3.25 Output | 0.00042295 | 0.00042295 | 0.00042295 | 0.0 | 0.00 Modify | 0.0018868 | 0.0018868 | 0.0018868 | 0.0 | 0.01 Other | | 1.076 | | | 6.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7406 ave 7406 max 7406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43559 ave 43559 max 43559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43559 Ave neighs/atom = 375.509 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 : 66188 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66188 -405.33983 -405.33983 -0.055855667 -120.8145 92.936097 27.710839 -405.33983 0 66200 -405.33984 -405.33984 -0.40625306 0.31098466 0.35816222 -1.887906 -405.33984 0 66300 -405.33984 -405.33984 -0.13930746 -0.22054966 -0.12161461 -0.07575812 -405.33984 0 66400 -405.33984 -405.33984 -0.11605161 0.0044678253 -0.13823916 -0.2143835 -405.33984 0 66500 -405.33984 -405.33984 0.017827879 0.15465044 0.00057016853 -0.10173697 -405.33984 0 66600 -405.33984 -405.33984 -0.0018004267 0.016467236 0.010826249 -0.032694765 -405.33984 0 66700 -405.33984 -405.33984 4.6842839e-05 -0.00034758878 0.00027907567 0.00020904162 -405.33984 0 66800 -405.33984 -405.33984 -4.159504e-08 9.2926502e-08 2.4940491e-07 -4.6711653e-07 -405.33984 0 66896 -405.33984 -405.33984 -1.3153027e-08 -3.4096042e-08 -6.895229e-09 1.5321913e-09 -405.33984 0 Loop time of 14.7102 on 1 procs for 708 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 = -405.33982948 -405.339837832 -405.339837832 Force two-norm initial, final = 0.132494 3.89337e-11 Force max component initial, final = 0.103104 2.90995e-11 Final line search alpha, max atom move = 1 2.90995e-11 Iterations, force evaluations = 708 1416 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.365 | 13.365 | 13.365 | 0.0 | 90.86 Neigh | 0.002835 | 0.002835 | 0.002835 | 0.0 | 0.02 Comm | 0.45806 | 0.45806 | 0.45806 | 0.0 | 3.11 Output | 0.00033689 | 0.00033689 | 0.00033689 | 0.0 | 0.00 Modify | 0.0016713 | 0.0016713 | 0.0016713 | 0.0 | 0.01 Other | | 0.8823 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7406 ave 7406 max 7406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43559 ave 43559 max 43559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43559 Ave neighs/atom = 375.509 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 66896 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 66896 -405.33588 -405.33588 1.1450032 -123.23082 96.754324 29.911506 -405.33588 0 66900 -405.33589 -405.33589 11.456489 -7.6191492 37.165117 4.823499 -405.33589 0 67000 -405.33589 -405.33589 0.032251428 0.67459742 0.06471098 -0.64255411 -405.33589 0 67100 -405.33589 -405.33589 0.025962344 0.13229328 -0.16283085 0.10842459 -405.33589 0 67200 -405.33589 -405.33589 0.063853606 0.043701227 -0.0024545405 0.15031413 -405.33589 0 67300 -405.33589 -405.33589 0.0060398654 -0.013084188 0.043060381 -0.011856597 -405.33589 0 67400 -405.33589 -405.33589 0.0039456912 0.01306448 -0.01683841 0.015611004 -405.33589 0 67500 -405.33589 -405.33589 0.0020680701 -0.00074038147 0.0033586942 0.0035858975 -405.33589 0 67600 -405.33589 -405.33589 0.0013732385 -0.0025311766 0.0033200115 0.0033308806 -405.33589 0 67700 -405.33589 -405.33589 1.7892342e-08 -1.0925903e-08 -3.7365306e-08 1.0196824e-07 -405.33589 0 67800 -405.33589 -405.33589 -6.4082781e-09 -1.1069065e-09 -6.5025353e-09 -1.1615393e-08 -405.33589 0 67865 -405.33589 -405.33589 -6.2952297e-09 -1.3290909e-08 -8.2522806e-09 2.6575e-09 -405.33589 0 Loop time of 20.7334 on 1 procs for 969 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 = -405.335881969 -405.335891519 -405.335891519 Force two-norm initial, final = 0.136499 1.37188e-11 Force max component initial, final = 0.105166 1.13433e-11 Final line search alpha, max atom move = 1 1.13433e-11 Iterations, force evaluations = 969 1938 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.77 | 18.77 | 18.77 | 0.0 | 90.53 Neigh | 0.026079 | 0.026079 | 0.026079 | 0.0 | 0.13 Comm | 0.69836 | 0.69836 | 0.69836 | 0.0 | 3.37 Output | 0.00047922 | 0.00047922 | 0.00047922 | 0.0 | 0.00 Modify | 0.042989 | 0.042989 | 0.042989 | 0.0 | 0.21 Other | | 1.196 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7406 ave 7406 max 7406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43567 ave 43567 max 43567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43567 Ave neighs/atom = 375.578 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 : 67865 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 67865 -405.33133 -405.33133 8.4379381 -120.71033 106.38451 39.639633 -405.33133 0 67900 -405.33134 -405.33134 -0.170435 0.99770571 0.079368124 -1.5883788 -405.33134 0 68000 -405.33134 -405.33134 -0.47853207 -0.78678723 0.064824846 -0.71363384 -405.33134 0 68100 -405.33134 -405.33134 -0.023160507 0.45773132 -0.28001115 -0.24720169 -405.33134 0 68200 -405.33134 -405.33134 0.0039567955 0.008202353 0.0019040324 0.0017640013 -405.33134 0 68289 -405.33134 -405.33134 -6.5368377e-08 -3.0171897e-07 4.509917e-07 -3.4537785e-07 -405.33134 0 Loop time of 9.14197 on 1 procs for 424 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 = -405.331329798 -405.331341203 -405.331341203 Force two-norm initial, final = 0.141904 5.71273e-10 Force max component initial, final = 0.103015 3.84858e-10 Final line search alpha, max atom move = 1 3.84858e-10 Iterations, force evaluations = 424 848 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2446 | 8.2446 | 8.2446 | 0.0 | 90.18 Neigh | 0.029014 | 0.029014 | 0.029014 | 0.0 | 0.32 Comm | 0.25657 | 0.25657 | 0.25657 | 0.0 | 2.81 Output | 0.00023818 | 0.00023818 | 0.00023818 | 0.0 | 0.00 Modify | 0.00097585 | 0.00097585 | 0.00097585 | 0.0 | 0.01 Other | | 0.6106 | | | 6.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7406 ave 7406 max 7406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43559 ave 43559 max 43559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43559 Ave neighs/atom = 375.509 Neighbor list builds = 6 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 68289 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68289 -405.32621 -405.32621 9.5262099 -121.37614 105.4079 44.54687 -405.32621 0 68300 -405.32622 -405.32622 2.6829454 -4.9454645 -5.5806879 18.574989 -405.32622 0 68400 -405.32622 -405.32622 1.6673713 0.35491119 2.6731776 1.9740252 -405.32622 0 68500 -405.32622 -405.32622 -0.067757851 -0.12309144 -0.021628649 -0.058553467 -405.32622 0 68561 -405.32622 -405.32622 -0.028164541 -0.014010645 -0.074972707 0.0044897286 -405.32622 0 Loop time of 5.90119 on 1 procs for 272 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 = -405.32620795 -405.326220615 -405.326220615 Force two-norm initial, final = 0.142962 9.63638e-05 Force max component initial, final = 0.103583 6.39792e-05 Final line search alpha, max atom move = 1 6.39792e-05 Iterations, force evaluations = 272 544 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.374 | 5.374 | 5.374 | 0.0 | 91.07 Neigh | 0.055559 | 0.055559 | 0.055559 | 0.0 | 0.94 Comm | 0.12663 | 0.12663 | 0.12663 | 0.0 | 2.15 Output | 0.00015593 | 0.00015593 | 0.00015593 | 0.0 | 0.00 Modify | 0.00064373 | 0.00064373 | 0.00064373 | 0.0 | 0.01 Other | | 0.3442 | | | 5.83 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7424 ave 7424 max 7424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43559 ave 43559 max 43559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43559 Ave neighs/atom = 375.509 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 : 68561 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 68561 -405.32056 -405.32056 10.512017 -121.81664 104.24108 49.11161 -405.32056 0 68600 -405.32057 -405.32057 -3.5195898 -0.43785564 -7.3054424 -2.8154715 -405.32057 0 68700 -405.32057 -405.32057 0.42597236 -0.32122036 1.6716046 -0.072467113 -405.32057 0 68800 -405.32057 -405.32057 -0.030694401 0.053104202 0.26014317 -0.40533057 -405.32057 0 68900 -405.32057 -405.32057 -0.0098440549 0.0043569612 0.028312211 -0.062201337 -405.32057 0 69000 -405.32057 -405.32057 -1.9159463e-05 7.0318569e-05 -8.728455e-05 -4.0512408e-05 -405.32057 0 69100 -405.32057 -405.32057 -1.4096236e-07 -1.1957807e-07 -1.251712e-07 -1.7813781e-07 -405.32057 0 69165 -405.32057 -405.32057 -4.7648378e-09 3.0996256e-08 5.8827976e-08 -1.0411874e-07 -405.32057 0 Loop time of 12.9655 on 1 procs for 604 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 = -405.320556477 -405.320570406 -405.320570406 Force two-norm initial, final = 0.143818 1.06374e-10 Force max component initial, final = 0.10396 8.88556e-11 Final line search alpha, max atom move = 1 8.88556e-11 Iterations, force evaluations = 604 1208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.558 | 11.558 | 11.558 | 0.0 | 89.14 Neigh | 0.10799 | 0.10799 | 0.10799 | 0.0 | 0.83 Comm | 0.34205 | 0.34205 | 0.34205 | 0.0 | 2.64 Output | 0.00029278 | 0.00029278 | 0.00029278 | 0.0 | 0.00 Modify | 0.0016398 | 0.0016398 | 0.0016398 | 0.0 | 0.01 Other | | 0.9555 | | | 7.37 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7424 ave 7424 max 7424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43567 ave 43567 max 43567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43567 Ave neighs/atom = 375.578 Neighbor list builds = 10 Dangerous builds = 6 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 69165 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69165 -405.31442 -405.31442 11.479244 -121.99398 103.11328 53.318429 -405.31442 0 69200 -405.31443 -405.31443 0.67902816 -2.9383669 2.6468589 2.3285925 -405.31443 0 69300 -405.31443 -405.31443 -0.06940913 -1.2805534 -0.12613657 1.1984626 -405.31443 0 69400 -405.31443 -405.31443 -0.027182872 -0.43113209 -0.0055373743 0.35512084 -405.31443 0 69440 -405.31443 -405.31443 -0.0070216628 -0.079585093 0.088580217 -0.030060112 -405.31443 0 Loop time of 5.88789 on 1 procs for 275 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 = -405.314416295 -405.314431517 -405.314431517 Force two-norm initial, final = 0.144548 0.000109231 Force max component initial, final = 0.104112 7.55927e-05 Final line search alpha, max atom move = 1 7.55927e-05 Iterations, force evaluations = 275 550 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1763 | 5.1763 | 5.1763 | 0.0 | 87.91 Neigh | 0.046535 | 0.046535 | 0.046535 | 0.0 | 0.79 Comm | 0.14705 | 0.14705 | 0.14705 | 0.0 | 2.50 Output | 0.0001452 | 0.0001452 | 0.0001452 | 0.0 | 0.00 Modify | 0.00064301 | 0.00064301 | 0.00064301 | 0.0 | 0.01 Other | | 0.5173 | | | 8.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7424 ave 7424 max 7424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43567 ave 43567 max 43567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43567 Ave neighs/atom = 375.578 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 : 69440 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69440 -405.30783 -405.30783 12.335844 -122.03136 101.88976 57.149133 -405.30783 0 69500 -405.30784 -405.30784 -1.8184074 -7.0388257 -0.80801098 2.3916146 -405.30784 0 69600 -405.30785 -405.30785 -0.19695192 0.40819849 -0.52646577 -0.47258848 -405.30785 0 69700 -405.30785 -405.30785 -0.024929197 -0.11890236 -0.0056361283 0.049750892 -405.30785 0 69774 -405.30785 -405.30785 -0.00024679485 0.057050234 0.022076874 -0.079867493 -405.30785 0 Loop time of 7.2595 on 1 procs for 334 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 = -405.307828574 -405.307845039 -405.307845039 Force two-norm initial, final = 0.145124 0.000112525 Force max component initial, final = 0.104145 6.81604e-05 Final line search alpha, max atom move = 1 6.81604e-05 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3946 | 6.3946 | 6.3946 | 0.0 | 88.09 Neigh | 0.14066 | 0.14066 | 0.14066 | 0.0 | 1.94 Comm | 0.13502 | 0.13502 | 0.13502 | 0.0 | 1.86 Output | 0.00014782 | 0.00014782 | 0.00014782 | 0.0 | 0.00 Modify | 0.00080609 | 0.00080609 | 0.00080609 | 0.0 | 0.01 Other | | 0.5883 | | | 8.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7424 ave 7424 max 7424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43567 ave 43567 max 43567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43567 Ave neighs/atom = 375.578 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 : 69774 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 69774 -405.30083 -405.30083 13.130795 -121.62518 100.40729 60.610273 -405.30083 0 69800 -405.30085 -405.30085 -2.8146471 -1.9226715 0.65509237 -7.1763623 -405.30085 0 69900 -405.30085 -405.30085 0.098377368 1.7398248 0.97342799 -2.4181207 -405.30085 0 70000 -405.30085 -405.30085 -0.11851093 0.0459751 -0.17521346 -0.22629442 -405.30085 0 70100 -405.30085 -405.30085 0.023909827 0.017846748 0.010184046 0.043698688 -405.30085 0 70126 -405.30085 -405.30085 0.0080419655 0.015401539 -0.015060524 0.023784882 -405.30085 0 Loop time of 7.66673 on 1 procs for 352 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 = -405.30083431 -405.300852032 -405.300852032 Force two-norm initial, final = 0.145265 3.17719e-05 Force max component initial, final = 0.103799 2.02986e-05 Final line search alpha, max atom move = 1 2.02986e-05 Iterations, force evaluations = 352 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.7014 | 6.7014 | 6.7014 | 0.0 | 87.41 Neigh | 0.12116 | 0.12116 | 0.12116 | 0.0 | 1.58 Comm | 0.23911 | 0.23911 | 0.23911 | 0.0 | 3.12 Output | 0.0002296 | 0.0002296 | 0.0002296 | 0.0 | 0.00 Modify | 0.00082493 | 0.00082493 | 0.00082493 | 0.0 | 0.01 Other | | 0.604 | | | 7.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7424 ave 7424 max 7424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43567 ave 43567 max 43567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43567 Ave neighs/atom = 375.578 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 : 70126 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70126 -405.29347 -405.29347 13.851524 -121.16908 98.849265 63.874388 -405.29347 0 70200 -405.29349 -405.29349 -0.15889393 -0.09408763 -3.8424897 3.4598955 -405.29349 0 70300 -405.29349 -405.29349 -0.081426567 0.0069311862 -0.13867266 -0.11253823 -405.29349 0 70400 -405.29349 -405.29349 0.052263922 0.086439487 0.1095107 -0.039158419 -405.29349 0 70477 -405.29349 -405.29349 0.0054661751 0.009270936 0.0076217415 -0.00049415221 -405.29349 0 Loop time of 7.49939 on 1 procs for 351 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 = -405.293474683 -405.293493384 -405.293493384 Force two-norm initial, final = 0.145333 1.14885e-05 Force max component initial, final = 0.103411 7.91282e-06 Final line search alpha, max atom move = 1 7.91282e-06 Iterations, force evaluations = 351 702 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6621 | 6.6621 | 6.6621 | 0.0 | 88.84 Neigh | 0.069481 | 0.069481 | 0.069481 | 0.0 | 0.93 Comm | 0.21182 | 0.21182 | 0.21182 | 0.0 | 2.82 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.00 Modify | 0.00084019 | 0.00084019 | 0.00084019 | 0.0 | 0.01 Other | | 0.555 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7433 ave 7433 max 7433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43591 ave 43591 max 43591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43591 Ave neighs/atom = 375.784 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 : 70477 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70477 -405.28579 -405.28579 14.486525 -120.45951 97.254432 66.664654 -405.28579 0 70500 -405.28581 -405.28581 -4.4729342 6.43232 -14.097844 -5.7532788 -405.28581 0 70600 -405.28581 -405.28581 -1.974769 -0.14460275 -1.8307009 -3.9490035 -405.28581 0 70700 -405.28581 -405.28581 -0.12151698 -0.0041804441 -0.082801386 -0.2775691 -405.28581 0 70800 -405.28581 -405.28581 -0.086460356 -0.10693913 -0.024825938 -0.12761601 -405.28581 0 70900 -405.28581 -405.28581 -0.0036227572 -0.014879789 0.0019658201 0.0020456972 -405.28581 0 70908 -405.28581 -405.28581 -0.0049762448 -0.0017123758 -0.0077787999 -0.0054375587 -405.28581 0 Loop time of 9.31781 on 1 procs for 431 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 = -405.28578997 -405.285809675 -405.285809675 Force two-norm initial, final = 0.145136 8.42143e-06 Force max component initial, final = 0.102806 6.63857e-06 Final line search alpha, max atom move = 1 6.63857e-06 Iterations, force evaluations = 431 862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3194 | 8.3194 | 8.3194 | 0.0 | 89.28 Neigh | 0.0085649 | 0.0085649 | 0.0085649 | 0.0 | 0.09 Comm | 0.33176 | 0.33176 | 0.33176 | 0.0 | 3.56 Output | 0.0002501 | 0.0002501 | 0.0002501 | 0.0 | 0.00 Modify | 0.017326 | 0.017326 | 0.017326 | 0.0 | 0.19 Other | | 0.6406 | | | 6.87 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7423 ave 7423 max 7423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43591 ave 43591 max 43591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43591 Ave neighs/atom = 375.784 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 : 70908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 70908 -405.27782 -405.27782 15.03917 -119.53965 95.52656 69.130603 -405.27782 0 71000 -405.27784 -405.27784 0.54794242 2.9306668 -2.2411802 0.9543407 -405.27784 0 71100 -405.27784 -405.27784 -0.31792394 -0.52881159 0.058844118 -0.48380435 -405.27784 0 71200 -405.27784 -405.27784 -0.10027882 0.0096909708 -0.2807306 -0.029796835 -405.27784 0 71300 -405.27784 -405.27784 -0.014722561 -0.039554331 0.0092608105 -0.013874162 -405.27784 0 71303 -405.27784 -405.27784 -0.049319638 -0.057681996 -0.05104838 -0.039228537 -405.27784 0 Loop time of 8.51753 on 1 procs for 395 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 = -405.277820476 -405.277841049 -405.277841049 Force two-norm initial, final = 0.144679 7.39321e-05 Force max component initial, final = 0.102022 4.9233e-05 Final line search alpha, max atom move = 1 4.9233e-05 Iterations, force evaluations = 395 790 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7316 | 7.7316 | 7.7316 | 0.0 | 90.77 Neigh | 0.086286 | 0.086286 | 0.086286 | 0.0 | 1.01 Comm | 0.22689 | 0.22689 | 0.22689 | 0.0 | 2.66 Output | 0.00019336 | 0.00019336 | 0.00019336 | 0.0 | 0.00 Modify | 0.00093079 | 0.00093079 | 0.00093079 | 0.0 | 0.01 Other | | 0.4716 | | | 5.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7423 ave 7423 max 7423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43591 ave 43591 max 43591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43591 Ave neighs/atom = 375.784 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 : 71303 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71303 -405.26961 -405.26961 15.484282 -118.45548 93.679868 71.228456 -405.26961 0 71400 -405.26963 -405.26963 -1.9136535 0.030853854 -3.1036542 -2.6681602 -405.26963 0 71500 -405.26963 -405.26963 0.27904689 0.09128802 0.49847295 0.24737969 -405.26963 0 71546 -405.26963 -405.26963 0.0009977126 0.026545209 -0.0041619782 -0.019390093 -405.26963 0 Loop time of 5.25905 on 1 procs for 243 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 = -405.269605781 -405.269627093 -405.269627093 Force two-norm initial, final = 0.143973 4.87618e-05 Force max component initial, final = 0.101098 2.26572e-05 Final line search alpha, max atom move = 1 2.26572e-05 Iterations, force evaluations = 243 486 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.691 | 4.691 | 4.691 | 0.0 | 89.20 Neigh | 0.17462 | 0.17462 | 0.17462 | 0.0 | 3.32 Comm | 0.11999 | 0.11999 | 0.11999 | 0.0 | 2.28 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.00 Modify | 0.0005517 | 0.0005517 | 0.0005517 | 0.0 | 0.01 Other | | 0.2727 | | | 5.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7423 ave 7423 max 7423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43592 ave 43592 max 43592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43592 Ave neighs/atom = 375.793 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 : 71546 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71546 -405.26118 -405.26118 15.951465 -117.02781 91.836331 73.045875 -405.26118 0 71600 -405.26121 -405.26121 1.046292 0.98256128 5.5862012 -3.4298864 -405.26121 0 71700 -405.26121 -405.26121 -0.16939376 -0.21988094 -0.15294212 -0.13535823 -405.26121 0 71800 -405.26121 -405.26121 -0.0044516195 -0.022924676 0.0012213453 0.0083484724 -405.26121 0 71900 -405.26121 -405.26121 -1.4894132e-06 6.7789429e-06 -5.9736371e-06 -5.2735453e-06 -405.26121 0 71996 -405.26121 -405.26121 -6.6272834e-08 -7.7919337e-08 -8.166105e-08 -3.9238115e-08 -405.26121 0 Loop time of 9.72834 on 1 procs for 450 steps with 116 atoms 95.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.261184809 -405.261206737 -405.261206737 Force two-norm initial, final = 0.142989 1.02438e-10 Force max component initial, final = 0.0998809 6.96936e-11 Final line search alpha, max atom move = 1 6.96936e-11 Iterations, force evaluations = 450 900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8126 | 8.8126 | 8.8126 | 0.0 | 90.59 Neigh | 0.0904 | 0.0904 | 0.0904 | 0.0 | 0.93 Comm | 0.32394 | 0.32394 | 0.32394 | 0.0 | 3.33 Output | 0.00019979 | 0.00019979 | 0.00019979 | 0.0 | 0.00 Modify | 0.042081 | 0.042081 | 0.042081 | 0.0 | 0.43 Other | | 0.4591 | | | 4.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7423 ave 7423 max 7423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43600 ave 43600 max 43600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43600 Ave neighs/atom = 375.862 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 : 71996 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 71996 -405.2526 -405.2526 7.0566419 -116.1727 89.866214 47.476412 -405.2526 0 72000 -405.25261 -405.25261 -7.8935295 -44.237582 0.043875786 20.513117 -405.25261 0 72100 -405.25262 -405.25262 -0.185794 0.73144252 -1.2761909 -0.012633628 -405.25262 0 72200 -405.25262 -405.25262 0.11284216 0.27319039 0.15355834 -0.088222241 -405.25262 0 72300 -405.25262 -405.25262 0.016835419 0.069492688 0.11052287 -0.1295093 -405.25262 0 72400 -405.25262 -405.25262 -0.0011504957 -0.046070162 0.0028296534 0.039789022 -405.25262 0 72500 -405.25262 -405.25262 -0.0011065033 -0.0055606905 -0.0028021037 0.0050432842 -405.25262 0 72600 -405.25262 -405.25262 -4.7662438e-05 -5.9984233e-05 0.0001174017 -0.00020040478 -405.25262 0 72627 -405.25262 -405.25262 -7.9885992e-05 -4.029973e-05 -2.9910798e-05 -0.00016944745 -405.25262 0 Loop time of 13.4653 on 1 procs for 631 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 = -405.252597029 -405.252618049 -405.252618049 Force two-norm initial, final = 0.133422 1.51963e-07 Force max component initial, final = 0.0991523 1.4462e-07 Final line search alpha, max atom move = 1 1.4462e-07 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.175 | 12.175 | 12.175 | 0.0 | 90.42 Neigh | 0.10545 | 0.10545 | 0.10545 | 0.0 | 0.78 Comm | 0.38856 | 0.38856 | 0.38856 | 0.0 | 2.89 Output | 0.00033355 | 0.00033355 | 0.00033355 | 0.0 | 0.00 Modify | 0.003176 | 0.003176 | 0.003176 | 0.0 | 0.02 Other | | 0.7923 | | | 5.88 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7432 ave 7432 max 7432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43600 ave 43600 max 43600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43600 Ave neighs/atom = 375.862 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 : 72627 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 72627 -405.24388 -405.24388 10.398495 -114.22232 87.825294 57.592514 -405.24388 0 72700 -405.2439 -405.2439 3.3488539 5.3344804 4.6848011 0.027280184 -405.2439 0 72800 -405.2439 -405.2439 -0.91432624 -0.97037872 -2.4637151 0.69111509 -405.2439 0 72900 -405.2439 -405.2439 0.22306876 0.068065085 0.27112157 0.33001961 -405.2439 0 73000 -405.2439 -405.2439 -0.010589687 -0.0041874531 0.0092134446 -0.036795052 -405.2439 0 73100 -405.2439 -405.2439 0.0035282706 0.03005217 0.0050651015 -0.02453246 -405.2439 0 73200 -405.2439 -405.2439 -0.015967759 -0.013758752 -0.013886123 -0.020258402 -405.2439 0 73287 -405.2439 -405.2439 0.0023064075 -0.0068378647 -0.00334577 0.017102857 -405.2439 0 Loop time of 14.2132 on 1 procs for 660 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 = -405.243879253 -405.243899874 -405.243899874 Force two-norm initial, final = 0.134203 1.86211e-05 Force max component initial, final = 0.0974886 1.45971e-05 Final line search alpha, max atom move = 1 1.45971e-05 Iterations, force evaluations = 660 1320 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.902 | 12.902 | 12.902 | 0.0 | 90.77 Neigh | 0.11485 | 0.11485 | 0.11485 | 0.0 | 0.81 Comm | 0.29488 | 0.29488 | 0.29488 | 0.0 | 2.07 Output | 0.00029993 | 0.00029993 | 0.00029993 | 0.0 | 0.00 Modify | 0.021955 | 0.021955 | 0.021955 | 0.0 | 0.15 Other | | 0.8794 | | | 6.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7422 ave 7422 max 7422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43608 ave 43608 max 43608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43608 Ave neighs/atom = 375.931 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 : 73287 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 73287 -405.23507 -405.23507 16.761009 -111.906 85.719237 76.469791 -405.23507 0 73300 -405.23508 -405.23508 -9.0117082 -9.5807479 -8.4017094 -9.0526674 -405.23508 0 73400 -405.23509 -405.23509 -0.19635055 -2.4226596 -1.7395735 3.5731815 -405.23509 0 73500 -405.23509 -405.23509 0.012142309 -0.031696371 0.0071328407 0.060990456 -405.23509 0 73600 -405.23509 -405.23509 0.0033063436 -0.0057304343 0.012363653 0.0032858125 -405.23509 0 73700 -405.23509 -405.23509 4.9120998e-06 -0.00013505199 -0.00022710057 0.00037688886 -405.23509 0 73800 -405.23509 -405.23509 5.6609231e-08 4.7231994e-08 8.223384e-08 4.0361859e-08 -405.23509 0 73900 -405.23509 -405.23509 7.6123309e-09 -2.0776283e-08 -5.7885237e-09 4.9401799e-08 -405.23509 0 74000 -405.23509 -405.23509 -7.9723811e-10 -5.4642287e-10 -3.8918337e-09 2.0465422e-09 -405.23509 0 74056 -405.23509 -405.23509 -2.2567485e-09 -2.5627971e-09 -3.3558769e-09 -8.515714e-10 -405.23509 0 Loop time of 16.441 on 1 procs for 769 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 = -405.235065539 -405.235088344 -405.235088344 Force two-norm initial, final = 0.138616 4.0694e-12 Force max component initial, final = 0.0955123 2.86417e-12 Final line search alpha, max atom move = 1 2.86417e-12 Iterations, force evaluations = 769 1538 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.516 | 14.516 | 14.516 | 0.0 | 88.29 Neigh | 0.068636 | 0.068636 | 0.068636 | 0.0 | 0.42 Comm | 0.66488 | 0.66488 | 0.66488 | 0.0 | 4.04 Output | 0.00043607 | 0.00043607 | 0.00043607 | 0.0 | 0.00 Modify | 0.022197 | 0.022197 | 0.022197 | 0.0 | 0.14 Other | | 1.169 | | | 7.11 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7422 ave 7422 max 7422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43597 ave 43597 max 43597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43597 Ave neighs/atom = 375.836 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 : 74056 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74056 -405.2262 -405.2262 10.722923 -119.96794 79.709488 72.427225 -405.2262 0 74100 -405.22622 -405.22622 -1.4584713 1.2976213 -8.0306482 2.357613 -405.22622 0 74200 -405.22622 -405.22622 -0.31356758 -0.62213663 -0.40732745 0.088761328 -405.22622 0 74300 -405.22622 -405.22622 0.018083314 0.094267221 0.028949511 -0.068966791 -405.22622 0 74400 -405.22622 -405.22622 -0.058376567 -0.0030117774 0.0095398274 -0.18165775 -405.22622 0 74453 -405.22622 -405.22622 0.028643314 0.0042332894 0.036878381 0.044818272 -405.22622 0 Loop time of 8.63333 on 1 procs for 397 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 = -405.226199787 -405.226221805 -405.226221805 Force two-norm initial, final = 0.139306 5.06263e-05 Force max component initial, final = 0.102395 3.82524e-05 Final line search alpha, max atom move = 1 3.82524e-05 Iterations, force evaluations = 397 794 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7712 | 7.7712 | 7.7712 | 0.0 | 90.01 Neigh | 0.090446 | 0.090446 | 0.090446 | 0.0 | 1.05 Comm | 0.13767 | 0.13767 | 0.13767 | 0.0 | 1.59 Output | 0.00019765 | 0.00019765 | 0.00019765 | 0.0 | 0.00 Modify | 0.00096846 | 0.00096846 | 0.00096846 | 0.0 | 0.01 Other | | 0.6328 | | | 7.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7422 ave 7422 max 7422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43603 ave 43603 max 43603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43603 Ave neighs/atom = 375.888 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 : 74453 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 74453 -405.21732 -405.21732 16.920099 -107.66098 81.234907 77.186371 -405.21732 0 74500 -405.21735 -405.21735 3.3201244 6.0037625 6.3306192 -2.3740087 -405.21735 0 74600 -405.21735 -405.21735 0.2603436 -0.31483603 -1.2064565 2.3023233 -405.21735 0 74700 -405.21735 -405.21735 -0.0058611766 -0.0073660606 -0.15947122 0.14925375 -405.21735 0 74800 -405.21735 -405.21735 -0.014272913 -0.080317683 -0.040783156 0.0782821 -405.21735 0 74900 -405.21735 -405.21735 -0.016125059 -0.015485438 -0.014625552 -0.018264187 -405.21735 0 75000 -405.21735 -405.21735 0.00038687307 -5.5601178e-06 0.0006519112 0.00051426813 -405.21735 0 75100 -405.21735 -405.21735 -0.00052418999 -0.00029813703 -0.00066103566 -0.00061339726 -405.21735 0 75200 -405.21735 -405.21735 1.7808539e-07 9.8309145e-07 2.6799606e-08 -4.7563487e-07 -405.21735 0 75300 -405.21735 -405.21735 6.4532172e-09 1.6752736e-08 2.5472252e-08 -2.2865337e-08 -405.21735 0 75310 -405.21735 -405.21735 -1.3164813e-09 7.8937206e-09 1.108925e-08 -2.2932415e-08 -405.21735 0 Loop time of 18.5117 on 1 procs for 857 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 = -405.217323382 -405.217346023 -405.217346023 Force two-norm initial, final = 0.134457 2.47838e-11 Force max component initial, final = 0.091891 1.9573e-11 Final line search alpha, max atom move = 1 1.9573e-11 Iterations, force evaluations = 857 1714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.51 | 16.51 | 16.51 | 0.0 | 89.19 Neigh | 0.16129 | 0.16129 | 0.16129 | 0.0 | 0.87 Comm | 0.47573 | 0.47573 | 0.47573 | 0.0 | 2.57 Output | 0.00043607 | 0.00043607 | 0.00043607 | 0.0 | 0.00 Modify | 0.0020189 | 0.0020189 | 0.0020189 | 0.0 | 0.01 Other | | 1.362 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7422 ave 7422 max 7422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43603 ave 43603 max 43603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43603 Ave neighs/atom = 375.888 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 : 75310 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75310 -405.20846 -405.20846 16.902468 -105.23379 78.861617 77.079573 -405.20846 0 75400 -405.20848 -405.20848 2.0038216 -0.50230104 1.5588502 4.9549157 -405.20848 0 75500 -405.20848 -405.20848 -0.18812635 -0.11307643 -0.24122318 -0.21007945 -405.20848 0 75600 -405.20848 -405.20848 -0.025852942 0.02818695 -0.06100177 -0.044744006 -405.20848 0 75700 -405.20848 -405.20848 -0.010735417 0.0068041847 -0.020094527 -0.018915908 -405.20848 0 75800 -405.20848 -405.20848 -4.2705176e-08 -2.4444398e-07 -3.2602606e-08 1.4893105e-07 -405.20848 0 75900 -405.20848 -405.20848 -8.8641748e-09 -3.1266385e-08 -9.3377314e-10 5.6076335e-09 -405.20848 0 75911 -405.20848 -405.20848 2.5155876e-09 9.4378395e-08 1.1727903e-08 -9.8559535e-08 -405.20848 0 Loop time of 12.5413 on 1 procs for 601 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 = -405.208456738 -405.208479093 -405.208479093 Force two-norm initial, final = 0.131955 1.17268e-10 Force max component initial, final = 0.0898205 8.41226e-11 Final line search alpha, max atom move = 1 8.41226e-11 Iterations, force evaluations = 601 1202 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.182 | 11.182 | 11.182 | 0.0 | 89.16 Neigh | 0.125 | 0.125 | 0.125 | 0.0 | 1.00 Comm | 0.40793 | 0.40793 | 0.40793 | 0.0 | 3.25 Output | 0.00029182 | 0.00029182 | 0.00029182 | 0.0 | 0.00 Modify | 0.0013757 | 0.0013757 | 0.0013757 | 0.0 | 0.01 Other | | 0.8248 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7431 ave 7431 max 7431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43603 ave 43603 max 43603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43603 Ave neighs/atom = 375.888 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 : 75911 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 75911 -405.19963 -405.19963 16.852167 -102.64423 76.463962 76.736773 -405.19963 0 76000 -405.19965 -405.19965 2.6213326 0.62293422 6.941856 0.29920756 -405.19965 0 76100 -405.19965 -405.19965 0.005271869 0.22773939 -0.12401422 -0.087909562 -405.19965 0 76200 -405.19965 -405.19965 0.011240964 0.029334126 0.025345665 -0.020956898 -405.19965 0 76300 -405.19965 -405.19965 0.036476614 0.046140876 -0.030455289 0.093744256 -405.19965 0 76400 -405.19965 -405.19965 -0.048617304 -0.044351575 -0.049103037 -0.052397299 -405.19965 0 76500 -405.19965 -405.19965 0.0022434658 0.0016856617 0.0064774571 -0.0014327214 -405.19965 0 76600 -405.19965 -405.19965 -0.0027128169 -0.00377591 -0.001553461 -0.0028090798 -405.19965 0 76631 -405.19965 -405.19965 -0.000166062 -0.0089777429 0.0022698791 0.0062096778 -405.19965 0 Loop time of 14.5563 on 1 procs for 720 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.199631296 -405.199653227 -405.199653227 Force two-norm initial, final = 0.12925 1.11482e-05 Force max component initial, final = 0.0876113 7.66339e-06 Final line search alpha, max atom move = 1 7.66339e-06 Iterations, force evaluations = 720 1440 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.203 | 13.203 | 13.203 | 0.0 | 90.71 Neigh | 0.11816 | 0.11816 | 0.11816 | 0.0 | 0.81 Comm | 0.31507 | 0.31507 | 0.31507 | 0.0 | 2.16 Output | 0.0003314 | 0.0003314 | 0.0003314 | 0.0 | 0.00 Modify | 0.022058 | 0.022058 | 0.022058 | 0.0 | 0.15 Other | | 0.8972 | | | 6.16 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7431 ave 7431 max 7431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43595 ave 43595 max 43595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43595 Ave neighs/atom = 375.819 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 : 76631 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76631 -405.19088 -405.19088 16.742437 -99.912403 74.01088 76.128834 -405.19088 0 76700 -405.1909 -405.1909 -1.7025163 -1.5364612 0.63760153 -4.2086892 -405.1909 0 76800 -405.1909 -405.1909 0.33934274 0.25846855 0.34958815 0.40997151 -405.1909 0 76900 -405.1909 -405.1909 -0.0066829634 -0.013117396 0.0083263539 -0.015257848 -405.1909 0 76908 -405.1909 -405.1909 0.008201299 0.0016989047 0.031950285 -0.0090452927 -405.1909 0 Loop time of 5.6847 on 1 procs for 277 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.190878093 -405.190899475 -405.190899475 Force two-norm initial, final = 0.126324 3.17003e-05 Force max component initial, final = 0.0852807 2.72707e-05 Final line search alpha, max atom move = 1 2.72707e-05 Iterations, force evaluations = 277 554 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1394 | 5.1394 | 5.1394 | 0.0 | 90.41 Neigh | 0.14206 | 0.14206 | 0.14206 | 0.0 | 2.50 Comm | 0.082198 | 0.082198 | 0.082198 | 0.0 | 1.45 Output | 0.00014877 | 0.00014877 | 0.00014877 | 0.0 | 0.00 Modify | 0.021121 | 0.021121 | 0.021121 | 0.0 | 0.37 Other | | 0.2998 | | | 5.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7421 ave 7421 max 7421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43596 ave 43596 max 43596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43596 Ave neighs/atom = 375.828 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 : 76908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 76908 -405.18223 -405.18223 16.584074 -97.016379 71.530857 75.237744 -405.18223 0 77000 -405.18225 -405.18225 -0.32484155 -1.6643761 -0.48637026 1.1762217 -405.18225 0 77100 -405.18225 -405.18225 -0.017164962 0.14351461 0.18980902 -0.38481851 -405.18225 0 77200 -405.18225 -405.18225 0.045130844 0.03066173 0.13351053 -0.028779725 -405.18225 0 77300 -405.18225 -405.18225 -0.020830131 -0.060881121 0.063664915 -0.065274187 -405.18225 0 77400 -405.18225 -405.18225 0.0072055179 -0.0074515968 0.0077488824 0.021319268 -405.18225 0 77500 -405.18225 -405.18225 0.0051276538 0.0041027756 0.0065362075 0.0047439782 -405.18225 0 77504 -405.18225 -405.18225 -4.7890932e-06 -0.00034913953 -8.2343485e-05 0.00041711573 -405.18225 0 Loop time of 12.0982 on 1 procs for 596 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.182226988 -405.182247754 -405.182247754 Force two-norm initial, final = 0.123165 1.73893e-06 Force max component initial, final = 0.0828098 3.79968e-07 Final line search alpha, max atom move = 1 3.79968e-07 Iterations, force evaluations = 596 1192 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.907 | 10.907 | 10.907 | 0.0 | 90.15 Neigh | 0.14255 | 0.14255 | 0.14255 | 0.0 | 1.18 Comm | 0.28845 | 0.28845 | 0.28845 | 0.0 | 2.38 Output | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.00 Modify | 0.00137 | 0.00137 | 0.00137 | 0.0 | 0.01 Other | | 0.7589 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7421 ave 7421 max 7421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43588 ave 43588 max 43588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43588 Ave neighs/atom = 375.759 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 : 77504 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 77504 -405.17371 -405.17371 16.353906 -93.994871 68.938014 74.118575 -405.17371 0 77600 -405.17373 -405.17373 -0.85886125 -0.61121663 -2.5229452 0.55757803 -405.17373 0 77700 -405.17373 -405.17373 -0.053230639 0.031306632 -0.15451941 -0.036479143 -405.17373 0 77800 -405.17373 -405.17373 0.0555077 -0.013427166 -0.16387545 0.34382571 -405.17373 0 77900 -405.17373 -405.17373 -0.030491219 -0.045449869 -0.027798842 -0.018224946 -405.17373 0 78000 -405.17373 -405.17373 -0.0075191283 -0.004132079 -0.0081694253 -0.010255881 -405.17373 0 78100 -405.17373 -405.17373 -0.0043601909 -0.010999768 -0.0048704147 0.0027896098 -405.17373 0 78200 -405.17373 -405.17373 -0.00028548674 0.0034645303 -0.0017617601 -0.0025592304 -405.17373 0 78300 -405.17373 -405.17373 -2.3572477e-07 -3.2387917e-07 -5.0546021e-07 1.2216508e-07 -405.17373 0 78400 -405.17373 -405.17373 1.8848665e-08 2.5457873e-08 7.3027216e-09 2.37854e-08 -405.17373 0 78454 -405.17373 -405.17373 -4.3697072e-09 -6.82003e-09 -2.4791615e-09 -3.8099302e-09 -405.17373 0 Loop time of 19.1362 on 1 procs for 950 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.173706756 -405.173728225 -405.173728225 Force two-norm initial, final = 0.119784 1.07809e-11 Force max component initial, final = 0.0802321 5.82181e-12 Final line search alpha, max atom move = 1 5.82181e-12 Iterations, force evaluations = 950 1900 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.357 | 17.357 | 17.357 | 0.0 | 90.70 Neigh | 0.11105 | 0.11105 | 0.11105 | 0.0 | 0.58 Comm | 0.27299 | 0.27299 | 0.27299 | 0.0 | 1.43 Output | 0.0004344 | 0.0004344 | 0.0004344 | 0.0 | 0.00 Modify | 0.0022001 | 0.0022001 | 0.0022001 | 0.0 | 0.01 Other | | 1.393 | | | 7.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7421 ave 7421 max 7421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43590 ave 43590 max 43590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43590 Ave neighs/atom = 375.776 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 : 78454 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 78454 -405.16538 -405.16538 15.950371 -96.538484 66.222317 78.16728 -405.16538 0 78500 -405.1654 -405.1654 -3.7177383 -9.5682688 -2.9540289 1.3690828 -405.1654 0 78600 -405.1654 -405.1654 -0.049415692 0.44446624 1.8501349 -2.4428482 -405.1654 0 78700 -405.1654 -405.1654 1.5324612 2.3119238 0.48582011 1.7996399 -405.1654 0 78800 -405.1654 -405.1654 -0.042601787 -0.07783592 -0.02121176 -0.02875768 -405.1654 0 78900 -405.1654 -405.1654 -0.064036776 -0.052572461 -0.080742144 -0.058795724 -405.1654 0 79000 -405.1654 -405.1654 -0.0059673531 -0.0083750004 -0.044683306 0.035156247 -405.1654 0 79100 -405.1654 -405.1654 -0.0012049079 -0.0010462052 -0.0013973993 -0.0011711193 -405.1654 0 79200 -405.1654 -405.1654 -4.1843311e-05 -0.00041721098 -0.00034321019 0.00063489124 -405.1654 0 79227 -405.1654 -405.1654 -3.7258448e-06 -1.8680672e-06 -5.1070356e-06 -4.2024315e-06 -405.1654 0 Loop time of 15.5695 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 = energy tolerance Energy initial, next-to-last, final = -405.165378753 -405.165399137 -405.165399137 Force two-norm initial, final = 0.121961 1.25742e-08 Force max component initial, final = 0.0824048 4.35927e-09 Final line search alpha, max atom move = 1 4.35927e-09 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.016 | 14.016 | 14.016 | 0.0 | 90.03 Neigh | 0.072577 | 0.072577 | 0.072577 | 0.0 | 0.47 Comm | 0.41718 | 0.41718 | 0.41718 | 0.0 | 2.68 Output | 0.00038743 | 0.00038743 | 0.00038743 | 0.0 | 0.00 Modify | 0.0018213 | 0.0018213 | 0.0018213 | 0.0 | 0.01 Other | | 1.061 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43590 ave 43590 max 43590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43590 Ave neighs/atom = 375.776 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 79227 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79227 -405.15725 -405.15725 15.556475 -87.687387 63.516371 70.840441 -405.15725 0 79300 -405.15727 -405.15727 -0.81030839 1.2231867 -3.4071285 -0.24698336 -405.15727 0 79400 -405.15727 -405.15727 1.2747997 -0.1247193 1.9809687 1.9681496 -405.15727 0 79500 -405.15727 -405.15727 -0.12360586 -0.17164461 -0.290817 0.091644041 -405.15727 0 79600 -405.15727 -405.15727 -0.023529891 -0.050135405 -0.01871353 -0.0017407368 -405.15727 0 79700 -405.15727 -405.15727 0.0053317635 0.0026311984 0.0015448052 0.011819287 -405.15727 0 79786 -405.15727 -405.15727 0.00092684648 -0.0040239179 0.0028684826 0.0039359748 -405.15727 0 Loop time of 11.2109 on 1 procs for 559 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.157252021 -405.157270081 -405.157270081 Force two-norm initial, final = 0.112285 7.00753e-06 Force max component initial, final = 0.0748506 3.43503e-06 Final line search alpha, max atom move = 1 3.43503e-06 Iterations, force evaluations = 559 1118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.303 | 10.303 | 10.303 | 0.0 | 91.90 Neigh | 0.043696 | 0.043696 | 0.043696 | 0.0 | 0.39 Comm | 0.27553 | 0.27553 | 0.27553 | 0.0 | 2.46 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.00 Modify | 0.017472 | 0.017472 | 0.017472 | 0.0 | 0.16 Other | | 0.5709 | | | 5.09 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43590 ave 43590 max 43590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43590 Ave neighs/atom = 375.776 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 : 79786 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 79786 -405.14933 -405.14933 15.184206 -84.298113 60.825469 69.025261 -405.14933 0 79800 -405.14935 -405.14935 15.526324 15.595828 24.704076 6.2790689 -405.14935 0 79900 -405.14935 -405.14935 1.1192337 2.814751 0.88428288 -0.34133291 -405.14935 0 80000 -405.14935 -405.14935 -0.048787633 -0.10721987 -0.14250921 0.10336618 -405.14935 0 80100 -405.14935 -405.14935 -0.051482756 -0.027573109 -0.045019071 -0.08185609 -405.14935 0 80200 -405.14935 -405.14935 -1.972384e-05 0.00025641328 -0.00025463069 -6.0954108e-05 -405.14935 0 80300 -405.14935 -405.14935 1.6026803e-08 8.1447701e-08 4.3787945e-07 -4.7124674e-07 -405.14935 0 80373 -405.14935 -405.14935 1.4471471e-08 2.5479387e-08 1.4330219e-08 3.6048058e-09 -405.14935 0 Loop time of 11.8237 on 1 procs for 587 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.149333067 -405.149350107 -405.149350107 Force two-norm initial, final = 0.10832 2.5976e-11 Force max component initial, final = 0.0719583 2.17508e-11 Final line search alpha, max atom move = 1 2.17508e-11 Iterations, force evaluations = 587 1174 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.695 | 10.695 | 10.695 | 0.0 | 90.46 Neigh | 0.0029168 | 0.0029168 | 0.0029168 | 0.0 | 0.02 Comm | 0.3326 | 0.3326 | 0.3326 | 0.0 | 2.81 Output | 0.00028467 | 0.00028467 | 0.00028467 | 0.0 | 0.00 Modify | 0.0013862 | 0.0013862 | 0.0013862 | 0.0 | 0.01 Other | | 0.791 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7420 ave 7420 max 7420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43590 ave 43590 max 43590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43590 Ave neighs/atom = 375.776 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 : 80373 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80373 -405.14165 -405.14165 8.6038459 -82.285948 51.330913 56.766573 -405.14165 0 80400 -405.14166 -405.14166 10.888657 13.390241 2.5034103 16.772319 -405.14166 0 80500 -405.14166 -405.14166 -1.5963229 -2.9309679 -1.6301398 -0.22786081 -405.14166 0 80600 -405.14166 -405.14166 0.22026472 0.19575268 0.18822077 0.2768207 -405.14166 0 80700 -405.14166 -405.14166 0.06761695 0.019514827 0.24449386 -0.061157838 -405.14166 0 80762 -405.14166 -405.14166 0.078325797 0.11236039 0.029114738 0.093502265 -405.14166 0 Loop time of 7.81791 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 = -405.141648207 -405.141662826 -405.141662826 Force two-norm initial, final = 0.09773 0.000135366 Force max component initial, final = 0.0702415 9.59182e-05 Final line search alpha, max atom move = 1 9.59182e-05 Iterations, force evaluations = 389 778 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0513 | 7.0513 | 7.0513 | 0.0 | 90.19 Neigh | 0.086092 | 0.086092 | 0.086092 | 0.0 | 1.10 Comm | 0.168 | 0.168 | 0.168 | 0.0 | 2.15 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.00 Modify | 0.021226 | 0.021226 | 0.021226 | 0.0 | 0.27 Other | | 0.4911 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7420 ave 7420 max 7420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43574 ave 43574 max 43574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43574 Ave neighs/atom = 375.638 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 : 80762 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 80762 -405.13423 -405.13423 8.1754716 -78.554724 48.540529 54.540611 -405.13423 0 80800 -405.13424 -405.13424 -0.41337139 -3.1219032 0.89958152 0.98220754 -405.13424 0 80900 -405.13424 -405.13424 0.95525037 1.4633106 0.82716406 0.57527641 -405.13424 0 81000 -405.13424 -405.13424 0.0082189309 -0.040381564 0.023562001 0.041476356 -405.13424 0 81100 -405.13424 -405.13424 0.078221514 0.095240744 0.10298184 0.036441961 -405.13424 0 81200 -405.13424 -405.13424 0.012274736 0.013806314 0.012670045 0.01034785 -405.13424 0 81294 -405.13424 -405.13424 0.0046338147 0.016772587 0.010587464 -0.013458607 -405.13424 0 Loop time of 10.726 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 = -405.13422711 -405.134240594 -405.134240594 Force two-norm initial, final = 0.0934002 2.06541e-05 Force max component initial, final = 0.0670569 1.43182e-05 Final line search alpha, max atom move = 1 1.43182e-05 Iterations, force evaluations = 532 1064 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5304 | 9.5304 | 9.5304 | 0.0 | 88.85 Neigh | 0.065616 | 0.065616 | 0.065616 | 0.0 | 0.61 Comm | 0.30697 | 0.30697 | 0.30697 | 0.0 | 2.86 Output | 0.00025606 | 0.00025606 | 0.00025606 | 0.0 | 0.00 Modify | 0.0012422 | 0.0012422 | 0.0012422 | 0.0 | 0.01 Other | | 0.8215 | | | 7.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7411 ave 7411 max 7411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43574 ave 43574 max 43574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43574 Ave neighs/atom = 375.638 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 : 81294 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81294 -405.12709 -405.12709 19.874243 -62.943121 59.18781 63.378039 -405.12709 0 81300 -405.1271 -405.1271 -2.6348137 2.9777055 -4.0728424 -6.8093043 -405.1271 0 81400 -405.1271 -405.1271 -1.2512844 -0.17326062 -1.8720593 -1.7085333 -405.1271 0 81500 -405.1271 -405.1271 -0.47695079 -0.39711909 -0.66470989 -0.36902338 -405.1271 0 81538 -405.1271 -405.1271 -0.0032774915 -0.049173002 0.022234332 0.017106195 -405.1271 0 Loop time of 5.00779 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 = -405.127089819 -405.127103762 -405.127103762 Force two-norm initial, final = 0.0932374 6.58168e-05 Force max component initial, final = 0.0541019 4.19779e-05 Final line search alpha, max atom move = 1 4.19779e-05 Iterations, force evaluations = 244 488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3979 | 4.3979 | 4.3979 | 0.0 | 87.82 Neigh | 0.19681 | 0.19681 | 0.19681 | 0.0 | 3.93 Comm | 0.132 | 0.132 | 0.132 | 0.0 | 2.64 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.00 Modify | 0.00056338 | 0.00056338 | 0.00056338 | 0.0 | 0.01 Other | | 0.2804 | | | 5.60 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7420 ave 7420 max 7420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43570 ave 43570 max 43570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43570 Ave neighs/atom = 375.603 Neighbor list builds = 12 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 81538 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 81538 -405.12027 -405.12027 13.107238 -69.847961 49.530856 59.638818 -405.12027 0 81600 -405.12028 -405.12028 -0.50727268 1.7370483 -0.12738113 -3.1314852 -405.12028 0 81700 -405.12028 -405.12028 0.82542263 0.58639217 1.4099306 0.4799451 -405.12028 0 81800 -405.12028 -405.12028 0.010845129 0.015334182 0.018182246 -0.00098104006 -405.12028 0 81900 -405.12028 -405.12028 0.0037831029 0.00064635082 -0.004738948 0.015441906 -405.12028 0 82000 -405.12028 -405.12028 0.0060721398 0.02415308 0.011384196 -0.017320857 -405.12028 0 82083 -405.12028 -405.12028 -3.580056e-05 -0.0015847912 -0.0028736617 0.0043510512 -405.12028 0 Loop time of 11.0339 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 = -405.1202657 -405.120278211 -405.120278211 Force two-norm initial, final = 0.0906879 7.44574e-06 Force max component initial, final = 0.0596258 3.71424e-06 Final line search alpha, max atom move = 1 3.71424e-06 Iterations, force evaluations = 545 1090 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9109 | 9.9109 | 9.9109 | 0.0 | 89.82 Neigh | 0.1324 | 0.1324 | 0.1324 | 0.0 | 1.20 Comm | 0.24669 | 0.24669 | 0.24669 | 0.0 | 2.24 Output | 0.00026441 | 0.00026441 | 0.00026441 | 0.0 | 0.00 Modify | 0.021527 | 0.021527 | 0.021527 | 0.0 | 0.20 Other | | 0.7221 | | | 6.54 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7420 ave 7420 max 7420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43570 ave 43570 max 43570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43570 Ave neighs/atom = 375.603 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 : 82083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82083 -405.11376 -405.11376 12.531598 -65.910704 46.644816 56.860682 -405.11376 0 82100 -405.11377 -405.11377 0.15209546 2.5323742 0.28276513 -2.358853 -405.11377 0 82200 -405.11377 -405.11377 -0.60349717 0.19460638 -3.1927111 1.1876132 -405.11377 0 82300 -405.11377 -405.11377 -0.22733283 -0.24446374 -0.22168958 -0.21584518 -405.11377 0 82400 -405.11377 -405.11377 -0.0017150415 -0.013447171 -0.0063070665 0.014609113 -405.11377 0 82500 -405.11377 -405.11377 -0.00013522947 -0.00014480579 -0.00014393216 -0.00011695046 -405.11377 0 82549 -405.11377 -405.11377 3.8753644e-08 6.0742694e-08 2.8581818e-08 2.6936419e-08 -405.11377 0 Loop time of 9.47123 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 = -405.113756344 -405.113767681 -405.113767681 Force two-norm initial, final = 0.0858507 2.09981e-09 Force max component initial, final = 0.0562653 4.93732e-10 Final line search alpha, max atom move = 1 4.93732e-10 Iterations, force evaluations = 466 932 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5909 | 8.5909 | 8.5909 | 0.0 | 90.71 Neigh | 0.03456 | 0.03456 | 0.03456 | 0.0 | 0.36 Comm | 0.29775 | 0.29775 | 0.29775 | 0.0 | 3.14 Output | 0.00024199 | 0.00024199 | 0.00024199 | 0.0 | 0.00 Modify | 0.0011137 | 0.0011137 | 0.0011137 | 0.0 | 0.01 Other | | 0.5467 | | | 5.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7420 ave 7420 max 7420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43570 ave 43570 max 43570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43570 Ave neighs/atom = 375.603 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 : 82549 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82549 -405.10758 -405.10758 11.918372 -61.938981 43.760501 53.933597 -405.10758 0 82600 -405.10759 -405.10759 2.094202 2.7241707 -0.021966776 3.580402 -405.10759 0 82700 -405.10759 -405.10759 -0.57098675 -0.56732428 -0.55372056 -0.5919154 -405.10759 0 82800 -405.10759 -405.10759 -0.0358079 -0.12198517 -0.10351436 0.11807584 -405.10759 0 82866 -405.10759 -405.10759 -0.0072884384 -0.00072395043 -0.022353017 0.0012116518 -405.10759 0 Loop time of 6.4295 on 1 procs for 317 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.10757955 -405.10758972 -405.10758972 Force two-norm initial, final = 0.0809171 2.10809e-05 Force max component initial, final = 0.0528753 1.90818e-05 Final line search alpha, max atom move = 1 1.90818e-05 Iterations, force evaluations = 317 634 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7478 | 5.7478 | 5.7478 | 0.0 | 89.40 Neigh | 0.055036 | 0.055036 | 0.055036 | 0.0 | 0.86 Comm | 0.22363 | 0.22363 | 0.22363 | 0.0 | 3.48 Output | 0.00014305 | 0.00014305 | 0.00014305 | 0.0 | 0.00 Modify | 0.00071669 | 0.00071669 | 0.00071669 | 0.0 | 0.01 Other | | 0.4022 | | | 6.26 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7420 ave 7420 max 7420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43570 ave 43570 max 43570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43570 Ave neighs/atom = 375.603 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 : 82866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 82866 -405.10178 -405.10178 35.780995 -32.028132 56.754794 82.616321 -405.10178 0 82900 -405.10179 -405.10179 1.5262477 1.847759 4.0058158 -1.2748317 -405.10179 0 83000 -405.10179 -405.10179 -2.3210041 -3.3792476 -1.7218434 -1.8619213 -405.10179 0 83100 -405.10179 -405.10179 -0.84347564 -0.57062372 -1.0754536 -0.88434958 -405.10179 0 83200 -405.10179 -405.10179 0.05428144 0.048524624 0.059764562 0.054555133 -405.10179 0 83300 -405.10179 -405.10179 0.024012129 0.031481352 0.018182551 0.022372484 -405.10179 0 83400 -405.10179 -405.10179 0.00067711192 0.00075232427 0.00070219301 0.00057681847 -405.10179 0 83500 -405.10179 -405.10179 1.0771233e-05 5.7271721e-06 1.4557112e-05 1.2029415e-05 -405.10179 0 83600 -405.10179 -405.10179 2.2498895e-07 -8.3492218e-07 1.5566458e-06 -4.6756779e-08 -405.10179 0 83700 -405.10179 -405.10179 2.6971798e-08 1.576416e-08 -1.5631528e-08 8.0782762e-08 -405.10179 0 83777 -405.10179 -405.10179 -2.6166773e-09 -1.0511672e-08 1.3429935e-09 1.318646e-09 -405.10179 0 Loop time of 18.3575 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 = -405.101776999 -405.101791252 -405.101791252 Force two-norm initial, final = 0.09124 1.13937e-11 Force max component initial, final = 0.0705275 8.97396e-12 Final line search alpha, max atom move = 1 8.97396e-12 Iterations, force evaluations = 911 1822 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.397 | 16.397 | 16.397 | 0.0 | 89.32 Neigh | 0.09487 | 0.09487 | 0.09487 | 0.0 | 0.52 Comm | 0.49073 | 0.49073 | 0.49073 | 0.0 | 2.67 Output | 0.00043607 | 0.00043607 | 0.00043607 | 0.0 | 0.00 Modify | 0.0021274 | 0.0021274 | 0.0021274 | 0.0 | 0.01 Other | | 1.372 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7411 ave 7411 max 7411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43554 ave 43554 max 43554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43554 Ave neighs/atom = 375.466 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 : 83777 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 83777 -405.09641 -405.09641 16.40451 -40.646298 38.092977 51.766852 -405.09641 0 83800 -405.09641 -405.09641 -6.3005452 -2.1661179 -4.8318561 -11.903662 -405.09641 0 83900 -405.09641 -405.09641 1.9578443 0.35972609 3.8687891 1.6450178 -405.09641 0 84000 -405.09641 -405.09641 -0.15215012 -0.044201429 -0.071638328 -0.34061061 -405.09641 0 84100 -405.09641 -405.09641 -0.016764755 -0.074437913 0.013683539 0.010460109 -405.09641 0 84194 -405.09641 -405.09641 6.3137807e-06 -4.5514872e-05 4.3595565e-05 2.0860649e-05 -405.09641 0 Loop time of 8.40523 on 1 procs for 417 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.096405464 -405.096413772 -405.096413772 Force two-norm initial, final = 0.0663852 2.79046e-07 Force max component initial, final = 0.0441932 6.01741e-08 Final line search alpha, max atom move = 1 6.01741e-08 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4719 | 7.4719 | 7.4719 | 0.0 | 88.90 Neigh | 0.062827 | 0.062827 | 0.062827 | 0.0 | 0.75 Comm | 0.19934 | 0.19934 | 0.19934 | 0.0 | 2.37 Output | 0.00018716 | 0.00018716 | 0.00018716 | 0.0 | 0.00 Modify | 0.021438 | 0.021438 | 0.021438 | 0.0 | 0.26 Other | | 0.6495 | | | 7.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7411 ave 7411 max 7411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43550 ave 43550 max 43550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43550 Ave neighs/atom = 375.431 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84194 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84194 -405.09141 -405.09141 9.5379343 -49.957992 34.718315 43.853479 -405.09141 0 84200 -405.09141 -405.09141 -3.2694393 -2.9765785 -0.52045927 -6.3112801 -405.09141 0 84300 -405.09142 -405.09142 0.091339889 0.95672274 1.4834211 -2.1661241 -405.09142 0 84400 -405.09142 -405.09142 -0.086121718 -0.58310855 0.012100174 0.31264322 -405.09142 0 84500 -405.09142 -405.09142 -0.018600145 0.0025554423 0.023801343 -0.08215722 -405.09142 0 84600 -405.09142 -405.09142 -0.00013857046 -0.02302543 -0.0071944947 0.029804213 -405.09142 0 84700 -405.09142 -405.09142 0.0020692951 0.023168635 -0.0032151185 -0.013745631 -405.09142 0 84743 -405.09142 -405.09142 0.0023015033 -0.0046107781 -0.015847212 0.0273625 -405.09142 0 Loop time of 11.0733 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 = -405.091409301 -405.091416078 -405.091416078 Force two-norm initial, final = 0.0652543 3.02433e-05 Force max component initial, final = 0.0426495 2.33594e-05 Final line search alpha, max atom move = 1 2.33594e-05 Iterations, force evaluations = 549 1098 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.179 | 10.179 | 10.179 | 0.0 | 91.92 Neigh | 0.052173 | 0.052173 | 0.052173 | 0.0 | 0.47 Comm | 0.28405 | 0.28405 | 0.28405 | 0.0 | 2.57 Output | 0.020641 | 0.020641 | 0.020641 | 0.0 | 0.19 Modify | 0.0012684 | 0.0012684 | 0.0012684 | 0.0 | 0.01 Other | | 0.5362 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7420 ave 7420 max 7420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43550 ave 43550 max 43550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43550 Ave neighs/atom = 375.431 Neighbor list builds = 8 Dangerous builds = 5 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 84743 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 84743 -405.08682 -405.08682 2.60493 -52.906405 24.908057 35.813138 -405.08682 0 84800 -405.08682 -405.08682 -2.8794013 -3.8837913 -3.5688104 -1.1856023 -405.08682 0 84900 -405.08682 -405.08682 -0.765661 -0.44440583 -1.1361596 -0.71641754 -405.08682 0 85000 -405.08682 -405.08682 0.02182194 0.056500189 0.0061767394 0.002788892 -405.08682 0 85100 -405.08682 -405.08682 0.0042501898 0.0017151023 0.011483284 -0.00044781672 -405.08682 0 85200 -405.08682 -405.08682 5.1330219e-05 0.00022521426 0.0003182536 -0.0003894772 -405.08682 0 85259 -405.08682 -405.08682 5.7113088e-06 9.9806016e-06 1.4232613e-05 -7.0792885e-06 -405.08682 0 Loop time of 10.3376 on 1 procs for 516 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.086816041 -405.086821389 -405.086821389 Force two-norm initial, final = 0.0596386 2.97973e-08 Force max component initial, final = 0.0451669 1.21505e-08 Final line search alpha, max atom move = 1 1.21505e-08 Iterations, force evaluations = 516 1032 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2829 | 9.2829 | 9.2829 | 0.0 | 89.80 Neigh | 0.0028911 | 0.0028911 | 0.0028911 | 0.0 | 0.03 Comm | 0.34607 | 0.34607 | 0.34607 | 0.0 | 3.35 Output | 0.0002315 | 0.0002315 | 0.0002315 | 0.0 | 0.00 Modify | 0.0011337 | 0.0011337 | 0.0011337 | 0.0 | 0.01 Other | | 0.7044 | | | 6.81 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7420 ave 7420 max 7420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43551 ave 43551 max 43551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43551 Ave neighs/atom = 375.44 Neighbor list builds = 2 Dangerous builds = 1 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 85259 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 85259 -405.08263 -405.08263 7.9985238 -41.499065 28.682999 36.811637 -405.08263 0 85300 -405.08263 -405.08263 4.1386475 5.6723827 1.722015 5.0215448 -405.08263 0 85400 -405.08263 -405.08263 -0.37458319 0.025134393 -0.34590674 -0.80297723 -405.08263 0 85500 -405.08263 -405.08263 -0.021117136 -0.08465783 -0.072511596 0.093818016 -405.08263 0 85600 -405.08263 -405.08263 -0.092107946 -0.055039949 -0.10537239 -0.1159115 -405.08263 0 85700 -405.08263 -405.08263 -0.014090865 -0.01862735 -0.013702222 -0.0099430223 -405.08263 0 85800 -405.08263 -405.08263 0.00072428257 0.0027290309 0.0013419593 -0.0018981425 -405.08263 0 85900 -405.08263 -405.08263 -0.00016284216 0.001234705 -0.0037283697 0.0020051382 -405.08263 0 86000 -405.08263 -405.08263 -4.1117401e-05 0.00016266312 -0.00026836624 -1.7649092e-05 -405.08263 0 86040 -405.08263 -405.08263 -3.4106832e-08 -2.6914509e-08 -4.1387771e-08 -3.4018217e-08 -405.08263 0 Loop time of 15.7206 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 = -405.082626068 -405.082630867 -405.082630867 Force two-norm initial, final = 0.0543647 7.81833e-11 Force max component initial, final = 0.0354284 3.53332e-11 Final line search alpha, max atom move = 1 3.53332e-11 Iterations, force evaluations = 781 1562 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.203 | 14.203 | 14.203 | 0.0 | 90.35 Neigh | 0.046561 | 0.046561 | 0.046561 | 0.0 | 0.30 Comm | 0.4867 | 0.4867 | 0.4867 | 0.0 | 3.10 Output | 0.00038695 | 0.00038695 | 0.00038695 | 0.0 | 0.00 Modify | 0.022197 | 0.022197 | 0.022197 | 0.0 | 0.14 Other | | 0.9616 | | | 6.12 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7420 ave 7420 max 7420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43559 ave 43559 max 43559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43559 Ave neighs/atom = 375.509 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86040 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86040 -405.07885 -405.07885 7.2310519 -37.166045 25.686612 33.172588 -405.07885 0 86100 -405.07885 -405.07885 0.51364939 -0.7997921 1.2877716 1.0529687 -405.07885 0 86200 -405.07885 -405.07885 0.09915415 -0.025778357 -0.14064779 0.4638886 -405.07885 0 86300 -405.07885 -405.07885 0.11074174 0.10884676 0.16666703 0.056711428 -405.07885 0 86400 -405.07885 -405.07885 0.0051661382 0.0047649321 0.0073951954 0.003338287 -405.07885 0 86500 -405.07885 -405.07885 -0.001681101 -0.013417321 0.019555276 -0.011181259 -405.07885 0 86600 -405.07885 -405.07885 -0.0050607593 0.00021271351 -0.012469166 -0.0029258257 -405.07885 0 86700 -405.07885 -405.07885 -0.00020295015 -0.00095664357 -5.154497e-05 0.0003993381 -405.07885 0 86800 -405.07885 -405.07885 -1.1493869e-07 4.8400343e-07 1.0200069e-06 -1.8488264e-06 -405.07885 0 86898 -405.07885 -405.07885 5.3749274e-09 7.5286805e-09 5.8758651e-10 8.0085152e-09 -405.07885 0 Loop time of 17.2626 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 = -405.078848069 -405.078851984 -405.078851984 Force two-norm initial, final = 0.0488066 1.01911e-11 Force max component initial, final = 0.0317294 6.837e-12 Final line search alpha, max atom move = 1 6.837e-12 Iterations, force evaluations = 858 1716 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.787 | 15.787 | 15.787 | 0.0 | 91.45 Neigh | 0.046633 | 0.046633 | 0.046633 | 0.0 | 0.27 Comm | 0.39168 | 0.39168 | 0.39168 | 0.0 | 2.27 Output | 0.00040436 | 0.00040436 | 0.00040436 | 0.0 | 0.00 Modify | 0.0020778 | 0.0020778 | 0.0020778 | 0.0 | 0.01 Other | | 1.035 | | | 6.00 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7411 ave 7411 max 7411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43559 ave 43559 max 43559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43559 Ave neighs/atom = 375.509 Neighbor list builds = 4 Dangerous builds = 3 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 86898 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 86898 -405.07549 -405.07549 0.27945267 -34.25862 15.908454 19.188525 -405.07549 0 86900 -405.07549 -405.07549 1.4283019 4.6411422 -9.2379389 8.8817025 -405.07549 0 87000 -405.0755 -405.0755 0.083631615 0.66531342 0.14346117 -0.55787975 -405.0755 0 87097 -405.0755 -405.0755 0.010707708 0.0093679195 0.043902363 -0.021147159 -405.0755 0 Loop time of 4.01873 on 1 procs for 199 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.075493711 -405.075496186 -405.075496186 Force two-norm initial, final = 0.0370627 4.89468e-05 Force max component initial, final = 0.0292475 3.74803e-05 Final line search alpha, max atom move = 1 3.74803e-05 Iterations, force evaluations = 199 398 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5452 | 3.5452 | 3.5452 | 0.0 | 88.22 Neigh | 0.023364 | 0.023364 | 0.023364 | 0.0 | 0.58 Comm | 0.078221 | 0.078221 | 0.078221 | 0.0 | 1.95 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.00 Modify | 0.00045443 | 0.00045443 | 0.00045443 | 0.0 | 0.01 Other | | 0.3714 | | | 9.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7411 ave 7411 max 7411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43543 ave 43543 max 43543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43543 Ave neighs/atom = 375.371 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 : 87097 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87097 -405.07258 -405.07258 -0.55595317 -29.822118 12.878421 15.275837 -405.07258 0 87100 -405.07258 -405.07258 25.201485 22.278184 10.676588 42.649684 -405.07258 0 87200 -405.07258 -405.07258 0.13983542 0.38998042 -0.18995755 0.21948338 -405.07258 0 87300 -405.07258 -405.07258 0.10564624 0.078488804 0.22242878 0.016021138 -405.07258 0 87400 -405.07258 -405.07258 0.0021940767 0.0020126314 0.013700194 -0.0091305956 -405.07258 0 87417 -405.07258 -405.07258 -0.0026366972 -0.0026883871 -0.0037481016 -0.0014736028 -405.07258 0 Loop time of 6.45518 on 1 procs for 320 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.072578076 -405.07257986 -405.07257986 Force two-norm initial, final = 0.0315852 4.19619e-06 Force max component initial, final = 0.0254599 3.19983e-06 Final line search alpha, max atom move = 1 3.19983e-06 Iterations, force evaluations = 320 640 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7993 | 5.7993 | 5.7993 | 0.0 | 89.84 Neigh | 0.043745 | 0.043745 | 0.043745 | 0.0 | 0.68 Comm | 0.12978 | 0.12978 | 0.12978 | 0.0 | 2.01 Output | 0.00018573 | 0.00018573 | 0.00018573 | 0.0 | 0.00 Modify | 0.00074363 | 0.00074363 | 0.00074363 | 0.0 | 0.01 Other | | 0.4814 | | | 7.46 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7411 ave 7411 max 7411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43543 ave 43543 max 43543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43543 Ave neighs/atom = 375.371 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 : 87417 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 87417 -405.07012 -405.07012 10.825605 -10.663093 16.967382 26.172526 -405.07012 0 87500 -405.07012 -405.07012 0.70519621 0.54073332 0.52254263 1.0523127 -405.07012 0 87600 -405.07012 -405.07012 -0.075753908 -0.099188357 -0.091515744 -0.036557623 -405.07012 0 87700 -405.07012 -405.07012 0.13111598 0.19651322 0.091126224 0.10570849 -405.07012 0 87800 -405.07012 -405.07012 -0.020478178 -0.054901055 -0.032438009 0.025904531 -405.07012 0 87900 -405.07012 -405.07012 0.040786454 0.074206972 0.044837193 0.0033151967 -405.07012 0 88000 -405.07012 -405.07012 -0.0075953771 -0.0093154315 -0.0073629575 -0.0061077424 -405.07012 0 88100 -405.07012 -405.07012 0.0019224339 0.0014734488 0.0017710261 0.0025228267 -405.07012 0 88200 -405.07012 -405.07012 -1.7197169e-08 2.6324667e-07 -2.2597284e-07 -8.8865336e-08 -405.07012 0 88300 -405.07012 -405.07012 3.7535827e-08 -6.7621396e-09 3.7978479e-08 8.1391142e-08 -405.07012 0 88348 -405.07012 -405.07012 3.0348087e-10 2.7676631e-09 1.6404076e-09 -3.497628e-09 -405.07012 0 Loop time of 18.6469 on 1 procs for 931 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.070122093 -405.070124262 -405.070124262 Force two-norm initial, final = 0.028979 4.97243e-12 Force max component initial, final = 0.0223442 2.98602e-12 Final line search alpha, max atom move = 1 2.98602e-12 Iterations, force evaluations = 931 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.002 | 17.002 | 17.002 | 0.0 | 91.18 Neigh | 0.0028188 | 0.0028188 | 0.0028188 | 0.0 | 0.02 Comm | 0.41355 | 0.41355 | 0.41355 | 0.0 | 2.22 Output | 0.00045156 | 0.00045156 | 0.00045156 | 0.0 | 0.00 Modify | 0.0021172 | 0.0021172 | 0.0021172 | 0.0 | 0.01 Other | | 1.226 | | | 6.58 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7420 ave 7420 max 7420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43544 ave 43544 max 43544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43544 Ave neighs/atom = 375.379 Neighbor list builds = 2 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 88348 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 88348 -405.06811 -405.06811 3.8444477 -19.652601 13.509288 17.676656 -405.06811 0 88400 -405.06811 -405.06811 -0.83453763 -0.80095143 -0.97290928 -0.72975217 -405.06811 0 88500 -405.06811 -405.06811 -0.11574799 -0.21675984 -0.082267054 -0.048217089 -405.06811 0 88600 -405.06811 -405.06811 -0.10981914 -0.12124966 0.042439634 -0.25064739 -405.06811 0 88700 -405.06811 -405.06811 0.00064178481 -0.0051501754 0.010987397 -0.0039118667 -405.06811 0 88800 -405.06811 -405.06811 -1.0467023e-06 -4.6157584e-07 -1.6799848e-06 -9.9854615e-07 -405.06811 0 88900 -405.06811 -405.06811 1.0220486e-09 3.8340914e-10 -5.5188287e-09 8.2015653e-09 -405.06811 0 89000 -405.06811 -405.06811 4.8618597e-09 8.8869906e-09 2.6468247e-08 -2.0769659e-08 -405.06811 0 89027 -405.06811 -405.06811 -1.4675528e-09 -2.1065624e-09 -3.5247721e-09 1.2286761e-09 -405.06811 0 Loop time of 13.6281 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 = -405.068109852 -405.068111073 -405.068111073 Force two-norm initial, final = 0.025913 6.03804e-12 Force max component initial, final = 0.0167781 3.0092e-12 Final line search alpha, max atom move = 1 3.0092e-12 Iterations, force evaluations = 679 1358 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.416 | 12.416 | 12.416 | 0.0 | 91.11 Neigh | 0.039447 | 0.039447 | 0.039447 | 0.0 | 0.29 Comm | 0.39649 | 0.39649 | 0.39649 | 0.0 | 2.91 Output | 0.00034022 | 0.00034022 | 0.00034022 | 0.0 | 0.00 Modify | 0.0015476 | 0.0015476 | 0.0015476 | 0.0 | 0.01 Other | | 0.7744 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7420 ave 7420 max 7420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43548 ave 43548 max 43548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43548 Ave neighs/atom = 375.414 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 : 89027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89027 -405.06656 -405.06656 2.9439012 -15.807813 5.32146 19.318057 -405.06656 0 89100 -405.06656 -405.06656 0.0012614865 -1.1333755 -0.84066151 1.9778215 -405.06656 0 89200 -405.06656 -405.06656 0.03251714 0.036165691 -0.20519777 0.26658349 -405.06656 0 89300 -405.06656 -405.06656 -0.21559404 -0.039227155 0.0018697697 -0.60942472 -405.06656 0 89400 -405.06656 -405.06656 0.0046277894 -0.016841679 -0.01328955 0.044014597 -405.06656 0 89442 -405.06656 -405.06656 0.00036823757 0.0012154483 -0.00053395405 0.00042321848 -405.06656 0 Loop time of 8.31943 on 1 procs for 415 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.066559599 -405.066560651 -405.066560651 Force two-norm initial, final = 0.0223003 3.1658e-06 Force max component initial, final = 0.0164925 1.03768e-06 Final line search alpha, max atom move = 1 1.03768e-06 Iterations, force evaluations = 415 830 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5127 | 7.5127 | 7.5127 | 0.0 | 90.30 Neigh | 0.023324 | 0.023324 | 0.023324 | 0.0 | 0.28 Comm | 0.25984 | 0.25984 | 0.25984 | 0.0 | 3.12 Output | 0.020589 | 0.020589 | 0.020589 | 0.0 | 0.25 Modify | 0.00093937 | 0.00093937 | 0.00093937 | 0.0 | 0.01 Other | | 0.5021 | | | 6.03 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7411 ave 7411 max 7411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43560 ave 43560 max 43560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43560 Ave neighs/atom = 375.517 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 : 89442 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89442 -405.06548 -405.06548 2.0285861 -10.753112 7.3043221 9.5345486 -405.06548 0 89500 -405.06548 -405.06548 0.43806018 0.30659768 0.37589483 0.63168801 -405.06548 0 89600 -405.06548 -405.06548 -0.13467094 -0.082987528 -0.30629246 -0.014732835 -405.06548 0 89700 -405.06548 -405.06548 0.074467615 0.17214153 0.093752093 -0.042490772 -405.06548 0 89800 -405.06548 -405.06548 -0.00033869978 0.0028551501 -0.0019982922 -0.0018729572 -405.06548 0 89842 -405.06548 -405.06548 -1.9676109e-05 0.00017590611 0.00025236471 -0.00048729914 -405.06548 0 Loop time of 8.03611 on 1 procs for 400 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.065477728 -405.065478194 -405.065478194 Force two-norm initial, final = 0.0141739 8.55065e-07 Force max component initial, final = 0.00918033 4.16025e-07 Final line search alpha, max atom move = 1 4.16025e-07 Iterations, force evaluations = 400 800 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2394 | 7.2394 | 7.2394 | 0.0 | 90.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16499 | 0.16499 | 0.16499 | 0.0 | 2.05 Output | 0.00022006 | 0.00022006 | 0.00022006 | 0.0 | 0.00 Modify | 0.00097966 | 0.00097966 | 0.00097966 | 0.0 | 0.01 Other | | 0.6306 | | | 7.85 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7411 ave 7411 max 7411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43559 ave 43559 max 43559 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43559 Ave neighs/atom = 375.509 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 89842 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 89842 -405.06485 -405.06485 1.1802088 -6.2358582 4.2550483 5.5214363 -405.06485 0 89900 -405.06485 -405.06485 0.031892392 -0.37812738 0.06398845 0.40981611 -405.06485 0 90000 -405.06485 -405.06485 -0.045288364 -0.012624137 -0.11350448 -0.0097364804 -405.06485 0 90100 -405.06485 -405.06485 0.021481901 -0.00021688992 0.050664836 0.013997758 -405.06485 0 90200 -405.06485 -405.06485 -0.00032054522 0.0063297223 0.022147412 -0.02943877 -405.06485 0 90300 -405.06485 -405.06485 9.4648306e-08 -1.0908748e-06 1.9296612e-06 -5.5484152e-07 -405.06485 0 90400 -405.06485 -405.06485 1.8486801e-09 -6.2274764e-09 1.8274913e-08 -6.5013966e-09 -405.06485 0 90451 -405.06485 -405.06485 -1.4178926e-08 2.7714692e-10 -5.0865688e-08 8.0517618e-09 -405.06485 0 Loop time of 12.1721 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 = -405.064848466 -405.064848724 -405.064848724 Force two-norm initial, final = 0.00838274 4.4596e-11 Force max component initial, final = 0.00532379 4.3426e-11 Final line search alpha, max atom move = 1 4.3426e-11 Iterations, force evaluations = 609 1218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.043 | 11.043 | 11.043 | 0.0 | 90.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19048 | 0.19048 | 0.19048 | 0.0 | 1.56 Output | 0.020665 | 0.020665 | 0.020665 | 0.0 | 0.17 Modify | 0.0013635 | 0.0013635 | 0.0013635 | 0.0 | 0.01 Other | | 0.9166 | | | 7.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7411 ave 7411 max 7411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43551 ave 43551 max 43551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43551 Ave neighs/atom = 375.44 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90451 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90451 -405.06467 -405.06467 0.32937924 -1.7118094 1.2033429 1.4966042 -405.06467 0 90500 -405.06467 -405.06467 0.098577133 0.008316211 0.2268347 0.060580489 -405.06467 0 90581 -405.06467 -405.06467 0.01674402 0.034812081 -0.0053662083 0.020786187 -405.06467 0 Loop time of 2.60054 on 1 procs for 130 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.064673603 -405.06467376 -405.06467376 Force two-norm initial, final = 0.00299812 5.85978e-05 Force max component initial, final = 0.00146144 2.97205e-05 Final line search alpha, max atom move = 1 2.97205e-05 Iterations, force evaluations = 130 260 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3965 | 2.3965 | 2.3965 | 0.0 | 92.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092685 | 0.092685 | 0.092685 | 0.0 | 3.56 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.0002749 | 0.0002749 | 0.0002749 | 0.0 | 0.01 Other | | 0.111 | | | 4.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7420 ave 7420 max 7420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43535 ave 43535 max 43535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43535 Ave neighs/atom = 375.302 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90581 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90581 -405.06495 -405.06495 -0.5053699 2.8481338 -1.8533238 -2.5109197 -405.06495 0 90600 -405.06495 -405.06495 -1.6190947 -2.8792527 -2.2056362 0.22760476 -405.06495 0 90700 -405.06495 -405.06495 -0.039628745 -0.02940781 -0.012189664 -0.077288761 -405.06495 0 90800 -405.06495 -405.06495 0.019895763 0.0086367456 -0.016315837 0.06736638 -405.06495 0 90881 -405.06495 -405.06495 -0.0058543182 -0.015419786 0.02824203 -0.030385199 -405.06495 0 Loop time of 6.03295 on 1 procs for 300 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.06495355 -405.064953735 -405.064953735 Force two-norm initial, final = 0.00419082 3.96541e-05 Force max component initial, final = 0.00243157 2.59411e-05 Final line search alpha, max atom move = 1 2.59411e-05 Iterations, force evaluations = 300 600 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.465 | 5.465 | 5.465 | 0.0 | 90.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18464 | 0.18464 | 0.18464 | 0.0 | 3.06 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.00 Modify | 0.00069928 | 0.00069928 | 0.00069928 | 0.0 | 0.01 Other | | 0.3825 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7420 ave 7420 max 7420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43527 ave 43527 max 43527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43527 Ave neighs/atom = 375.233 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 90881 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 90881 -405.06569 -405.06569 -1.3779591 7.319313 -4.8696053 -6.5835851 -405.06569 0 90900 -405.06569 -405.06569 -0.413294 -0.39080459 -0.15682542 -0.692252 -405.06569 0 91000 -405.06569 -405.06569 0.075133742 0.1238043 -0.01214626 0.11374318 -405.06569 0 91100 -405.06569 -405.06569 -0.074627528 0.067152582 -0.12243445 -0.16860071 -405.06569 0 91200 -405.06569 -405.06569 -0.0098344383 0.0044528932 0.0047668386 -0.038723047 -405.06569 0 91300 -405.06569 -405.06569 0.0021635058 0.00082774715 0.0023498062 0.003312964 -405.06569 0 91351 -405.06569 -405.06569 -3.7726237e-06 1.0099691e-05 -1.9084854e-05 -2.332708e-06 -405.06569 0 Loop time of 9.39489 on 1 procs for 470 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.065687673 -405.065687969 -405.065687969 Force two-norm initial, final = 0.00976407 2.05664e-08 Force max component initial, final = 0.00624879 1.62935e-08 Final line search alpha, max atom move = 1 1.62935e-08 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5299 | 8.5299 | 8.5299 | 0.0 | 90.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17417 | 0.17417 | 0.17417 | 0.0 | 1.85 Output | 0.0002389 | 0.0002389 | 0.0002389 | 0.0 | 0.00 Modify | 0.0010605 | 0.0010605 | 0.0010605 | 0.0 | 0.01 Other | | 0.6895 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7411 ave 7411 max 7411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43527 ave 43527 max 43527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43527 Ave neighs/atom = 375.233 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 91351 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91351 -405.06687 -405.06687 -2.2183482 11.847213 -7.9446571 -10.5576 -405.06687 0 91400 -405.06687 -405.06687 0.49873637 -0.17412847 1.1337371 0.53660043 -405.06687 0 91500 -405.06687 -405.06687 -0.1215951 -0.13382855 -0.14571811 -0.085238623 -405.06687 0 91600 -405.06687 -405.06687 0.0050610857 -0.13832877 0.046035714 0.10747632 -405.06687 0 91700 -405.06687 -405.06687 -0.031393692 -0.05034358 -0.026201673 -0.017635823 -405.06687 0 91800 -405.06687 -405.06687 0.0062911104 -0.0055269425 0.011061535 0.013338739 -405.06687 0 91900 -405.06687 -405.06687 -0.00054105016 -0.00093779623 -0.00060596538 -7.9388875e-05 -405.06687 0 91943 -405.06687 -405.06687 0.0018507483 0.0027168836 0.00093115964 0.0019042016 -405.06687 0 Loop time of 11.8779 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 = -405.066874161 -405.066874692 -405.066874692 Force two-norm initial, final = 0.0155719 3.17344e-06 Force max component initial, final = 0.0101144 2.31949e-06 Final line search alpha, max atom move = 1 2.31949e-06 Iterations, force evaluations = 592 1184 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.661 | 10.661 | 10.661 | 0.0 | 89.76 Neigh | 0.002872 | 0.002872 | 0.002872 | 0.0 | 0.02 Comm | 0.36454 | 0.36454 | 0.36454 | 0.0 | 3.07 Output | 0.00032926 | 0.00032926 | 0.00032926 | 0.0 | 0.00 Modify | 0.001369 | 0.001369 | 0.001369 | 0.0 | 0.01 Other | | 0.8477 | | | 7.14 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7411 ave 7411 max 7411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43523 ave 43523 max 43523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43523 Ave neighs/atom = 375.198 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 : 91943 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 91943 -405.06852 -405.06852 3.0532112 23.438669 -4.2890162 -9.9900188 -405.06852 0 92000 -405.06852 -405.06852 0.059008946 0.098431621 0.072317162 0.0062780552 -405.06852 0 92100 -405.06852 -405.06852 -0.041520195 -0.02488546 0.055911526 -0.15558665 -405.06852 0 92200 -405.06852 -405.06852 -0.046996203 0.019118163 -0.036732036 -0.12337474 -405.06852 0 92255 -405.06852 -405.06852 0.018879891 -0.026017915 -0.010488816 0.093146403 -405.06852 0 Loop time of 6.22796 on 1 procs for 312 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.068520979 -405.068521619 -405.068521619 Force two-norm initial, final = 0.0224594 9.75654e-05 Force max component initial, final = 0.0200105 7.9523e-05 Final line search alpha, max atom move = 1 7.9523e-05 Iterations, force evaluations = 312 624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6739 | 5.6739 | 5.6739 | 0.0 | 91.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18529 | 0.18529 | 0.18529 | 0.0 | 2.98 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.00 Modify | 0.00070524 | 0.00070524 | 0.00070524 | 0.0 | 0.01 Other | | 0.3679 | | | 5.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7411 ave 7411 max 7411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43510 ave 43510 max 43510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43510 Ave neighs/atom = 375.086 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 : 92255 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92255 -405.07062 -405.07062 -3.9405154 20.740052 -14.121265 -18.440333 -405.07062 0 92300 -405.07062 -405.07062 -0.19441095 -1.5938349 -0.45946321 1.4700652 -405.07062 0 92400 -405.07062 -405.07062 0.038890642 -0.13621984 0.22379398 0.029097786 -405.07062 0 92500 -405.07062 -405.07062 -0.13735141 -0.44798141 -0.058298628 0.094225803 -405.07062 0 92600 -405.07062 -405.07062 -0.0096893544 -0.007156525 -0.02196684 5.5301389e-05 -405.07062 0 92700 -405.07062 -405.07062 1.260792e-06 1.2295766e-06 1.5305335e-06 1.0222661e-06 -405.07062 0 92800 -405.07062 -405.07062 4.8301472e-09 6.5829817e-09 1.1536339e-08 -3.6288795e-09 -405.07062 0 92829 -405.07062 -405.07062 2.5334771e-08 1.6694491e-08 2.9807624e-08 2.9502198e-08 -405.07062 0 Loop time of 11.497 on 1 procs for 574 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.070618765 -405.070620101 -405.070620101 Force two-norm initial, final = 0.0271707 4.46061e-11 Force max component initial, final = 0.0177066 2.5448e-11 Final line search alpha, max atom move = 1 2.5448e-11 Iterations, force evaluations = 574 1148 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.628 | 10.628 | 10.628 | 0.0 | 92.44 Neigh | 0.002862 | 0.002862 | 0.002862 | 0.0 | 0.02 Comm | 0.20393 | 0.20393 | 0.20393 | 0.0 | 1.77 Output | 0.00028872 | 0.00028872 | 0.00028872 | 0.0 | 0.00 Modify | 0.0013392 | 0.0013392 | 0.0013392 | 0.0 | 0.01 Other | | 0.6606 | | | 5.75 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7420 ave 7420 max 7420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43518 ave 43518 max 43518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43518 Ave neighs/atom = 375.155 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 : 92829 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 92829 -405.07317 -405.07317 -4.8280493 13.127971 -10.812947 -16.799172 -405.07317 0 92900 -405.07317 -405.07317 -0.2731337 -0.49865215 -0.7955631 0.47481413 -405.07317 0 93000 -405.07317 -405.07317 0.0084056303 0.025751734 -1.8216734e-05 -0.00051662612 -405.07317 0 93100 -405.07317 -405.07317 0.002024675 0.0018132709 0.0018123194 0.0024484348 -405.07317 0 93200 -405.07317 -405.07317 6.2587438e-07 6.5561778e-07 6.462619e-07 5.7574347e-07 -405.07317 0 93243 -405.07317 -405.07317 8.2004909e-09 3.0605097e-08 2.6594611e-09 -8.6630856e-09 -405.07317 0 Loop time of 8.31686 on 1 procs for 414 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.073168642 -405.073170214 -405.073170214 Force two-norm initial, final = 0.0216347 1.60583e-10 Force max component initial, final = 0.0143421 4.08803e-11 Final line search alpha, max atom move = 1 4.08803e-11 Iterations, force evaluations = 414 828 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.579 | 7.579 | 7.579 | 0.0 | 91.13 Neigh | 0.023276 | 0.023276 | 0.023276 | 0.0 | 0.28 Comm | 0.17821 | 0.17821 | 0.17821 | 0.0 | 2.14 Output | 0.00018907 | 0.00018907 | 0.00018907 | 0.0 | 0.00 Modify | 0.00097251 | 0.00097251 | 0.00097251 | 0.0 | 0.01 Other | | 0.5352 | | | 6.44 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7420 ave 7420 max 7420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43516 ave 43516 max 43516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43516 Ave neighs/atom = 375.138 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 : 93243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93243 -405.07618 -405.07618 0.42061087 30.929311 -13.470597 -16.196882 -405.07618 0 93300 -405.07618 -405.07618 0.66053295 0.39397529 0.39245148 1.1951721 -405.07618 0 93400 -405.07618 -405.07618 0.12593137 0.26537708 0.0054760123 0.106941 -405.07618 0 93500 -405.07618 -405.07618 -0.022803301 -0.1535144 0.1415157 -0.056411199 -405.07618 0 93600 -405.07618 -405.07618 0.00033044324 0.011358588 -0.0093125291 -0.0010547291 -405.07618 0 93700 -405.07618 -405.07618 0.00010310074 8.5063556e-05 8.9394762e-05 0.00013484389 -405.07618 0 93800 -405.07618 -405.07618 5.7745862e-08 -1.3611722e-07 4.5997435e-07 -1.5061954e-07 -405.07618 0 93900 -405.07618 -405.07618 4.2085353e-08 7.1185364e-08 5.358164e-09 4.971253e-08 -405.07618 0 93965 -405.07618 -405.07618 5.4836148e-09 6.234615e-09 8.5156143e-09 1.7006152e-09 -405.07618 0 Loop time of 14.406 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 = -405.076175727 -405.076177697 -405.076177697 Force two-norm initial, final = 0.0327607 1.3917e-11 Force max component initial, final = 0.0264054 7.27011e-12 Final line search alpha, max atom move = 1 7.27011e-12 Iterations, force evaluations = 722 1444 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.121 | 13.121 | 13.121 | 0.0 | 91.08 Neigh | 0.002857 | 0.002857 | 0.002857 | 0.0 | 0.02 Comm | 0.36706 | 0.36706 | 0.36706 | 0.0 | 2.55 Output | 0.00033283 | 0.00033283 | 0.00033283 | 0.0 | 0.00 Modify | 0.0016351 | 0.0016351 | 0.0016351 | 0.0 | 0.01 Other | | 0.9131 | | | 6.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7411 ave 7411 max 7411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43532 ave 43532 max 43532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43532 Ave neighs/atom = 375.276 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 : 93965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 93965 -405.07961 -405.07961 -6.5428688 33.849485 -23.24737 -30.230722 -405.07961 0 94000 -405.07962 -405.07962 1.5771767 5.3959491 -0.70971203 0.04529303 -405.07962 0 94100 -405.07962 -405.07962 0.96334019 2.0189769 0.98040874 -0.10936506 -405.07962 0 94200 -405.07962 -405.07962 -0.092353051 -0.18462098 -0.06239867 -0.0300395 -405.07962 0 94300 -405.07962 -405.07962 0.015011309 0.01377487 -0.018675057 0.049934114 -405.07962 0 94400 -405.07962 -405.07962 9.3889238e-07 1.6929493e-06 -1.5752307e-06 2.6989585e-06 -405.07962 0 94468 -405.07962 -405.07962 -4.8975336e-08 -3.5922613e-07 1.6279724e-07 4.9502878e-08 -405.07962 0 Loop time of 10.1245 on 1 procs for 503 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.079612492 -405.079615766 -405.079615766 Force two-norm initial, final = 0.0444103 3.83203e-10 Force max component initial, final = 0.0288984 3.06677e-10 Final line search alpha, max atom move = 1 3.06677e-10 Iterations, force evaluations = 503 1006 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1684 | 9.1684 | 9.1684 | 0.0 | 90.56 Neigh | 0.0028841 | 0.0028841 | 0.0028841 | 0.0 | 0.03 Comm | 0.16496 | 0.16496 | 0.16496 | 0.0 | 1.63 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.00 Modify | 0.0011401 | 0.0011401 | 0.0011401 | 0.0 | 0.01 Other | | 0.7869 | | | 7.77 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7411 ave 7411 max 7411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43534 ave 43534 max 43534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43534 Ave neighs/atom = 375.293 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 : 94468 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94468 -405.08347 -405.08347 -7.3211312 38.200463 -26.242498 -33.921358 -405.08347 0 94500 -405.08347 -405.08347 1.5493699 -0.59152606 0.53932289 4.7003128 -405.08347 0 94600 -405.08347 -405.08347 -0.27253866 -0.79986076 -0.11853549 0.10078027 -405.08347 0 94626 -405.08347 -405.08347 -0.019460723 0.030164789 -0.014984251 -0.073562708 -405.08347 0 Loop time of 3.20472 on 1 procs for 158 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.08346841 -405.083472502 -405.083472502 Force two-norm initial, final = 0.0500053 9.55151e-05 Force max component initial, final = 0.0326128 6.2803e-05 Final line search alpha, max atom move = 1 6.2803e-05 Iterations, force evaluations = 158 316 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9108 | 2.9108 | 2.9108 | 0.0 | 90.83 Neigh | 0.0028501 | 0.0028501 | 0.0028501 | 0.0 | 0.09 Comm | 0.1319 | 0.1319 | 0.1319 | 0.0 | 4.12 Output | 0.00011206 | 0.00011206 | 0.00011206 | 0.0 | 0.00 Modify | 0.00037694 | 0.00037694 | 0.00037694 | 0.0 | 0.01 Other | | 0.1586 | | | 4.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7411 ave 7411 max 7411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43492 ave 43492 max 43492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43492 Ave neighs/atom = 374.931 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 : 94626 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 94626 -405.08773 -405.08773 -8.0996342 42.537303 -29.238517 -37.597688 -405.08773 0 94700 -405.08774 -405.08774 -1.0177507 -0.98927593 0.61350399 -2.6774802 -405.08774 0 94800 -405.08774 -405.08774 0.32900883 0.58110788 0.2302429 0.17567572 -405.08774 0 94900 -405.08774 -405.08774 0.088210242 -0.016077829 0.14842471 0.13228385 -405.08774 0 95000 -405.08774 -405.08774 -0.00015535802 0.018301397 0.017145511 -0.035912983 -405.08774 0 95100 -405.08774 -405.08774 0.0022866732 -0.00014087565 0.0042697102 0.0027311851 -405.08774 0 95200 -405.08774 -405.08774 -9.900319e-06 3.5934132e-05 -8.0703783e-05 1.5068694e-05 -405.08774 0 95300 -405.08774 -405.08774 -4.8292432e-07 -5.3490194e-07 -4.1596104e-07 -4.9790998e-07 -405.08774 0 95397 -405.08774 -405.08774 -1.857989e-09 -8.3427729e-09 -1.1323605e-08 1.4092411e-08 -405.08774 0 Loop time of 15.3647 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 = -405.087733305 -405.087738341 -405.087738341 Force two-norm initial, final = 0.0555818 1.72857e-11 Force max component initial, final = 0.0363151 1.20311e-11 Final line search alpha, max atom move = 1 1.20311e-11 Iterations, force evaluations = 771 1542 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.132 | 14.132 | 14.132 | 0.0 | 91.98 Neigh | 0.0028341 | 0.0028341 | 0.0028341 | 0.0 | 0.02 Comm | 0.25614 | 0.25614 | 0.25614 | 0.0 | 1.67 Output | 0.00032377 | 0.00032377 | 0.00032377 | 0.0 | 0.00 Modify | 0.0017741 | 0.0017741 | 0.0017741 | 0.0 | 0.01 Other | | 0.9714 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7411 ave 7411 max 7411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43492 ave 43492 max 43492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43492 Ave neighs/atom = 374.931 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 : 95397 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 95397 -405.09241 -405.09241 -2.7092071 53.858964 -25.495043 -36.491541 -405.09241 0 95400 -405.09241 -405.09241 17.660762 21.767951 34.886063 -3.6717261 -405.09241 0 95500 -405.09241 -405.09241 1.4973322 -0.26330696 2.9336246 1.8216791 -405.09241 0 95600 -405.09241 -405.09241 0.014314767 -0.17853061 0.10871747 0.11275744 -405.09241 0 95700 -405.09241 -405.09241 -0.013237781 -0.0077998059 -0.0091091539 -0.022804384 -405.09241 0 95800 -405.09241 -405.09241 0.0036609249 -0.009804024 0.010438441 0.010348358 -405.09241 0 95900 -405.09241 -405.09241 4.5257094e-07 3.4295221e-06 4.515238e-06 -6.5870472e-06 -405.09241 0 96000 -405.09241 -405.09241 -3.6231771e-08 -1.1855627e-07 -6.1134383e-09 1.5974393e-08 -405.09241 0 96025 -405.09241 -405.09241 2.1415578e-08 3.0794828e-08 4.4407639e-09 2.9011143e-08 -405.09241 0 Loop time of 12.5629 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 = -405.092407756 -405.092413307 -405.092413307 Force two-norm initial, final = 0.0607655 3.84982e-11 Force max component initial, final = 0.0459804 2.62894e-11 Final line search alpha, max atom move = 1 2.62894e-11 Iterations, force evaluations = 628 1256 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.306 | 11.306 | 11.306 | 0.0 | 90.00 Neigh | 0.023318 | 0.023318 | 0.023318 | 0.0 | 0.19 Comm | 0.28139 | 0.28139 | 0.28139 | 0.0 | 2.24 Output | 0.00038767 | 0.00038767 | 0.00038767 | 0.0 | 0.00 Modify | 0.021886 | 0.021886 | 0.021886 | 0.0 | 0.17 Other | | 0.9299 | | | 7.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7411 ave 7411 max 7411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43492 ave 43492 max 43492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43492 Ave neighs/atom = 374.931 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 : 96025 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96025 -405.09747 -405.09747 -9.6003256 50.907033 -35.22426 -44.48375 -405.09747 0 96100 -405.09748 -405.09748 -1.9175855 -5.3220439 -1.6031001 1.1723876 -405.09748 0 96200 -405.09748 -405.09748 0.23293087 0.098223382 0.3447644 0.25580482 -405.09748 0 96300 -405.09748 -405.09748 0.12912881 0.15376738 0.15887608 0.074742974 -405.09748 0 96400 -405.09748 -405.09748 -0.0069622627 -0.055164099 0.044075433 -0.0097981227 -405.09748 0 96500 -405.09748 -405.09748 2.5078171e-07 -1.804434e-05 7.0498808e-06 1.1746805e-05 -405.09748 0 96580 -405.09748 -405.09748 3.5342521e-07 3.8260148e-07 3.7126174e-07 3.0641239e-07 -405.09748 0 Loop time of 11.112 on 1 procs for 555 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.097473351 -405.097480344 -405.097480344 Force two-norm initial, final = 0.0663226 5.45054e-10 Force max component initial, final = 0.0434602 3.26623e-10 Final line search alpha, max atom move = 1 3.26623e-10 Iterations, force evaluations = 555 1110 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.133 | 10.133 | 10.133 | 0.0 | 91.19 Neigh | 0.042419 | 0.042419 | 0.042419 | 0.0 | 0.38 Comm | 0.24266 | 0.24266 | 0.24266 | 0.0 | 2.18 Output | 0.00023913 | 0.00023913 | 0.00023913 | 0.0 | 0.00 Modify | 0.001255 | 0.001255 | 0.001255 | 0.0 | 0.01 Other | | 0.6923 | | | 6.23 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7402 ave 7402 max 7402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43492 ave 43492 max 43492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43492 Ave neighs/atom = 374.931 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 : 96580 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 96580 -405.10293 -405.10293 -28.825218 32.603437 -46.190251 -72.888841 -405.10293 0 96600 -405.10294 -405.10294 -1.6978159 -2.6577007 1.2227963 -3.6585433 -405.10294 0 96700 -405.10294 -405.10294 -1.2790902 -1.2537099 1.4047595 -3.9883201 -405.10294 0 96800 -405.10294 -405.10294 0.8027509 0.39466068 1.4225894 0.59100266 -405.10294 0 96900 -405.10294 -405.10294 0.044520693 -0.17366851 -0.24264943 0.54988001 -405.10294 0 97000 -405.10294 -405.10294 -0.0044434184 0.017844239 -0.010694308 -0.020480187 -405.10294 0 97100 -405.10294 -405.10294 -0.017808712 0.011568985 -0.0098731738 -0.055121947 -405.10294 0 97200 -405.10294 -405.10294 0.00066323052 0.0026062695 0.00014350448 -0.00076008244 -405.10294 0 97300 -405.10294 -405.10294 -5.6269747e-07 0.00034712409 -0.00027167012 -7.7142061e-05 -405.10294 0 97400 -405.10294 -405.10294 4.9909251e-09 -8.7756091e-09 2.1688566e-08 2.0598182e-09 -405.10294 0 97430 -405.10294 -405.10294 -1.2257719e-07 -7.781485e-08 -2.1696559e-07 -7.2951144e-08 -405.10294 0 Loop time of 17.1212 on 1 procs for 850 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.102930571 -405.102942598 -405.102942598 Force two-norm initial, final = 0.0801094 2.10012e-10 Force max component initial, final = 0.062226 1.85225e-10 Final line search alpha, max atom move = 1 1.85225e-10 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.698 | 15.698 | 15.698 | 0.0 | 91.69 Neigh | 0.022179 | 0.022179 | 0.022179 | 0.0 | 0.13 Comm | 0.43529 | 0.43529 | 0.43529 | 0.0 | 2.54 Output | 0.00043583 | 0.00043583 | 0.00043583 | 0.0 | 0.00 Modify | 0.0019398 | 0.0019398 | 0.0019398 | 0.0 | 0.01 Other | | 0.9637 | | | 5.63 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7402 ave 7402 max 7402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43492 ave 43492 max 43492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43492 Ave neighs/atom = 374.931 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 : 97430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97430 -405.1088 -405.1088 -17.349554 48.329402 -47.97224 -52.405823 -405.1088 0 97500 -405.1088 -405.1088 -0.77355035 0.34701877 -2.7802861 0.11261628 -405.1088 0 97600 -405.1088 -405.1088 -0.3331565 -0.053235816 -0.48436579 -0.46186789 -405.1088 0 97700 -405.1088 -405.1088 0.0034105575 -0.11078251 0.16347038 -0.042456197 -405.1088 0 97733 -405.1088 -405.1088 0.024499624 0.0025856816 0.036710229 0.034202961 -405.1088 0 Loop time of 6.17291 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 = -405.10879519 -405.108804713 -405.108804713 Force two-norm initial, final = 0.0748731 4.4346e-05 Force max component initial, final = 0.0447384 3.13395e-05 Final line search alpha, max atom move = 1 3.13395e-05 Iterations, force evaluations = 303 606 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5317 | 5.5317 | 5.5317 | 0.0 | 89.61 Neigh | 0.0554 | 0.0554 | 0.0554 | 0.0 | 0.90 Comm | 0.14476 | 0.14476 | 0.14476 | 0.0 | 2.35 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.00 Modify | 0.00071049 | 0.00071049 | 0.00071049 | 0.0 | 0.01 Other | | 0.4402 | | | 7.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7412 ave 7412 max 7412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43492 ave 43492 max 43492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43492 Ave neighs/atom = 374.931 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 : 97733 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 97733 -405.11501 -405.11501 -11.854321 62.819854 -44.13967 -54.243146 -405.11501 0 97800 -405.11502 -405.11502 -0.75500851 -1.6110502 -2.3133376 1.6593623 -405.11502 0 97900 -405.11502 -405.11502 0.33465219 0.068260304 0.31168607 0.62401019 -405.11502 0 98000 -405.11502 -405.11502 0.13626469 0.03247951 0.20928807 0.16702648 -405.11502 0 98100 -405.11502 -405.11502 -0.0004394664 0.016326298 0.0031980081 -0.020842705 -405.11502 0 98137 -405.11502 -405.11502 -0.00080167868 -0.00071128421 -0.0008932683 -0.00080048352 -405.11502 0 Loop time of 8.13457 on 1 procs for 404 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.115013608 -405.115023982 -405.115023982 Force two-norm initial, final = 0.0817334 1.92688e-06 Force max component initial, final = 0.0536281 7.62575e-07 Final line search alpha, max atom move = 1 7.62575e-07 Iterations, force evaluations = 404 808 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3624 | 7.3624 | 7.3624 | 0.0 | 90.51 Neigh | 0.049445 | 0.049445 | 0.049445 | 0.0 | 0.61 Comm | 0.17738 | 0.17738 | 0.17738 | 0.0 | 2.18 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.00 Modify | 0.00092816 | 0.00092816 | 0.00092816 | 0.0 | 0.01 Other | | 0.5442 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7412 ave 7412 max 7412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43500 ave 43500 max 43500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43500 Ave neighs/atom = 375 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 : 98137 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98137 -405.12156 -405.12156 -12.479627 66.746549 -47.041066 -57.144365 -405.12156 0 98200 -405.12157 -405.12157 0.0059834955 2.0489243 0.24938591 -2.2803597 -405.12157 0 98300 -405.12157 -405.12157 0.42687776 -0.096591019 0.3887487 0.98847561 -405.12157 0 98400 -405.12157 -405.12157 0.071867755 0.094705876 0.10903699 0.011860396 -405.12157 0 98500 -405.12157 -405.12157 -0.0058965469 -0.0099539273 1.6805214e-05 -0.0077525185 -405.12157 0 98600 -405.12157 -405.12157 -5.0022904e-07 2.2089223e-06 2.5852319e-06 -6.2948413e-06 -405.12157 0 98700 -405.12157 -405.12157 -6.4359039e-08 9.6665243e-08 -2.7293734e-07 -1.680502e-08 -405.12157 0 98800 -405.12157 -405.12157 -3.5166291e-08 -2.4872002e-08 -4.6635616e-08 -3.3991254e-08 -405.12157 0 98866 -405.12157 -405.12157 -3.8085162e-09 -4.4162439e-09 4.0574898e-09 -1.1066794e-08 -405.12157 0 Loop time of 14.651 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 = -405.121559851 -405.121571393 -405.121571393 Force two-norm initial, final = 0.0866341 1.15912e-11 Force max component initial, final = 0.0569798 9.44753e-12 Final line search alpha, max atom move = 1 9.44753e-12 Iterations, force evaluations = 729 1458 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.201 | 13.201 | 13.201 | 0.0 | 90.10 Neigh | 0.065743 | 0.065743 | 0.065743 | 0.0 | 0.45 Comm | 0.37667 | 0.37667 | 0.37667 | 0.0 | 2.57 Output | 0.00035405 | 0.00035405 | 0.00035405 | 0.0 | 0.00 Modify | 0.0017061 | 0.0017061 | 0.0017061 | 0.0 | 0.01 Other | | 1.006 | | | 6.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7412 ave 7412 max 7412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43500 ave 43500 max 43500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43500 Ave neighs/atom = 375 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 : 98866 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 98866 -405.12842 -405.12842 -13.043899 70.59513 -49.876844 -59.849982 -405.12842 0 98900 -405.12843 -405.12843 3.8931788 6.52442 7.3732149 -2.2180984 -405.12843 0 99000 -405.12843 -405.12843 0.50813599 1.7694822 -0.071627531 -0.17344671 -405.12843 0 99100 -405.12843 -405.12843 0.01497643 0.031977897 0.010936149 0.002015245 -405.12843 0 99200 -405.12843 -405.12843 -0.0038280467 -0.0029012489 0.0046139689 -0.01319686 -405.12843 0 99226 -405.12843 -405.12843 0.018245089 0.021831206 0.014982001 0.017922061 -405.12843 0 Loop time of 7.2499 on 1 procs for 360 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.128416413 -405.128429122 -405.128429122 Force two-norm initial, final = 0.0913645 3.17417e-05 Force max component initial, final = 0.0602646 1.86357e-05 Final line search alpha, max atom move = 1 1.86357e-05 Iterations, force evaluations = 360 720 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5446 | 6.5446 | 6.5446 | 0.0 | 90.27 Neigh | 0.028987 | 0.028987 | 0.028987 | 0.0 | 0.40 Comm | 0.16161 | 0.16161 | 0.16161 | 0.0 | 2.23 Output | 0.00022388 | 0.00022388 | 0.00022388 | 0.0 | 0.00 Modify | 0.00081229 | 0.00081229 | 0.00081229 | 0.0 | 0.01 Other | | 0.5136 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7412 ave 7412 max 7412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43500 ave 43500 max 43500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43500 Ave neighs/atom = 375 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 : 99226 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99226 -405.13559 -405.13559 -13.646899 65.190547 -52.79135 -53.339893 -405.13559 0 99300 -405.1356 -405.1356 -3.0867701 -2.4147888 -3.4838018 -3.3617198 -405.1356 0 99400 -405.1356 -405.1356 0.45891126 0.14583015 0.16709822 1.0638054 -405.1356 0 99500 -405.1356 -405.1356 -0.043078537 -0.06897478 -0.06919254 0.0089317094 -405.1356 0 99600 -405.1356 -405.1356 0.056147513 0.036473431 0.12468899 0.0072801148 -405.1356 0 99700 -405.1356 -405.1356 2.1389253e-05 -3.3933126e-05 3.6209003e-05 6.1891882e-05 -405.1356 0 99800 -405.1356 -405.1356 -1.3988496e-08 -1.0705579e-08 -1.2237097e-09 -3.00362e-08 -405.1356 0 99810 -405.1356 -405.1356 -2.3077353e-08 4.72357e-09 6.1379465e-09 -8.0093574e-08 -405.1356 0 Loop time of 11.6747 on 1 procs for 584 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.135587076 -405.135599822 -405.135599822 Force two-norm initial, final = 0.0867879 7.52244e-11 Force max component initial, final = 0.0556504 6.8373e-11 Final line search alpha, max atom move = 1 6.8373e-11 Iterations, force evaluations = 584 1168 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.524 | 10.524 | 10.524 | 0.0 | 90.14 Neigh | 0.023329 | 0.023329 | 0.023329 | 0.0 | 0.20 Comm | 0.37128 | 0.37128 | 0.37128 | 0.0 | 3.18 Output | 0.00028014 | 0.00028014 | 0.00028014 | 0.0 | 0.00 Modify | 0.001302 | 0.001302 | 0.001302 | 0.0 | 0.01 Other | | 0.755 | | | 6.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7403 ave 7403 max 7403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43504 ave 43504 max 43504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43504 Ave neighs/atom = 375.034 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 : 99810 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 99810 -405.14304 -405.14304 -8.0482544 79.391801 -48.889435 -54.647129 -405.14304 0 99900 -405.14305 -405.14305 -0.44079039 0.21309555 -1.2500452 -0.28542155 -405.14305 0 100000 -405.14305 -405.14305 -0.061306796 -0.33171445 -0.1071512 0.25494526 -405.14305 0 100100 -405.14305 -405.14305 -0.0046032284 0.0059652146 -0.054142743 0.034367843 -405.14305 0 100200 -405.14305 -405.14305 -0.010531433 -0.08808566 -0.015339083 0.071830442 -405.14305 0 100243 -405.14305 -405.14305 -0.0025616049 0.00090166808 -0.0011418861 -0.0074445968 -405.14305 0 Loop time of 8.76122 on 1 procs for 433 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.14303902 -405.143052746 -405.143052746 Force two-norm initial, final = 0.0940148 9.07208e-06 Force max component initial, final = 0.0677727 6.35515e-06 Final line search alpha, max atom move = 1 6.35515e-06 Iterations, force evaluations = 433 866 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6948 | 7.6948 | 7.6948 | 0.0 | 87.83 Neigh | 0.03158 | 0.03158 | 0.03158 | 0.0 | 0.36 Comm | 0.26594 | 0.26594 | 0.26594 | 0.0 | 3.04 Output | 0.00020742 | 0.00020742 | 0.00020742 | 0.0 | 0.00 Modify | 0.0010576 | 0.0010576 | 0.0010576 | 0.0 | 0.01 Other | | 0.7676 | | | 8.76 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7413 ave 7413 max 7413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43512 ave 43512 max 43512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43512 Ave neighs/atom = 375.103 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 : 100243 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 100243 -405.15074 -405.15074 -14.655776 81.451501 -58.381815 -67.037014 -405.15074 0 100300 -405.15076 -405.15076 0.063967777 0.91087041 1.7388025 -2.4577696 -405.15076 0 100400 -405.15076 -405.15076 -0.053738824 0.32336757 0.54410678 -1.0286908 -405.15076 0 100500 -405.15076 -405.15076 -0.68178171 -0.35523514 -0.82064768 -0.86946231 -405.15076 0 100600 -405.15076 -405.15076 0.0017602532 0.011556056 0.0090124142 -0.015287711 -405.15076 0 100700 -405.15076 -405.15076 -0.0063039924 -0.0005495537 0.0078398364 -0.02620226 -405.15076 0 100800 -405.15076 -405.15076 -0.0019593714 -0.00029727492 -0.0012783416 -0.0043024976 -405.15076 0 100900 -405.15076 -405.15076 6.7531734e-06 5.7881494e-06 2.9321387e-06 1.1539232e-05 -405.15076 0 101000 -405.15076 -405.15076 2.7607986e-06 2.8039283e-06 2.7958775e-06 2.6825901e-06 -405.15076 0 101100 -405.15076 -405.15076 1.0009338e-08 4.2068843e-09 1.5790471e-08 1.0030658e-08 -405.15076 0 101200 -405.15076 -405.15076 1.0705039e-09 -5.6752572e-09 2.2363024e-09 6.6504665e-09 -405.15076 0 101295 -405.15076 -405.15076 -3.4103736e-09 -3.5166851e-09 -5.8952146e-09 -8.1922109e-10 -405.15076 0 Loop time of 21.1168 on 1 procs for 1052 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.150740215 -405.150756561 -405.150756561 Force two-norm initial, final = 0.104687 6.73862e-12 Force max component initial, final = 0.0695305 5.03248e-12 Final line search alpha, max atom move = 1 5.03248e-12 Iterations, force evaluations = 1052 2104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.291 | 19.291 | 19.291 | 0.0 | 91.35 Neigh | 0.031705 | 0.031705 | 0.031705 | 0.0 | 0.15 Comm | 0.39962 | 0.39962 | 0.39962 | 0.0 | 1.89 Output | 0.00047636 | 0.00047636 | 0.00047636 | 0.0 | 0.00 Modify | 0.0023797 | 0.0023797 | 0.0023797 | 0.0 | 0.01 Other | | 1.392 | | | 6.59 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7413 ave 7413 max 7413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43528 ave 43528 max 43528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43528 Ave neighs/atom = 375.241 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 : 101295 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101295 -405.15869 -405.15869 -21.283948 76.996798 -61.515426 -79.333215 -405.15869 0 101300 -405.1587 -405.1587 -16.046768 -4.3210496 -45.552177 1.7329237 -405.1587 0 101400 -405.15871 -405.15871 -3.9719155 -3.4841392 -4.1867326 -4.2448746 -405.15871 0 101500 -405.15871 -405.15871 0.025071079 -0.17358104 0.081353342 0.16744093 -405.15871 0 101600 -405.15871 -405.15871 0.031418799 0.10391258 -0.16512201 0.15546582 -405.15871 0 101678 -405.15871 -405.15871 0.080436579 -0.0021839656 0.11531024 0.12818346 -405.15871 0 Loop time of 7.74053 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 = -405.158687599 -405.158706541 -405.158706541 Force two-norm initial, final = 0.109885 0.000151948 Force max component initial, final = 0.0677213 0.000109423 Final line search alpha, max atom move = 1 0.000109423 Iterations, force evaluations = 383 766 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9213 | 6.9213 | 6.9213 | 0.0 | 89.42 Neigh | 0.024821 | 0.024821 | 0.024821 | 0.0 | 0.32 Comm | 0.15539 | 0.15539 | 0.15539 | 0.0 | 2.01 Output | 0.00021529 | 0.00021529 | 0.00021529 | 0.0 | 0.00 Modify | 0.00089002 | 0.00089002 | 0.00089002 | 0.0 | 0.01 Other | | 0.6379 | | | 8.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7413 ave 7413 max 7413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43528 ave 43528 max 43528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43528 Ave neighs/atom = 375.241 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 : 101678 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 101678 -405.16685 -405.16685 -9.2785488 98.287965 -59.878095 -66.245516 -405.16685 0 101700 -405.16686 -405.16686 8.4401711 10.763296 8.6583179 5.8988998 -405.16686 0 101800 -405.16686 -405.16686 1.3111743 0.058196528 2.6085767 1.2667496 -405.16686 0 101900 -405.16686 -405.16686 -0.045873193 -0.081503114 0.059987704 -0.11610417 -405.16686 0 102000 -405.16686 -405.16686 -0.037205936 -0.038327465 -0.020545805 -0.052744538 -405.16686 0 102100 -405.16686 -405.16686 -1.6561514e-05 0.00047335618 0.00011705866 -0.00064009939 -405.16686 0 102105 -405.16686 -405.16686 3.8427934e-05 -0.00013690162 -0.00013278338 0.0003849688 -405.16686 0 Loop time of 8.61423 on 1 procs for 427 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.166847393 -405.166864807 -405.166864807 Force two-norm initial, final = 0.115094 3.68447e-07 Force max component initial, final = 0.0839004 3.28622e-07 Final line search alpha, max atom move = 1 3.28622e-07 Iterations, force evaluations = 427 854 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.725 | 7.725 | 7.725 | 0.0 | 89.68 Neigh | 0.0085361 | 0.0085361 | 0.0085361 | 0.0 | 0.10 Comm | 0.25289 | 0.25289 | 0.25289 | 0.0 | 2.94 Output | 0.00025916 | 0.00025916 | 0.00025916 | 0.0 | 0.00 Modify | 0.00094843 | 0.00094843 | 0.00094843 | 0.0 | 0.01 Other | | 0.6266 | | | 7.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7413 ave 7413 max 7413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43528 ave 43528 max 43528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43528 Ave neighs/atom = 375.241 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 : 102105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102105 -405.17521 -405.17521 -28.249222 82.372337 -74.088192 -93.031812 -405.17521 0 102200 -405.17523 -405.17523 2.811828 0.19671037 4.8492716 3.3895019 -405.17523 0 102300 -405.17523 -405.17523 0.036451601 -0.61565633 -0.52413578 1.2491469 -405.17523 0 102400 -405.17523 -405.17523 -0.12381312 -0.43441193 0.040629546 0.022343028 -405.17523 0 102500 -405.17523 -405.17523 -0.013359397 0.0065278643 -0.030695615 -0.015910439 -405.17523 0 102557 -405.17523 -405.17523 0.0016183174 -0.0053282015 0.0028791375 0.0073040162 -405.17523 0 Loop time of 9.11256 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 = -405.175210212 -405.175233607 -405.175233607 Force two-norm initial, final = 0.125307 8.66305e-06 Force max component initial, final = 0.0794131 6.23486e-06 Final line search alpha, max atom move = 1 6.23486e-06 Iterations, force evaluations = 452 904 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2938 | 8.2938 | 8.2938 | 0.0 | 91.02 Neigh | 0.06853 | 0.06853 | 0.06853 | 0.0 | 0.75 Comm | 0.14084 | 0.14084 | 0.14084 | 0.0 | 1.55 Output | 0.00019097 | 0.00019097 | 0.00019097 | 0.0 | 0.00 Modify | 0.033696 | 0.033696 | 0.033696 | 0.0 | 0.37 Other | | 0.5755 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7404 ave 7404 max 7404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43514 ave 43514 max 43514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43514 Ave neighs/atom = 375.121 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 : 102557 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 102557 -405.18375 -405.18375 -16.255328 94.40547 -69.137153 -74.034301 -405.18375 0 102600 -405.18377 -405.18377 1.6077129 -1.0816206 2.8873876 3.0173718 -405.18377 0 102700 -405.18377 -405.18377 -0.44565452 -1.3573975 0.035678103 -0.015244107 -405.18377 0 102800 -405.18377 -405.18377 0.045101692 0.044982564 0.031416481 0.058906031 -405.18377 0 102900 -405.18377 -405.18377 0.00046510981 0.0027603216 -0.0063723834 0.0050073912 -405.18377 0 103000 -405.18377 -405.18377 5.3803663e-06 4.8463384e-06 5.3426873e-06 5.9520731e-06 -405.18377 0 103044 -405.18377 -405.18377 1.4912782e-06 2.4940561e-07 8.3751231e-07 3.3869166e-06 -405.18377 0 Loop time of 9.87481 on 1 procs for 487 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.183746286 -405.18376632 -405.18376632 Force two-norm initial, final = 0.120062 2.9936e-09 Force max component initial, final = 0.0805839 2.89109e-09 Final line search alpha, max atom move = 1 2.89109e-09 Iterations, force evaluations = 487 974 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8905 | 8.8905 | 8.8905 | 0.0 | 90.03 Neigh | 0.12055 | 0.12055 | 0.12055 | 0.0 | 1.22 Comm | 0.27525 | 0.27525 | 0.27525 | 0.0 | 2.79 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.00 Modify | 0.017453 | 0.017453 | 0.017453 | 0.0 | 0.18 Other | | 0.5708 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7414 ave 7414 max 7414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43506 ave 43506 max 43506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43506 Ave neighs/atom = 375.052 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 : 103044 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103044 -405.1924 -405.1924 -16.462831 97.38444 -71.67375 -75.099184 -405.1924 0 103100 -405.19242 -405.19242 1.9480383 1.6950331 5.5469145 -1.3978329 -405.19242 0 103200 -405.19242 -405.19242 -0.59264984 0.11902446 -2.3397424 0.44276841 -405.19242 0 103300 -405.19242 -405.19242 -0.21676142 -0.23804065 -0.3398833 -0.07236031 -405.19242 0 103356 -405.19242 -405.19242 -0.0012963155 -0.00082149642 -0.00065169467 -0.0024157554 -405.19242 0 Loop time of 6.24398 on 1 procs for 312 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.192402176 -405.192422958 -405.192422958 Force two-norm initial, final = 0.123371 3.3543e-06 Force max component initial, final = 0.0831258 2.06208e-06 Final line search alpha, max atom move = 1 2.06208e-06 Iterations, force evaluations = 312 624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5856 | 5.5856 | 5.5856 | 0.0 | 89.46 Neigh | 0.11338 | 0.11338 | 0.11338 | 0.0 | 1.82 Comm | 0.14908 | 0.14908 | 0.14908 | 0.0 | 2.39 Output | 0.00014091 | 0.00014091 | 0.00014091 | 0.0 | 0.00 Modify | 0.00066447 | 0.00066447 | 0.00066447 | 0.0 | 0.01 Other | | 0.3951 | | | 6.33 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7414 ave 7414 max 7414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43506 ave 43506 max 43506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43506 Ave neighs/atom = 375.052 Neighbor list builds = 8 Dangerous builds = 4 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 103356 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 103356 -405.20115 -405.20115 -16.614876 100.21944 -74.157305 -75.906768 -405.20115 0 103400 -405.20117 -405.20117 2.1797591 -2.6990623 -0.11506087 9.3534006 -405.20117 0 103500 -405.20117 -405.20117 -0.77491362 -0.34814266 -3.3805527 1.4039545 -405.20117 0 103600 -405.20117 -405.20117 -0.046827926 -0.028511771 -0.080206779 -0.031765229 -405.20117 0 103700 -405.20117 -405.20117 0.0081593893 0.0095378454 0.014064067 0.00087625612 -405.20117 0 103800 -405.20117 -405.20117 0.00043544281 0.00075692151 8.9838572e-05 0.00045956834 -405.20117 0 103900 -405.20117 -405.20117 -9.8894246e-07 2.2144354e-06 -4.3825877e-06 -7.9867504e-07 -405.20117 0 104000 -405.20117 -405.20117 1.19857e-08 -1.1362122e-07 4.7817529e-08 1.0176079e-07 -405.20117 0 104067 -405.20117 -405.20117 1.7317675e-09 2.7631532e-09 1.7446965e-09 6.874529e-10 -405.20117 0 Loop time of 14.4265 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 = -405.201153171 -405.201174589 -405.201174589 Force two-norm initial, final = 0.126458 5.31697e-12 Force max component initial, final = 0.0855446 2.35841e-12 Final line search alpha, max atom move = 1 2.35841e-12 Iterations, force evaluations = 711 1422 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.05 | 13.05 | 13.05 | 0.0 | 90.46 Neigh | 0.12676 | 0.12676 | 0.12676 | 0.0 | 0.88 Comm | 0.35187 | 0.35187 | 0.35187 | 0.0 | 2.44 Output | 0.00036573 | 0.00036573 | 0.00036573 | 0.0 | 0.00 Modify | 0.022054 | 0.022054 | 0.022054 | 0.0 | 0.15 Other | | 0.8753 | | | 6.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7414 ave 7414 max 7414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43506 ave 43506 max 43506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43506 Ave neighs/atom = 375.052 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 : 104067 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104067 -405.20997 -405.20997 -16.707057 102.91166 -76.585534 -76.447294 -405.20997 0 104100 -405.20999 -405.20999 -9.1363692 -8.2140705 -13.116325 -6.0787119 -405.20999 0 104200 -405.20999 -405.20999 -0.00088569192 -0.12684117 -1.1643673 1.2885514 -405.20999 0 104300 -405.20999 -405.20999 -0.010882193 0.048761892 -0.12835403 0.046945564 -405.20999 0 104400 -405.20999 -405.20999 0.00034654517 0.062556803 -0.018416871 -0.043100297 -405.20999 0 104500 -405.20999 -405.20999 0.00063274102 -0.017895175 0.014999769 0.0047936282 -405.20999 0 104600 -405.20999 -405.20999 0.0016883425 -3.0162207e-05 0.00024977838 0.0048454114 -405.20999 0 104700 -405.20999 -405.20999 2.9068157e-05 0.00024784187 0.00022731027 -0.00038794767 -405.20999 0 104800 -405.20999 -405.20999 -2.3471944e-08 8.4224329e-07 2.6167838e-06 -3.5294429e-06 -405.20999 0 104897 -405.20999 -405.20999 -2.1897509e-09 -6.0367313e-09 5.1207968e-09 -5.6533182e-09 -405.20999 0 Loop time of 16.6867 on 1 procs for 830 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.209969138 -405.20999112 -405.20999112 Force two-norm initial, final = 0.129321 1.03809e-11 Force max component initial, final = 0.0878415 5.15238e-12 Final line search alpha, max atom move = 1 5.15238e-12 Iterations, force evaluations = 830 1660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.984 | 14.984 | 14.984 | 0.0 | 89.79 Neigh | 0.13654 | 0.13654 | 0.13654 | 0.0 | 0.82 Comm | 0.28725 | 0.28725 | 0.28725 | 0.0 | 1.72 Output | 0.00039053 | 0.00039053 | 0.00039053 | 0.0 | 0.00 Modify | 0.0018873 | 0.0018873 | 0.0018873 | 0.0 | 0.01 Other | | 1.277 | | | 7.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7414 ave 7414 max 7414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43514 ave 43514 max 43514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43514 Ave neighs/atom = 375.121 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 : 104897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 104897 -405.21882 -405.21882 -16.741497 105.45265 -78.957312 -76.719833 -405.21882 0 104900 -405.21883 -405.21883 5.652448 12.086975 41.667199 -36.796829 -405.21883 0 105000 -405.21884 -405.21884 1.5494501 0.36658649 -1.5165606 5.7983245 -405.21884 0 105100 -405.21884 -405.21884 0.22947643 0.64121689 0.043532293 0.0036801203 -405.21884 0 105200 -405.21884 -405.21884 -0.094464128 -0.17888812 -0.019998395 -0.084505869 -405.21884 0 105300 -405.21884 -405.21884 -0.0039879852 0.012932391 -0.0059064162 -0.01898993 -405.21884 0 105338 -405.21884 -405.21884 0.00059002118 -0.0022208086 0.0051979034 -0.0012070312 -405.21884 0 Loop time of 9.02128 on 1 procs for 441 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.218818922 -405.218841249 -405.218841249 Force two-norm initial, final = 0.131956 6.45337e-06 Force max component initial, final = 0.0900089 4.43678e-06 Final line search alpha, max atom move = 1 4.43678e-06 Iterations, force evaluations = 441 882 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0672 | 8.0672 | 8.0672 | 0.0 | 89.42 Neigh | 0.10312 | 0.10312 | 0.10312 | 0.0 | 1.14 Comm | 0.31695 | 0.31695 | 0.31695 | 0.0 | 3.51 Output | 0.00024009 | 0.00024009 | 0.00024009 | 0.0 | 0.00 Modify | 0.02139 | 0.02139 | 0.02139 | 0.0 | 0.24 Other | | 0.5124 | | | 5.68 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7405 ave 7405 max 7405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43514 ave 43514 max 43514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43514 Ave neighs/atom = 375.121 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 : 105338 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105338 -405.22768 -405.22768 -10.582465 117.92998 -77.484727 -72.192646 -405.22768 0 105400 -405.2277 -405.2277 0.63078441 0.51405189 -0.57948772 1.9577891 -405.2277 0 105500 -405.2277 -405.2277 0.25978713 -0.16048401 -0.05254591 0.99239132 -405.2277 0 105600 -405.2277 -405.2277 0.044021723 -0.018477572 0.11767023 0.032872515 -405.2277 0 105650 -405.2277 -405.2277 0.016770169 0.030251329 -0.022157997 0.042217175 -405.2277 0 Loop time of 6.33496 on 1 procs for 312 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.227675845 -405.227697647 -405.227697647 Force two-norm initial, final = 0.137007 5.07434e-05 Force max component initial, final = 0.100658 3.60346e-05 Final line search alpha, max atom move = 1 3.60346e-05 Iterations, force evaluations = 312 624 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7125 | 5.7125 | 5.7125 | 0.0 | 90.17 Neigh | 0.071392 | 0.071392 | 0.071392 | 0.0 | 1.13 Comm | 0.16187 | 0.16187 | 0.16187 | 0.0 | 2.56 Output | 0.00013685 | 0.00013685 | 0.00013685 | 0.0 | 0.00 Modify | 0.00071621 | 0.00071621 | 0.00071621 | 0.0 | 0.01 Other | | 0.3883 | | | 6.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7405 ave 7405 max 7405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43530 ave 43530 max 43530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43530 Ave neighs/atom = 375.259 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 : 105650 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 105650 -405.23651 -405.23651 -13.6178 114.10217 -83.587469 -71.3681 -405.23651 0 105700 -405.23654 -405.23654 -0.013440739 -0.25293771 -7.1934535 7.406069 -405.23654 0 105800 -405.23654 -405.23654 -1.3202043 0.01609563 -1.9148527 -2.0618559 -405.23654 0 105900 -405.23654 -405.23654 0.14222986 -0.037350223 -0.30457759 0.76861741 -405.23654 0 106000 -405.23654 -405.23654 -0.15645453 -0.18255853 -0.11663741 -0.17016764 -405.23654 0 106072 -405.23654 -405.23654 0.013961567 0.022432233 0.036907206 -0.017454739 -405.23654 0 Loop time of 8.60072 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 = -405.23651464 -405.236538526 -405.236538526 Force two-norm initial, final = 0.136946 4.59449e-05 Force max component initial, final = 0.0973897 3.15022e-05 Final line search alpha, max atom move = 1 3.15022e-05 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6388 | 7.6388 | 7.6388 | 0.0 | 88.82 Neigh | 0.18564 | 0.18564 | 0.18564 | 0.0 | 2.16 Comm | 0.21751 | 0.21751 | 0.21751 | 0.0 | 2.53 Output | 0.00023794 | 0.00023794 | 0.00023794 | 0.0 | 0.00 Modify | 0.00095463 | 0.00095463 | 0.00095463 | 0.0 | 0.01 Other | | 0.5575 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7415 ave 7415 max 7415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43522 ave 43522 max 43522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43522 Ave neighs/atom = 375.19 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 : 106072 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106072 -405.24531 -405.24531 -16.647849 111.89971 -85.72222 -76.121034 -405.24531 0 106100 -405.24533 -405.24533 -4.3634768 -1.8648289 -0.93662614 -10.288975 -405.24533 0 106200 -405.24534 -405.24534 0.39339855 -0.30706809 1.5108674 -0.023603696 -405.24534 0 106300 -405.24534 -405.24534 0.079313439 0.16906302 -0.079940215 0.14881751 -405.24534 0 106400 -405.24534 -405.24534 0.0092803621 -0.040245863 0.073526187 -0.0054392374 -405.24534 0 106500 -405.24534 -405.24534 -0.0018098849 0.010829411 -0.0010333398 -0.015225725 -405.24534 0 106600 -405.24534 -405.24534 -0.0018364783 -0.003554196 -0.0023316561 0.00037641731 -405.24534 0 106700 -405.24534 -405.24534 0.0066656897 0.009721754 0.006184293 0.004091022 -405.24534 0 106800 -405.24534 -405.24534 1.2547327e-05 0.0009108852 -0.00093393189 6.0688673e-05 -405.24534 0 106816 -405.24534 -405.24534 0.00036423522 0.00026592237 0.00045855743 0.00036822585 -405.24534 0 Loop time of 14.9276 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 = -405.245314531 -405.24533724 -405.24533724 Force two-norm initial, final = 0.138452 8.10383e-07 Force max component initial, final = 0.0955082 3.91398e-07 Final line search alpha, max atom move = 1 3.91398e-07 Iterations, force evaluations = 744 1488 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.457 | 13.457 | 13.457 | 0.0 | 90.15 Neigh | 0.068608 | 0.068608 | 0.068608 | 0.0 | 0.46 Comm | 0.37416 | 0.37416 | 0.37416 | 0.0 | 2.51 Output | 0.016728 | 0.016728 | 0.016728 | 0.0 | 0.11 Modify | 0.058993 | 0.058993 | 0.058993 | 0.0 | 0.40 Other | | 0.952 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7415 ave 7415 max 7415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43520 ave 43520 max 43520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43520 Ave neighs/atom = 375.172 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 : 106816 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 106816 -405.25401 -405.25401 -16.438753 113.74954 -87.86685 -75.198944 -405.25401 0 106900 -405.25403 -405.25403 2.0516912 0.57759876 1.3503197 4.2271552 -405.25403 0 107000 -405.25403 -405.25403 0.18152637 0.22489418 -0.1028238 0.42250872 -405.25403 0 107100 -405.25403 -405.25403 -0.066485529 -0.10162682 -0.08978165 -0.0080481149 -405.25403 0 107146 -405.25403 -405.25403 0.018378335 0.023061161 0.018910421 0.013163424 -405.25403 0 Loop time of 6.69043 on 1 procs for 330 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.254010479 -405.254033008 -405.254033008 Force two-norm initial, final = 0.140114 3.16068e-05 Force max component initial, final = 0.0970859 1.96814e-05 Final line search alpha, max atom move = 1 1.96814e-05 Iterations, force evaluations = 330 660 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8816 | 5.8816 | 5.8816 | 0.0 | 87.91 Neigh | 0.14607 | 0.14607 | 0.14607 | 0.0 | 2.18 Comm | 0.16715 | 0.16715 | 0.16715 | 0.0 | 2.50 Output | 0.00014496 | 0.00014496 | 0.00014496 | 0.0 | 0.00 Modify | 0.00073886 | 0.00073886 | 0.00073886 | 0.0 | 0.01 Other | | 0.4947 | | | 7.39 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7415 ave 7415 max 7415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43520 ave 43520 max 43520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43520 Ave neighs/atom = 375.172 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 : 107146 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107146 -405.26257 -405.26257 -16.129624 115.46079 -89.881992 -73.967673 -405.26257 0 107200 -405.26259 -405.26259 -1.8226809 5.729208 -6.7145162 -4.4827346 -405.26259 0 107300 -405.26259 -405.26259 -0.81435838 -1.9314688 1.0918053 -1.6034117 -405.26259 0 107400 -405.26259 -405.26259 -0.0021099631 0.00046582951 -0.010131871 0.0033361518 -405.26259 0 107464 -405.26259 -405.26259 0.0019329484 0.0026471964 0.010015443 -0.0068637938 -405.26259 0 Loop time of 6.40091 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 = -405.26256698 -405.262589175 -405.262589175 Force two-norm initial, final = 0.141529 1.2321e-05 Force max component initial, final = 0.0985453 8.54843e-06 Final line search alpha, max atom move = 1 8.54843e-06 Iterations, force evaluations = 318 636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6564 | 5.6564 | 5.6564 | 0.0 | 88.37 Neigh | 0.11898 | 0.11898 | 0.11898 | 0.0 | 1.86 Comm | 0.18636 | 0.18636 | 0.18636 | 0.0 | 2.91 Output | 0.00013995 | 0.00013995 | 0.00013995 | 0.0 | 0.00 Modify | 0.021117 | 0.021117 | 0.021117 | 0.0 | 0.33 Other | | 0.418 | | | 6.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7405 ave 7405 max 7405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43536 ave 43536 max 43536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43536 Ave neighs/atom = 375.31 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 : 107464 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 107464 -405.27095 -405.27095 -15.785043 116.93892 -91.846137 -72.447911 -405.27095 0 107500 -405.27097 -405.27097 1.2122118 2.2746561 -0.69345861 2.0554379 -405.27097 0 107600 -405.27097 -405.27097 0.44998565 -0.21454142 1.2409269 0.32357152 -405.27097 0 107700 -405.27097 -405.27097 -0.029980162 -0.085943146 -0.029285509 0.025288171 -405.27097 0 107800 -405.27097 -405.27097 -0.051267704 -0.16763037 -0.049092774 0.062920028 -405.27097 0 107900 -405.27097 -405.27097 -0.00061389242 -0.00020701288 -0.00097824349 -0.00065642088 -405.27097 0 108000 -405.27097 -405.27097 1.7591786e-08 3.4036449e-07 -1.2768798e-08 -2.7482033e-07 -405.27097 0 108100 -405.27097 -405.27097 3.0165691e-09 2.6669417e-09 1.445526e-09 4.9372395e-09 -405.27097 0 108200 -405.27097 -405.27097 2.7199809e-08 5.7624924e-09 3.5826529e-08 4.0010405e-08 -405.27097 0 108300 -405.27097 -405.27097 -4.8681231e-10 -6.0189372e-09 -4.2697354e-09 8.8282357e-09 -405.27097 0 108314 -405.27097 -405.27097 4.461492e-09 -5.0555868e-09 3.7306992e-09 1.4709364e-08 -405.27097 0 Loop time of 17.0468 on 1 procs for 850 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.270946477 -405.270968186 -405.270968186 Force two-norm initial, final = 0.14269 1.38031e-11 Force max component initial, final = 0.0998057 1.25544e-11 Final line search alpha, max atom move = 1 1.25544e-11 Iterations, force evaluations = 850 1700 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.45 | 15.45 | 15.45 | 0.0 | 90.63 Neigh | 0.049394 | 0.049394 | 0.049394 | 0.0 | 0.29 Comm | 0.34534 | 0.34534 | 0.34534 | 0.0 | 2.03 Output | 0.00045204 | 0.00045204 | 0.00045204 | 0.0 | 0.00 Modify | 0.0019715 | 0.0019715 | 0.0019715 | 0.0 | 0.01 Other | | 1.2 | | | 7.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7405 ave 7405 max 7405 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43536 ave 43536 max 43536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43536 Ave neighs/atom = 375.31 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 : 108314 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108314 -405.27911 -405.27911 -15.354677 118.23881 -93.72944 -70.573401 -405.27911 0 108400 -405.27913 -405.27913 1.7294262 2.2360543 2.0413061 0.91091812 -405.27913 0 108500 -405.27913 -405.27913 -0.23093544 -0.13823794 -0.36420813 -0.19036025 -405.27913 0 108600 -405.27913 -405.27913 -0.027950671 -0.065074735 0.10355211 -0.12232939 -405.27913 0 108700 -405.27913 -405.27913 -0.01841394 -0.06888292 0.098488267 -0.084847166 -405.27913 0 108800 -405.27913 -405.27913 0.00041492506 -0.00052603068 -0.00047466482 0.0022454707 -405.27913 0 108900 -405.27913 -405.27913 0.00016151506 0.0010236121 -0.00066860546 0.00012953859 -405.27913 0 108926 -405.27913 -405.27913 0.00022761747 -0.00019802668 5.5664027e-05 0.00082521506 -405.27913 0 Loop time of 12.3009 on 1 procs for 612 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.279110581 -405.279131665 -405.279131665 Force two-norm initial, final = 0.143601 7.30754e-07 Force max component initial, final = 0.100914 7.04311e-07 Final line search alpha, max atom move = 1 7.04311e-07 Iterations, force evaluations = 612 1224 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.058 | 11.058 | 11.058 | 0.0 | 89.90 Neigh | 0.069861 | 0.069861 | 0.069861 | 0.0 | 0.57 Comm | 0.25231 | 0.25231 | 0.25231 | 0.0 | 2.05 Output | 0.00028896 | 0.00028896 | 0.00028896 | 0.0 | 0.00 Modify | 0.0013843 | 0.0013843 | 0.0013843 | 0.0 | 0.01 Other | | 0.9187 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7415 ave 7415 max 7415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43536 ave 43536 max 43536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43536 Ave neighs/atom = 375.31 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 : 108926 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 108926 -405.28702 -405.28702 -14.849701 119.33921 -95.517003 -68.37131 -405.28702 0 109000 -405.28704 -405.28704 2.7727864 3.318659 0.85787378 4.1418264 -405.28704 0 109100 -405.28704 -405.28704 -0.38846206 -0.24583895 -0.2480914 -0.67145585 -405.28704 0 109104 -405.28704 -405.28704 0.023553954 0.0010436834 0.07912961 -0.0095114318 -405.28704 0 Loop time of 3.65239 on 1 procs for 178 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.287020181 -405.287040496 -405.287040496 Force two-norm initial, final = 0.144258 9.73024e-05 Force max component initial, final = 0.101852 6.75371e-05 Final line search alpha, max atom move = 1 6.75371e-05 Iterations, force evaluations = 178 356 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.314 | 3.314 | 3.314 | 0.0 | 90.74 Neigh | 0.048142 | 0.048142 | 0.048142 | 0.0 | 1.32 Comm | 0.06919 | 0.06919 | 0.06919 | 0.0 | 1.89 Output | 0.0001111 | 0.0001111 | 0.0001111 | 0.0 | 0.00 Modify | 0.00045228 | 0.00045228 | 0.00045228 | 0.0 | 0.01 Other | | 0.2205 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7415 ave 7415 max 7415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43536 ave 43536 max 43536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43536 Ave neighs/atom = 375.31 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 : 109104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109104 -405.29464 -405.29464 -14.248098 120.23296 -97.135851 -65.841402 -405.29464 0 109200 -405.29465 -405.29465 1.5477035 0.24010136 2.9352085 1.4678006 -405.29465 0 109300 -405.29465 -405.29465 0.11714969 0.044118222 0.44835569 -0.14102485 -405.29465 0 109400 -405.29465 -405.29465 0.03149837 0.061381343 0.12143888 -0.088325113 -405.29465 0 109500 -405.29465 -405.29465 0.0004615518 -0.0077643202 0.014151521 -0.0050025458 -405.29465 0 109600 -405.29465 -405.29465 1.5479707e-05 -6.6080452e-07 1.1685801e-05 3.5414125e-05 -405.29465 0 109630 -405.29465 -405.29465 5.9672951e-05 5.8227746e-05 4.3261249e-05 7.7529858e-05 -405.29465 0 Loop time of 10.5468 on 1 procs for 526 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.29463547 -405.294654943 -405.294654943 Force two-norm initial, final = 0.144632 9.08728e-08 Force max component initial, final = 0.102614 6.61693e-08 Final line search alpha, max atom move = 1 6.61693e-08 Iterations, force evaluations = 526 1052 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3004 | 9.3004 | 9.3004 | 0.0 | 88.18 Neigh | 0.06547 | 0.06547 | 0.06547 | 0.0 | 0.62 Comm | 0.39163 | 0.39163 | 0.39163 | 0.0 | 3.71 Output | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.00 Modify | 0.0012567 | 0.0012567 | 0.0012567 | 0.0 | 0.01 Other | | 0.7878 | | | 7.47 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7415 ave 7415 max 7415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43520 ave 43520 max 43520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43520 Ave neighs/atom = 375.172 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 : 109630 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 109630 -405.30192 -405.30192 -13.619173 120.91234 -98.820603 -62.94926 -405.30192 0 109700 -405.30193 -405.30193 -0.44299255 -0.51472773 1.4166387 -2.2308886 -405.30193 0 109800 -405.30193 -405.30193 -0.15555492 -0.26015242 0.29509864 -0.50161097 -405.30193 0 109900 -405.30193 -405.30193 0.026176488 -0.32854904 0.23259611 0.1744824 -405.30193 0 110000 -405.30193 -405.30193 -0.079594394 -0.10748984 -0.068458322 -0.062835017 -405.30193 0 110100 -405.30193 -405.30193 -1.0209381e-06 5.7344237e-06 2.0982009e-05 -2.9779247e-05 -405.30193 0 110200 -405.30193 -405.30193 4.8085255e-09 -1.8924714e-09 1.1450649e-08 4.8673989e-09 -405.30193 0 110264 -405.30193 -405.30193 -2.4225095e-09 -1.3247165e-09 -2.4759305e-09 -3.4668815e-09 -405.30193 0 Loop time of 12.6973 on 1 procs for 634 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.301916298 -405.301934718 -405.301934718 Force two-norm initial, final = 0.144835 6.12063e-12 Force max component initial, final = 0.103192 2.95884e-12 Final line search alpha, max atom move = 1 2.95884e-12 Iterations, force evaluations = 634 1268 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.432 | 11.432 | 11.432 | 0.0 | 90.03 Neigh | 0.026096 | 0.026096 | 0.026096 | 0.0 | 0.21 Comm | 0.37221 | 0.37221 | 0.37221 | 0.0 | 2.93 Output | 0.00032902 | 0.00032902 | 0.00032902 | 0.0 | 0.00 Modify | 0.017685 | 0.017685 | 0.017685 | 0.0 | 0.14 Other | | 0.8492 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7415 ave 7415 max 7415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43520 ave 43520 max 43520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43520 Ave neighs/atom = 375.172 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 : 110264 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 110264 -405.30882 -405.30882 -12.891863 121.37408 -100.3294 -59.720267 -405.30882 0 110300 -405.30884 -405.30884 0.96309603 1.853803 2.2626263 -1.2271412 -405.30884 0 110400 -405.30884 -405.30884 0.82709701 0.057566591 1.6974162 0.72630821 -405.30884 0 110500 -405.30884 -405.30884 -0.11786802 -0.14069092 -0.32664165 0.1137285 -405.30884 0 110600 -405.30884 -405.30884 0.00070679421 -0.0035572479 -0.051275486 0.056953117 -405.30884 0 110700 -405.30884 -405.30884 0.0023381156 -0.037458593 0.016948493 0.027524446 -405.30884 0 110800 -405.30884 -405.30884 0.01402547 0.012755631 0.015108764 0.014212016 -405.30884 0 110900 -405.30884 -405.30884 0.0017972368 0.0067720295 -0.0011120264 -0.00026829275 -405.30884 0 111000 -405.30884 -405.30884 3.8969635e-05 -0.00011102047 0.00019705824 3.087113e-05 -405.30884 0 111061 -405.30884 -405.30884 1.4898044e-09 -2.5364222e-09 -3.134817e-09 1.0140652e-08 -405.30884 0 Loop time of 15.9896 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 = -405.308821825 -405.308839139 -405.308839139 Force two-norm initial, final = 0.144765 1.87878e-11 Force max component initial, final = 0.103585 8.65454e-12 Final line search alpha, max atom move = 1 8.65454e-12 Iterations, force evaluations = 797 1594 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.429 | 14.429 | 14.429 | 0.0 | 90.24 Neigh | 0.088809 | 0.088809 | 0.088809 | 0.0 | 0.56 Comm | 0.33749 | 0.33749 | 0.33749 | 0.0 | 2.11 Output | 0.00037479 | 0.00037479 | 0.00037479 | 0.0 | 0.00 Modify | 0.022209 | 0.022209 | 0.022209 | 0.0 | 0.14 Other | | 1.111 | | | 6.95 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7415 ave 7415 max 7415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43520 ave 43520 max 43520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43520 Ave neighs/atom = 375.172 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 : 111061 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111061 -405.31531 -405.31531 -12.089233 121.61304 -101.7381 -56.142639 -405.31531 0 111100 -405.31533 -405.31533 0.56876974 0.83498584 3.4040817 -2.5327584 -405.31533 0 111200 -405.31533 -405.31533 0.49631383 1.9627139 -0.1227813 -0.35099109 -405.31533 0 111300 -405.31533 -405.31533 0.089926035 0.46660019 -0.38844574 0.19162365 -405.31533 0 111400 -405.31533 -405.31533 -0.30715769 0.00794122 -0.43951841 -0.48989587 -405.31533 0 111500 -405.31533 -405.31533 -0.00020590985 -0.00034501888 -0.00033328761 6.057696e-05 -405.31533 0 111573 -405.31533 -405.31533 6.2294551e-06 5.8279155e-05 -3.636125e-05 -3.2295392e-06 -405.31533 0 Loop time of 10.2937 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 = -405.315311112 -405.315327242 -405.315327242 Force two-norm initial, final = 0.144468 6.02013e-08 Force max component initial, final = 0.103788 4.97336e-08 Final line search alpha, max atom move = 1 4.97336e-08 Iterations, force evaluations = 512 1024 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1042 | 9.1042 | 9.1042 | 0.0 | 88.44 Neigh | 0.069666 | 0.069666 | 0.069666 | 0.0 | 0.68 Comm | 0.26828 | 0.26828 | 0.26828 | 0.0 | 2.61 Output | 0.00023174 | 0.00023174 | 0.00023174 | 0.0 | 0.00 Modify | 0.021606 | 0.021606 | 0.021606 | 0.0 | 0.21 Other | | 0.8297 | | | 8.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7415 ave 7415 max 7415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43522 ave 43522 max 43522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43522 Ave neighs/atom = 375.19 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 : 111573 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 111573 -405.32135 -405.32135 -8.147867 125.77851 -103.04339 -47.178726 -405.32135 0 111600 -405.32136 -405.32136 -2.7867762 -1.4275535 -5.8121405 -1.1206346 -405.32136 0 111700 -405.32136 -405.32136 -1.4279962 -2.0945514 -1.4804284 -0.70900886 -405.32136 0 111800 -405.32136 -405.32136 -0.0084219272 -0.011449965 -0.0042185489 -0.009597268 -405.32136 0 111900 -405.32136 -405.32136 4.4836665e-05 -0.00026559495 -0.00010576998 0.00050587492 -405.32136 0 112000 -405.32136 -405.32136 -2.2407239e-08 -3.542863e-08 -1.3906157e-07 1.0726849e-07 -405.32136 0 112057 -405.32136 -405.32136 3.094169e-09 3.0485649e-09 -2.0909905e-09 8.3249327e-09 -405.32136 0 Loop time of 9.74547 on 1 procs for 484 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.321346686 -405.321361145 -405.321361145 Force two-norm initial, final = 0.145256 8.65881e-12 Force max component initial, final = 0.107342 7.10478e-12 Final line search alpha, max atom move = 1 7.10478e-12 Iterations, force evaluations = 484 968 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8139 | 8.8139 | 8.8139 | 0.0 | 90.44 Neigh | 0.049266 | 0.049266 | 0.049266 | 0.0 | 0.51 Comm | 0.23319 | 0.23319 | 0.23319 | 0.0 | 2.39 Output | 0.00026703 | 0.00026703 | 0.00026703 | 0.0 | 0.00 Modify | 0.017409 | 0.017409 | 0.017409 | 0.0 | 0.18 Other | | 0.6314 | | | 6.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7415 ave 7415 max 7415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43514 ave 43514 max 43514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43514 Ave neighs/atom = 375.121 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 : 112057 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112057 -405.32689 -405.32689 -10.294805 121.35493 -104.23149 -48.007853 -405.32689 0 112100 -405.3269 -405.3269 3.7920407 1.2757056 6.6188109 3.4816057 -405.3269 0 112200 -405.3269 -405.3269 -0.73277608 0.25765867 -2.3288117 -0.12717521 -405.3269 0 112300 -405.3269 -405.3269 0.088531223 0.3805713 0.158291 -0.27326863 -405.3269 0 112400 -405.3269 -405.3269 -0.02011133 0.026158826 0.042708748 -0.12920156 -405.3269 0 112500 -405.3269 -405.3269 -1.4891554e-05 -0.00038202147 0.00033730428 4.2531041e-08 -405.3269 0 112588 -405.3269 -405.3269 -5.1353154e-07 -3.8030989e-07 -5.2425277e-07 -6.3603198e-07 -405.3269 0 Loop time of 10.6129 on 1 procs for 531 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.326888382 -405.326902002 -405.326902002 Force two-norm initial, final = 0.143224 1.43859e-09 Force max component initial, final = 0.103567 5.42808e-10 Final line search alpha, max atom move = 1 5.42808e-10 Iterations, force evaluations = 531 1062 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6191 | 9.6191 | 9.6191 | 0.0 | 90.64 Neigh | 0.039613 | 0.039613 | 0.039613 | 0.0 | 0.37 Comm | 0.27783 | 0.27783 | 0.27783 | 0.0 | 2.62 Output | 0.000247 | 0.000247 | 0.000247 | 0.0 | 0.00 Modify | 0.021598 | 0.021598 | 0.021598 | 0.0 | 0.20 Other | | 0.6545 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7397 ave 7397 max 7397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43514 ave 43514 max 43514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43514 Ave neighs/atom = 375.121 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 : 112588 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 112588 -405.33189 -405.33189 -9.2663738 120.90208 -105.32028 -43.380925 -405.33189 0 112600 -405.3319 -405.3319 -4.2690838 -11.069691 11.282554 -13.020114 -405.3319 0 112700 -405.3319 -405.3319 1.8641123 2.5576969 1.228115 1.8065252 -405.3319 0 112800 -405.3319 -405.3319 0.58037884 0.58490205 0.3983497 0.75788476 -405.3319 0 112900 -405.3319 -405.3319 -0.0036754743 -0.017698457 -0.0077182252 0.014390259 -405.3319 0 113000 -405.3319 -405.3319 0.00014071543 -0.0029234832 -0.0021146521 0.0054602816 -405.3319 0 113100 -405.3319 -405.3319 -1.7424478e-05 -6.7567012e-05 1.4449107e-05 8.4447096e-07 -405.3319 0 113200 -405.3319 -405.3319 -3.1292218e-08 -6.391206e-08 -5.5696312e-08 2.5731717e-08 -405.3319 0 113256 -405.3319 -405.3319 -5.8522428e-08 -7.2693078e-08 -1.2524599e-09 -1.0162175e-07 -405.3319 0 Loop time of 13.36 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 = -405.331891038 -405.331903381 -405.331903381 Force two-norm initial, final = 0.142328 1.11062e-10 Force max component initial, final = 0.103179 8.67261e-11 Final line search alpha, max atom move = 1 8.67261e-11 Iterations, force evaluations = 668 1336 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.188 | 12.188 | 12.188 | 0.0 | 91.23 Neigh | 0.046334 | 0.046334 | 0.046334 | 0.0 | 0.35 Comm | 0.26027 | 0.26027 | 0.26027 | 0.0 | 1.95 Output | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.00 Modify | 0.02201 | 0.02201 | 0.02201 | 0.0 | 0.16 Other | | 0.8433 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7387 ave 7387 max 7387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43506 ave 43506 max 43506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43506 Ave neighs/atom = 375.052 Neighbor list builds = 4 Dangerous builds = 2 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 113256 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113256 -405.33631 -405.33631 -2.0118843 123.65411 -95.774581 -33.915179 -405.33631 0 113300 -405.33632 -405.33632 0.51184779 1.5975058 -0.60965376 0.54769129 -405.33632 0 113400 -405.33633 -405.33633 0.38272193 0.44628029 0.43372518 0.26816032 -405.33633 0 113500 -405.33633 -405.33633 -0.14933363 -0.15775211 -0.079292859 -0.21095592 -405.33633 0 113600 -405.33633 -405.33633 0.015835039 0.07072573 0.057054418 -0.080275031 -405.33633 0 113700 -405.33633 -405.33633 0.00048257022 0.00044586671 0.00048434515 0.00051749879 -405.33633 0 113800 -405.33633 -405.33633 -5.2807279e-07 -2.9306473e-07 -3.3955098e-07 -9.5160266e-07 -405.33633 0 113897 -405.33633 -405.33633 -1.0219109e-08 -7.1747825e-10 -8.8027311e-09 -2.1137118e-08 -405.33633 0 Loop time of 12.822 on 1 procs for 641 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.336314796 -405.336325176 -405.336325176 Force two-norm initial, final = 0.137036 2.04833e-11 Force max component initial, final = 0.105527 1.80388e-11 Final line search alpha, max atom move = 1 1.80388e-11 Iterations, force evaluations = 641 1282 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.58 | 11.58 | 11.58 | 0.0 | 90.31 Neigh | 0.026011 | 0.026011 | 0.026011 | 0.0 | 0.20 Comm | 0.32772 | 0.32772 | 0.32772 | 0.0 | 2.56 Output | 0.0003171 | 0.0003171 | 0.0003171 | 0.0 | 0.00 Modify | 0.0014238 | 0.0014238 | 0.0014238 | 0.0 | 0.01 Other | | 0.8865 | | | 6.91 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7397 ave 7397 max 7397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43514 ave 43514 max 43514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43514 Ave neighs/atom = 375.121 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 : 113897 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 113897 -405.34013 -405.34013 -7.0351785 119.26349 -107.24159 -33.127434 -405.34013 0 113900 -405.34013 -405.34013 3.279636 12.811143 14.818967 -17.791201 -405.34013 0 114000 -405.34014 -405.34014 -0.18868985 0.57883143 1.0149883 -2.1598892 -405.34014 0 114100 -405.34014 -405.34014 0.17366723 0.18772995 0.26680827 0.066463467 -405.34014 0 114200 -405.34014 -405.34014 0.23043115 0.039803784 0.18894904 0.46254062 -405.34014 0 114300 -405.34014 -405.34014 -0.14183131 -0.13817778 -0.13603171 -0.15128442 -405.34014 0 114400 -405.34014 -405.34014 2.4009824e-05 0.0019281655 -0.0008400943 -0.0010160417 -405.34014 0 114500 -405.34014 -405.34014 1.4981041e-07 3.924046e-06 2.0693775e-06 -5.5439923e-06 -405.34014 0 114600 -405.34014 -405.34014 -5.8293476e-09 -3.6800104e-09 1.0113401e-09 -1.4819372e-08 -405.34014 0 114700 -405.34014 -405.34014 1.2672983e-08 1.7289735e-08 5.5200125e-09 1.5209201e-08 -405.34014 0 114800 -405.34014 -405.34014 -2.3774372e-09 -2.1721886e-08 -6.5835822e-09 2.1173157e-08 -405.34014 0 Loop time of 18.0521 on 1 procs for 903 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.340127628 -405.340137543 -405.340137543 Force two-norm initial, final = 0.140119 2.79311e-11 Force max component initial, final = 0.10178 1.85363e-11 Final line search alpha, max atom move = 1 1.85363e-11 Iterations, force evaluations = 903 1806 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.37 | 16.37 | 16.37 | 0.0 | 90.68 Neigh | 0.02608 | 0.02608 | 0.02608 | 0.0 | 0.14 Comm | 0.58594 | 0.58594 | 0.58594 | 0.0 | 3.25 Output | 0.00044107 | 0.00044107 | 0.00044107 | 0.0 | 0.00 Modify | 0.0020461 | 0.0020461 | 0.0020461 | 0.0 | 0.01 Other | | 1.068 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7397 ave 7397 max 7397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43514 ave 43514 max 43514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43514 Ave neighs/atom = 375.121 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 : 114800 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 114800 -405.34329 -405.34329 0.3461312 120.28255 -92.889465 -26.35469 -405.34329 0 114900 -405.3433 -405.3433 2.0765666 2.3971112 2.0533774 1.7792113 -405.3433 0 115000 -405.3433 -405.3433 0.17196936 0.11891533 0.26111966 0.13587309 -405.3433 0 115100 -405.3433 -405.3433 -0.04576624 -0.11983542 -0.052250304 0.034787006 -405.3433 0 115200 -405.3433 -405.3433 0.0029351654 -0.0019502492 0.011825687 -0.0010699416 -405.3433 0 115300 -405.3433 -405.3433 -1.5795936e-07 6.9751234e-08 5.3232148e-07 -1.0759508e-06 -405.3433 0 115400 -405.3433 -405.3433 1.7699422e-09 1.1503324e-07 6.1174005e-08 -1.7089741e-07 -405.3433 0 115435 -405.3433 -405.3433 -1.0143594e-08 -1.6152062e-08 -2.7279991e-08 1.3001271e-08 -405.3433 0 Loop time of 12.7098 on 1 procs for 635 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.343287327 -405.343295433 -405.343295433 Force two-norm initial, final = 0.131891 3.16971e-11 Force max component initial, final = 0.102649 2.3282e-11 Final line search alpha, max atom move = 1 2.3282e-11 Iterations, force evaluations = 635 1270 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.576 | 11.576 | 11.576 | 0.0 | 91.08 Neigh | 0.023259 | 0.023259 | 0.023259 | 0.0 | 0.18 Comm | 0.20906 | 0.20906 | 0.20906 | 0.0 | 1.64 Output | 0.00028515 | 0.00028515 | 0.00028515 | 0.0 | 0.00 Modify | 0.0014715 | 0.0014715 | 0.0014715 | 0.0 | 0.01 Other | | 0.8993 | | | 7.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7397 ave 7397 max 7397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43514 ave 43514 max 43514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43514 Ave neighs/atom = 375.121 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 : 115435 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 115435 -405.34576 -405.34576 1.6292129 123.4867 -98.227473 -20.371586 -405.34576 0 115500 -405.34576 -405.34576 -0.39565091 -2.1313156 0.78385633 0.16050654 -405.34576 0 115600 -405.34576 -405.34576 0.49751166 -0.073287815 0.47169491 1.0941279 -405.34576 0 115700 -405.34576 -405.34576 -0.31469075 -0.41371016 -0.50906726 -0.021294826 -405.34576 0 115800 -405.34576 -405.34576 0.023545432 0.017676648 0.024920013 0.028039636 -405.34576 0 115900 -405.34576 -405.34576 -0.0016158218 -0.0081693777 -0.018428052 0.021749964 -405.34576 0 116000 -405.34576 -405.34576 -9.2632651e-05 0.00087637363 0.00040270724 -0.0015569788 -405.34576 0 116100 -405.34576 -405.34576 -7.2448172e-05 0.00022976633 -0.00020800035 -0.0002391105 -405.34576 0 116200 -405.34576 -405.34576 1.8565827e-06 6.739101e-06 1.0666782e-05 -1.1836135e-05 -405.34576 0 116268 -405.34576 -405.34576 1.7000645e-08 1.269041e-08 1.238314e-08 2.5928384e-08 -405.34576 0 Loop time of 16.6703 on 1 procs for 833 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.345756479 -405.345764153 -405.345764153 Force two-norm initial, final = 0.135946 2.84614e-11 Force max component initial, final = 0.105384 2.21276e-11 Final line search alpha, max atom move = 1 2.21276e-11 Iterations, force evaluations = 833 1666 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.148 | 15.148 | 15.148 | 0.0 | 90.87 Neigh | 0.023311 | 0.023311 | 0.023311 | 0.0 | 0.14 Comm | 0.41337 | 0.41337 | 0.41337 | 0.0 | 2.48 Output | 0.00042176 | 0.00042176 | 0.00042176 | 0.0 | 0.00 Modify | 0.038694 | 0.038694 | 0.038694 | 0.0 | 0.23 Other | | 1.046 | | | 6.28 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7387 ave 7387 max 7387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43498 ave 43498 max 43498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43498 Ave neighs/atom = 374.983 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 : 116268 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116268 -405.34751 -405.34751 -6.3129583 107.88948 -109.34594 -17.482413 -405.34751 0 116300 -405.34752 -405.34752 2.8493463 2.8751295 4.3390501 1.3338595 -405.34752 0 116400 -405.34752 -405.34752 -0.51008204 -0.58699433 -0.5376115 -0.40564028 -405.34752 0 116500 -405.34752 -405.34752 -0.0043283391 0.021466958 0.0064061688 -0.040858144 -405.34752 0 116600 -405.34752 -405.34752 -0.00076524462 -0.0087701471 -0.0011629851 0.0076373984 -405.34752 0 116700 -405.34752 -405.34752 -1.1246541e-05 6.1506434e-05 -0.00012362884 2.8382787e-05 -405.34752 0 116800 -405.34752 -405.34752 -1.6651923e-09 -1.0379392e-08 -2.3036684e-08 2.8420499e-08 -405.34752 0 116900 -405.34752 -405.34752 -8.7142044e-10 -5.5765709e-09 -3.8651628e-09 6.8274724e-09 -405.34752 0 116919 -405.34752 -405.34752 -1.1254476e-09 -3.8069795e-09 -4.6840723e-10 8.9904377e-10 -405.34752 0 Loop time of 12.9742 on 1 procs for 651 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.347513471 -405.347520266 -405.347520266 Force two-norm initial, final = 0.132055 4.15019e-12 Force max component initial, final = 0.0933162 3.24868e-12 Final line search alpha, max atom move = 1 3.24868e-12 Iterations, force evaluations = 651 1302 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.798 | 11.798 | 11.798 | 0.0 | 90.93 Neigh | 0.023152 | 0.023152 | 0.023152 | 0.0 | 0.18 Comm | 0.28738 | 0.28738 | 0.28738 | 0.0 | 2.22 Output | 0.0003438 | 0.0003438 | 0.0003438 | 0.0 | 0.00 Modify | 0.0014875 | 0.0014875 | 0.0014875 | 0.0 | 0.01 Other | | 0.8638 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7387 ave 7387 max 7387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43498 ave 43498 max 43498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43498 Ave neighs/atom = 374.983 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 : 116919 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 116919 -405.3485 -405.3485 -11.036317 95.778775 -110.15118 -18.736541 -405.3485 0 117000 -405.34851 -405.34851 0.96444681 0.88065633 1.1069161 0.90576799 -405.34851 0 117100 -405.34851 -405.34851 -0.038862531 -0.1322743 0.085618374 -0.069931665 -405.34851 0 117200 -405.34851 -405.34851 -0.051725406 -0.094329458 -0.10876545 0.047918685 -405.34851 0 117300 -405.34851 -405.34851 -0.0033356592 -0.0063408047 -0.00092840121 -0.0027377718 -405.34851 0 117400 -405.34851 -405.34851 0.0021833718 0.0036847765 0.00033701815 0.0025283208 -405.34851 0 117500 -405.34851 -405.34851 -3.9422937e-08 8.8560581e-07 4.0214879e-06 -5.0253625e-06 -405.34851 0 117565 -405.34851 -405.34851 2.3991074e-07 6.2477317e-07 1.3768488e-07 -4.2725839e-08 -405.34851 0 Loop time of 12.8951 on 1 procs for 646 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.348503355 -405.348509184 -405.348509184 Force two-norm initial, final = 0.125664 5.4882e-10 Force max component initial, final = 0.0940029 5.33147e-10 Final line search alpha, max atom move = 1 5.33147e-10 Iterations, force evaluations = 646 1292 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.63 | 11.63 | 11.63 | 0.0 | 90.19 Neigh | 0.0027859 | 0.0027859 | 0.0027859 | 0.0 | 0.02 Comm | 0.33592 | 0.33592 | 0.33592 | 0.0 | 2.61 Output | 0.00028586 | 0.00028586 | 0.00028586 | 0.0 | 0.00 Modify | 0.001431 | 0.001431 | 0.001431 | 0.0 | 0.01 Other | | 0.9245 | | | 7.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7387 ave 7387 max 7387 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43498 ave 43498 max 43498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43498 Ave neighs/atom = 374.983 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 : 117565 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 117565 -405.34872 -405.34872 5.7372647 112.78495 -94.95383 -0.61932681 -405.34872 0 117600 -405.34872 -405.34872 -0.54790326 -0.42759703 -0.24717604 -0.96893671 -405.34872 0 117700 -405.34872 -405.34872 0.37179355 0.23883604 0.47579118 0.40075343 -405.34872 0 117800 -405.34872 -405.34872 0.031258552 0.071479012 0.10943257 -0.087135921 -405.34872 0 117819 -405.34872 -405.34872 0.060095523 0.070999733 0.023799999 0.085486838 -405.34872 0 Loop time of 5.12219 on 1 procs for 254 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.348718971 -405.348724493 -405.348724493 Force two-norm initial, final = 0.125862 0.000112303 Force max component initial, final = 0.0962498 7.29542e-05 Final line search alpha, max atom move = 1 7.29542e-05 Iterations, force evaluations = 254 508 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5665 | 4.5665 | 4.5665 | 0.0 | 89.15 Neigh | 0.023277 | 0.023277 | 0.023277 | 0.0 | 0.45 Comm | 0.22127 | 0.22127 | 0.22127 | 0.0 | 4.32 Output | 0.00016022 | 0.00016022 | 0.00016022 | 0.0 | 0.00 Modify | 0.00061226 | 0.00061226 | 0.00061226 | 0.0 | 0.01 Other | | 0.3104 | | | 6.06 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7397 ave 7397 max 7397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43498 ave 43498 max 43498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43498 Ave neighs/atom = 374.983 Neighbor list builds = 2 Dangerous builds = 1 All done Total wall time: 0:40:32 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.61315 3.61315 3.61315 Created orthogonal box = (0 0 0) to (4.42518 2.55488 120.991) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.90025 5.10976 6.25816 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 = 10.4596 ghost atom cutoff = 10.4596 binsize = 5.22982, bins = 1 1 24 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.443 | 4.443 | 4.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -403.8275 -403.8275 2792.7062 -2812.3353 -2812.3353 14002.789 -403.8275 0 100 -404.45115 -404.45115 332.30669 284.20165 411.47853 301.2399 -404.45115 0 200 -404.45805 -404.45805 8.4166908 33.505811 125.08139 -133.33713 -404.45805 0 300 -405.00669 -405.00669 622.48995 1357.0947 85.454884 424.92025 -405.00669 0 400 -405.2364 -405.2364 -495.30199 -310.1933 -1283.4059 107.69325 -405.2364 0 500 -405.3073 -405.3073 -704.08498 -1287.67 -140.89391 -683.69105 -405.3073 0 600 -405.33811 -405.33811 -280.66847 117.81416 -603.86316 -355.9564 -405.33811 0 700 -405.34839 -405.34839 -98.533579 25.399306 -241.60368 -79.396367 -405.34839 0 800 -405.35433 -405.35433 163.24984 319.56946 -322.03881 492.21888 -405.35433 0 900 -405.35814 -405.35814 15.315148 -2.5633783 26.993199 21.515625 -405.35814 0 1000 -405.35984 -405.35984 15.454608 10.069093 10.565573 25.729157 -405.35984 0 1100 -405.36202 -405.36202 24.209478 114.95468 35.552135 -77.878376 -405.36202 0 1200 -405.36297 -405.36297 20.963166 6.4460271 24.457388 31.986082 -405.36297 0 1300 -405.36474 -405.36474 -7.4042044 20.815574 -62.089317 19.06113 -405.36474 0 1400 -405.36582 -405.36582 36.149213 31.645431 124.86053 -48.058318 -405.36582 0 1500 -405.36678 -405.36678 40.903903 -1.3494789 103.32439 20.736798 -405.36678 0 1600 -405.36697 -405.36697 9.6546394 2.8269513 17.839893 8.2970743 -405.36697 0 1700 -405.36735 -405.36735 4.6991861 -7.2574447 10.973805 10.381198 -405.36735 0 1800 -405.36778 -405.36778 -1.4843521 10.010372 -1.5144569 -12.948972 -405.36778 0 1900 -405.36782 -405.36782 -7.4169631 14.924466 -1.6695323 -35.505823 -405.36782 0 2000 -405.36788 -405.36788 -6.6800595 0.51178361 -11.253627 -9.2983352 -405.36788 0 2100 -405.36792 -405.36792 -0.40163634 -1.9881389 -4.7710775 5.5543074 -405.36792 0 2200 -405.36795 -405.36795 -8.0075631 -1.8851226 -7.5373571 -14.60021 -405.36795 0 2300 -405.36796 -405.36796 -12.01905 -9.2252092 -29.45991 2.627971 -405.36796 0 2400 -405.368 -405.368 14.902437 9.3548577 6.1157798 29.236673 -405.368 0 2500 -405.36802 -405.36802 -0.17484962 8.9010361 -8.7286137 -0.69697122 -405.36802 0 2600 -405.36802 -405.36802 3.6551181 1.851697 6.93021 2.1834472 -405.36802 0 2700 -405.36803 -405.36803 -3.2063689 -8.2989666 -3.2364109 1.9162708 -405.36803 0 2800 -405.36803 -405.36803 3.494303 3.0820476 3.2996159 4.1012454 -405.36803 0 2900 -405.36803 -405.36803 0.42719521 3.371677 -0.43104373 -1.6590476 -405.36803 0 3000 -405.36803 -405.36803 0.59415321 1.7724313 0.15615382 -0.14612545 -405.36803 0 3100 -405.36803 -405.36803 2.4522878 3.9992213 1.6934141 1.6642279 -405.36803 0 3200 -405.36803 -405.36803 -1.5199152 -2.6134769 -2.9958698 1.049601 -405.36803 0 3300 -405.36803 -405.36803 -0.0036033052 0.49502029 -0.48783205 -0.017998155 -405.36803 0 3342 -405.36803 -405.36803 0.52756836 0.46323797 0.27755516 0.84191196 -405.36803 0 Loop time of 80.7291 on 1 procs for 3342 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.827496266 -405.368033511 -405.368033511 Force two-norm initial, final = 13.6884 0.000930982 Force max component initial, final = 11.9553 0.000718797 Final line search alpha, max atom move = 1 0.000718797 Iterations, force evaluations = 3342 6684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.785 | 59.785 | 59.785 | 0.0 | 74.06 Neigh | 13.738 | 13.738 | 13.738 | 0.0 | 17.02 Comm | 2.5652 | 2.5652 | 2.5652 | 0.0 | 3.18 Output | 0.03851 | 0.03851 | 0.03851 | 0.0 | 0.05 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.603 | | | 5.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7454 ave 7454 max 7454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43268 ave 43268 max 43268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43268 Ave neighs/atom = 373 Neighbor list builds = 1621 Dangerous builds = 923 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 3342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3342 -403.8028 -403.8028 2464.7135 2587.9526 -8881.3021 13687.49 -403.8028 0 3400 -404.99882 -404.99882 -482.72532 -453.74313 -28.118968 -966.31386 -404.99882 0 3500 -405.27947 -405.27947 -894.05777 492.30799 -3019.1858 -155.29546 -405.27947 0 3600 -405.34363 -405.34363 -263.76001 -247.61295 -373.37799 -170.28908 -405.34363 0 3700 -405.35074 -405.35074 -148.06819 -375.67166 -177.03555 108.50263 -405.35074 0 3800 -405.35224 -405.35224 2.4859849 28.554072 2.1786361 -23.274753 -405.35224 0 3900 -405.3531 -405.3531 31.692422 81.091971 -6.9234015 20.908697 -405.3531 0 4000 -405.35328 -405.35328 -3.3640729 -4.3267044 -14.004929 8.2394149 -405.35328 0 4100 -405.35425 -405.35425 -0.77861269 1.0255571 -21.526466 18.165071 -405.35425 0 4200 -405.35458 -405.35458 -4.3392202 2.641044 -29.851125 14.19242 -405.35458 0 4300 -405.35465 -405.35465 4.6254173 40.819844 -47.214645 20.271053 -405.35465 0 4400 -405.35482 -405.35482 2.2745104 1.2171313 1.6077215 3.9986783 -405.35482 0 4500 -405.35485 -405.35485 -8.1802965 -8.9191786 2.7166934 -18.338404 -405.35485 0 4600 -405.35486 -405.35486 7.0318702 -9.0039988 18.099117 12.000492 -405.35486 0 4700 -405.35487 -405.35487 3.8364874 10.126343 -0.44920147 1.8323207 -405.35487 0 4800 -405.35488 -405.35488 1.8759115 4.9335694 -3.9539775 4.6481427 -405.35488 0 4900 -405.35488 -405.35488 0.59944769 2.4169846 -5.495053 4.8764115 -405.35488 0 5000 -405.35488 -405.35488 -0.10184135 -6.7899464 1.191352 5.2930703 -405.35488 0 5100 -405.35488 -405.35488 4.4644265 4.1419044 5.1177412 4.1336338 -405.35488 0 5200 -405.35488 -405.35488 1.5136308 3.7114027 3.5594867 -2.729997 -405.35488 0 5300 -405.35489 -405.35489 -1.2333783 1.7564189 0.1911228 -5.6476766 -405.35489 0 5400 -405.35489 -405.35489 -0.94120145 -2.2487418 2.7168899 -3.2917525 -405.35489 0 5500 -405.35489 -405.35489 0.75938328 0.99260605 0.31472492 0.97081886 -405.35489 0 5600 -405.35489 -405.35489 -0.58964138 0.27860225 -1.7751697 -0.27235669 -405.35489 0 5700 -405.35489 -405.35489 -0.40504443 -0.29068218 -0.40094428 -0.52350683 -405.35489 0 5800 -405.35489 -405.35489 -0.14474752 -0.26771922 -0.24652085 0.079997506 -405.35489 0 5900 -405.35489 -405.35489 0.074919623 -0.027153503 -0.70603231 0.95794468 -405.35489 0 6000 -405.35489 -405.35489 -0.22807667 -0.24265875 -0.60699671 0.16542544 -405.35489 0 6100 -405.35489 -405.35489 0.039748315 -0.14349472 0.063790272 0.19894939 -405.35489 0 6200 -405.35489 -405.35489 0.04570262 -0.10014377 0.024030823 0.2132208 -405.35489 0 6300 -405.35489 -405.35489 -0.0019203071 0.0012451225 -0.0042913959 -0.002714648 -405.35489 0 6400 -405.35489 -405.35489 -0.0018291036 -0.0018897253 -0.001107164 -0.0024904215 -405.35489 0 6500 -405.35489 -405.35489 -0.00062718518 3.5597391e-05 -0.0028563216 0.00093916866 -405.35489 0 6600 -405.35489 -405.35489 -2.8510841e-06 -0.00010535169 9.7993425e-05 -1.1949902e-06 -405.35489 0 6700 -405.35489 -405.35489 -6.1651056e-06 7.2372775e-06 4.0684927e-06 -2.9801087e-05 -405.35489 0 6800 -405.35489 -405.35489 1.3597961e-06 1.2616976e-06 1.329871e-06 1.4878198e-06 -405.35489 0 6900 -405.35489 -405.35489 -1.8679401e-07 -1.4421771e-07 -2.5838023e-07 -1.577841e-07 -405.35489 0 6915 -405.35489 -405.35489 4.1814714e-07 7.5421843e-07 6.3342372e-08 4.368806e-07 -405.35489 0 Loop time of 82.7191 on 1 procs for 3573 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 = -403.80279897 -405.354887501 -405.354887501 Force two-norm initial, final = 15.1856 7.62022e-10 Force max component initial, final = 11.6862 6.41812e-10 Final line search alpha, max atom move = 1 6.41812e-10 Iterations, force evaluations = 3573 7140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.701 | 68.701 | 68.701 | 0.0 | 83.05 Neigh | 6.7303 | 6.7303 | 6.7303 | 0.0 | 8.14 Comm | 2.1666 | 2.1666 | 2.1666 | 0.0 | 2.62 Output | 0.01821 | 0.01821 | 0.01821 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 5.103 | | | 6.17 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7397 ave 7397 max 7397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43268 ave 43268 max 43268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43268 Ave neighs/atom = 373 Neighbor list builds = 727 Dangerous builds = 410 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6915 -405.04132 -405.04132 549.36885 -4378.7757 3432.4812 2594.401 -405.04132 0 7000 -405.0683 -405.0683 -26.174075 -105.09363 -0.77362493 27.345027 -405.0683 0 7100 -405.06854 -405.06854 3.7270438 -17.975206 20.692977 8.4633604 -405.06854 0 7200 -405.06855 -405.06855 0.49551918 -5.5257379 0.8355162 6.1767792 -405.06855 0 7300 -405.06856 -405.06856 -3.9808638 -7.9164837 -3.4189425 -0.60716513 -405.06856 0 7400 -405.06856 -405.06856 1.1976443 0.45239933 0.72633477 2.4141988 -405.06856 0 7500 -405.06856 -405.06856 0.30228548 0.27637744 0.16314452 0.46733449 -405.06856 0 7600 -405.06856 -405.06856 -0.032248188 -0.08767023 -0.0023898676 -0.0066844662 -405.06856 0 7688 -405.06856 -405.06856 0.0058198393 0.025123079 0.022603267 -0.030266828 -405.06856 0 Loop time of 18.0556 on 1 procs for 773 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 = -405.041320624 -405.068557513 -405.068557513 Force two-norm initial, final = 5.29514 4.21593e-05 Force max component initial, final = 3.73678 2.58167e-05 Final line search alpha, max atom move = 1 2.58167e-05 Iterations, force evaluations = 773 1546 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.081 | 15.081 | 15.081 | 0.0 | 83.53 Neigh | 1.237 | 1.237 | 1.237 | 0.0 | 6.85 Comm | 0.51203 | 0.51203 | 0.51203 | 0.0 | 2.84 Output | 0.00034833 | 0.00034833 | 0.00034833 | 0.0 | 0.00 Modify | 0.022441 | 0.022441 | 0.022441 | 0.0 | 0.12 Other | | 1.203 | | | 6.66 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 166 Dangerous builds = 95 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 7688 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7688 -405.06836 -405.06836 0.52189192 -1.2765452 1.1402326 1.7019884 -405.06836 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: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 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 : 7688 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7688 -405.06836 -405.06836 0.52189192 -1.2765452 1.1402326 1.7019884 -405.06836 0 7700 -405.06836 -405.06836 0.25825518 0.49299283 0.24508753 0.036685168 -405.06836 0 7800 -405.06836 -405.06836 0.075391319 0.11367674 0.12814551 -0.015648288 -405.06836 0 7900 -405.06836 -405.06836 0.025517475 0.014603679 0.0088785958 0.053070149 -405.06836 0 8000 -405.06836 -405.06836 0.010523809 -0.00386051 -0.0058315622 0.041263498 -405.06836 0 8073 -405.06836 -405.06836 0.00025422946 0.0023534004 0.00042609654 -0.0020168086 -405.06836 0 Loop time of 8.16761 on 1 procs for 385 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 = -405.068357627 -405.068357673 -405.068357673 Force two-norm initial, final = 0.00232522 3.28328e-06 Force max component initial, final = 0.00145307 2.00922e-06 Final line search alpha, max atom move = 1 2.00922e-06 Iterations, force evaluations = 385 770 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5085 | 7.5085 | 7.5085 | 0.0 | 91.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1509 | 0.1509 | 0.1509 | 0.0 | 1.85 Output | 0.00019193 | 0.00019193 | 0.00019193 | 0.0 | 0.00 Modify | 0.021323 | 0.021323 | 0.021323 | 0.0 | 0.26 Other | | 0.4867 | | | 5.96 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8073 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8073 -405.06827 -405.06827 0.3037603 -0.16883398 0.35590288 0.72421199 -405.06827 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: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 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 : 8073 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8073 -405.06827 -405.06827 0.3037603 -0.16883398 0.35590288 0.72421199 -405.06827 0 8100 -405.06827 -405.06827 0.034101522 0.044950326 -0.26294734 0.32030158 -405.06827 0 8200 -405.06827 -405.06827 0.00069557081 -0.0053813599 0.1703462 -0.16287813 -405.06827 0 8300 -405.06827 -405.06827 0.0038914711 -0.01032073 0.069025731 -0.047030588 -405.06827 0 8400 -405.06827 -405.06827 0.0007449461 -0.026399594 0.0086012403 0.020033192 -405.06827 0 8500 -405.06827 -405.06827 2.316974e-06 2.8290424e-06 9.5755793e-07 3.1643217e-06 -405.06827 0 8600 -405.06827 -405.06827 3.2322496e-08 1.5825121e-07 1.1762156e-07 -1.7890529e-07 -405.06827 0 8623 -405.06827 -405.06827 -2.4862919e-08 -2.2199635e-08 -2.6936622e-08 -2.54525e-08 -405.06827 0 Loop time of 11.6891 on 1 procs for 550 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 = -405.06827136 -405.068271399 -405.068271399 Force two-norm initial, final = 0.00122629 4.01882e-11 Force max component initial, final = 0.000618296 2.29971e-11 Final line search alpha, max atom move = 1 2.29971e-11 Iterations, force evaluations = 550 1100 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.559 | 10.559 | 10.559 | 0.0 | 90.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29753 | 0.29753 | 0.29753 | 0.0 | 2.55 Output | 0.00029588 | 0.00029588 | 0.00029588 | 0.0 | 0.00 Modify | 0.021854 | 0.021854 | 0.021854 | 0.0 | 0.19 Other | | 0.8101 | | | 6.93 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8623 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8623 -405.0683 -405.0683 0.090895004 0.95933986 -0.40665673 -0.27999813 -405.0683 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: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 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 : 8623 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8623 -405.0683 -405.0683 0.090895004 0.95933986 -0.40665673 -0.27999813 -405.0683 0 8700 -405.0683 -405.0683 0.1947166 0.053355049 0.25624717 0.27454758 -405.0683 0 8800 -405.0683 -405.0683 -3.9444464e-05 -0.0098827283 0.0093678919 0.00039650296 -405.0683 0 8900 -405.0683 -405.0683 -2.2377755e-06 -7.6615814e-07 5.5414323e-06 -1.1488601e-05 -405.0683 0 9000 -405.0683 -405.0683 1.3659751e-07 1.4211632e-06 -8.6610084e-08 -9.2476063e-07 -405.0683 0 9100 -405.0683 -405.0683 3.152716e-08 3.6556959e-08 3.8733985e-08 1.9290535e-08 -405.0683 0 9200 -405.0683 -405.0683 7.9009188e-09 1.9619146e-08 9.8919221e-09 -5.8083117e-09 -405.0683 0 9252 -405.0683 -405.0683 -6.3151575e-10 -1.5320138e-09 -1.0037688e-09 6.412353e-10 -405.0683 0 Loop time of 13.4266 on 1 procs for 629 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 = -405.068298675 -405.068298713 -405.068298713 Force two-norm initial, final = 0.00136397 2.35188e-12 Force max component initial, final = 0.000819036 1.30796e-12 Final line search alpha, max atom move = 1 1.30796e-12 Iterations, force evaluations = 629 1258 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.262 | 12.262 | 12.262 | 0.0 | 91.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35238 | 0.35238 | 0.35238 | 0.0 | 2.62 Output | 0.00030303 | 0.00030303 | 0.00030303 | 0.0 | 0.00 Modify | 0.0016108 | 0.0016108 | 0.0016108 | 0.0 | 0.01 Other | | 0.8103 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9252 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9252 -405.06827 -405.06827 -0.018826823 -0.62124134 0.2987823 0.26597857 -405.06827 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: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 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 : 9252 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9252 -405.06827 -405.06827 -0.018826823 -0.62124134 0.2987823 0.26597857 -405.06827 0 9300 -405.06827 -405.06827 -0.026517187 0.050733143 -0.088618275 -0.041666429 -405.06827 0 9400 -405.06827 -405.06827 -0.010525612 0.035306192 -0.0086018964 -0.058281133 -405.06827 0 9500 -405.06827 -405.06827 -0.0082964901 -0.033326945 0.017176127 -0.0087386525 -405.06827 0 9600 -405.06827 -405.06827 -0.00096814872 -0.0046492355 -0.0017583353 0.0035031247 -405.06827 0 9700 -405.06827 -405.06827 7.0909072e-07 8.7149794e-07 5.4260967e-07 7.1316456e-07 -405.06827 0 9800 -405.06827 -405.06827 9.975348e-08 1.4478089e-07 3.0001408e-08 1.2447814e-07 -405.06827 0 9863 -405.06827 -405.06827 6.126954e-09 -1.0497026e-08 3.2161105e-09 2.5661778e-08 -405.06827 0 Loop time of 12.9811 on 1 procs for 611 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 = -405.068270849 -405.068270858 -405.068270858 Force two-norm initial, final = 0.000810984 2.64782e-11 Force max component initial, final = 0.000530385 2.19087e-11 Final line search alpha, max atom move = 1 2.19087e-11 Iterations, force evaluations = 611 1222 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.041 | 12.041 | 12.041 | 0.0 | 92.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32636 | 0.32636 | 0.32636 | 0.0 | 2.51 Output | 0.00029206 | 0.00029206 | 0.00029206 | 0.0 | 0.00 Modify | 0.0015023 | 0.0015023 | 0.0015023 | 0.0 | 0.01 Other | | 0.6116 | | | 4.71 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9863 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9863 -405.06827 -405.06827 -0.071975943 -0.33861544 0.10824998 0.014437628 -405.06827 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: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 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 : 9863 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9863 -405.06827 -405.06827 -0.071975943 -0.33861544 0.10824998 0.014437628 -405.06827 0 9900 -405.06827 -405.06827 -0.037888287 -0.1838229 0.082055637 -0.011897592 -405.06827 0 10000 -405.06827 -405.06827 0.037398166 0.032551448 0.047512213 0.032130837 -405.06827 0 10100 -405.06827 -405.06827 -0.00011476994 0.00054815767 -1.7110005e-05 -0.00087535749 -405.06827 0 10168 -405.06827 -405.06827 0.00019872683 0.00016615081 0.00034165629 8.8373379e-05 -405.06827 0 Loop time of 6.46457 on 1 procs for 305 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 = -405.068271389 -405.068271399 -405.068271399 Force two-norm initial, final = 0.000584067 4.86632e-07 Force max component initial, final = 0.000289093 2.91689e-07 Final line search alpha, max atom move = 1 2.91689e-07 Iterations, force evaluations = 305 610 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.973 | 5.973 | 5.973 | 0.0 | 92.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087384 | 0.087384 | 0.087384 | 0.0 | 1.35 Output | 0.00014687 | 0.00014687 | 0.00014687 | 0.0 | 0.00 Modify | 0.00075436 | 0.00075436 | 0.00075436 | 0.0 | 0.01 Other | | 0.4032 | | | 6.24 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10168 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10168 -405.06827 -405.06827 0.042842209 0.13408127 -0.02992052 0.024365878 -405.06827 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: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 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 : 10168 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10168 -405.06827 -405.06827 0.042842209 0.13408127 -0.02992052 0.024365878 -405.06827 0 10200 -405.06827 -405.06827 0.0074207067 0.019447534 -0.005777438 0.0085920241 -405.06827 0 10300 -405.06827 -405.06827 0.0022747262 0.0029999484 0.0027566438 0.0010675863 -405.06827 0 10353 -405.06827 -405.06827 -8.3856952e-06 0.0001180492 -0.00013108673 -1.2119546e-05 -405.06827 0 Loop time of 3.91696 on 1 procs for 185 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 = -405.068267577 -405.068267579 -405.068267579 Force two-norm initial, final = 0.000275896 1.52066e-07 Force max component initial, final = 0.000114472 1.11915e-07 Final line search alpha, max atom move = 1 1.11915e-07 Iterations, force evaluations = 185 370 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6427 | 3.6427 | 3.6427 | 0.0 | 93.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075281 | 0.075281 | 0.075281 | 0.0 | 1.92 Output | 9.7036e-05 | 9.7036e-05 | 9.7036e-05 | 0.0 | 0.00 Modify | 0.0004437 | 0.0004437 | 0.0004437 | 0.0 | 0.01 Other | | 0.1984 | | | 5.07 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10353 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10353 -405.06827 -405.06827 0.029346818 0.20469127 -0.078026479 -0.038624338 -405.06827 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: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 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 : 10353 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10353 -405.06827 -405.06827 0.029346818 0.20469127 -0.078026479 -0.038624338 -405.06827 0 10400 -405.06827 -405.06827 -0.0011894953 -0.072424853 -0.010929091 0.079785457 -405.06827 0 10500 -405.06827 -405.06827 -0.0056283749 -0.0037750835 -0.0027197373 -0.010390304 -405.06827 0 10600 -405.06827 -405.06827 -6.0573362e-07 9.4101256e-05 -0.00015515101 5.9232553e-05 -405.06827 0 10700 -405.06827 -405.06827 -2.7909166e-07 -4.2535937e-07 5.2606409e-08 -4.6452203e-07 -405.06827 0 10800 -405.06827 -405.06827 1.7453378e-09 1.0280871e-08 8.6726179e-09 -1.3717475e-08 -405.06827 0 10848 -405.06827 -405.06827 -5.752266e-10 2.9222482e-10 -4.7549149e-09 2.7370103e-09 -405.06827 0 Loop time of 10.5238 on 1 procs for 495 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 = -405.068270856 -405.068270858 -405.068270858 Force two-norm initial, final = 0.00031419 7.20473e-12 Force max component initial, final = 0.000174755 4.05951e-12 Final line search alpha, max atom move = 1 4.05951e-12 Iterations, force evaluations = 495 990 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5749 | 9.5749 | 9.5749 | 0.0 | 90.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23992 | 0.23992 | 0.23992 | 0.0 | 2.28 Output | 0.00025415 | 0.00025415 | 0.00025415 | 0.0 | 0.00 Modify | 0.0013013 | 0.0013013 | 0.0013013 | 0.0 | 0.01 Other | | 0.7074 | | | 6.72 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10848 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10848 -405.06827 -405.06827 -0.013013759 -0.11113478 0.044913451 0.027180054 -405.06827 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: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 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 : 10848 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10848 -405.06827 -405.06827 -0.013013759 -0.11113478 0.044913451 0.027180054 -405.06827 0 10900 -405.06827 -405.06827 -0.0031550991 0.0024795893 -0.0051916558 -0.0067532307 -405.06827 0 10965 -405.06827 -405.06827 0.00098880838 0.0014744387 -0.0018559216 0.0033479081 -405.06827 0 Loop time of 2.48273 on 1 procs for 117 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 = -405.068268331 -405.068268331 -405.068268331 Force two-norm initial, final = 0.000163538 7.84916e-06 Force max component initial, final = 9.48813e-05 2.85828e-06 Final line search alpha, max atom move = 1 2.85828e-06 Iterations, force evaluations = 117 234 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2069 | 2.2069 | 2.2069 | 0.0 | 88.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07238 | 0.07238 | 0.07238 | 0.0 | 2.92 Output | 0.020806 | 0.020806 | 0.020806 | 0.0 | 0.84 Modify | 0.00029254 | 0.00029254 | 0.00029254 | 0.0 | 0.01 Other | | 0.1823 | | | 7.34 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10965 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10965 -405.06827 -405.06827 -0.015346905 -0.091996094 0.031149341 0.014806037 -405.06827 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: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 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 : 10965 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10965 -405.06827 -405.06827 -0.015346905 -0.091996094 0.031149341 0.014806037 -405.06827 0 11000 -405.06827 -405.06827 0.0014234763 -0.0017043679 0.011063685 -0.0050888885 -405.06827 0 11100 -405.06827 -405.06827 0.0075500594 0.0076770846 0.0059491219 0.0090239716 -405.06827 0 11200 -405.06827 -405.06827 -7.9461128e-06 -0.00028235382 -0.00018348145 0.00044199693 -405.06827 0 11300 -405.06827 -405.06827 -1.3568292e-05 -1.5486342e-05 -1.3984271e-05 -1.1234263e-05 -405.06827 0 11387 -405.06827 -405.06827 3.5971922e-09 -1.1929446e-08 4.0679718e-08 -1.7958696e-08 -405.06827 0 Loop time of 8.95328 on 1 procs for 422 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 = -405.068267578 -405.068267579 -405.068267579 Force two-norm initial, final = 0.000151182 6.82009e-11 Force max component initial, final = 7.85416e-05 3.47303e-11 Final line search alpha, max atom move = 1 3.47303e-11 Iterations, force evaluations = 422 844 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1983 | 8.1983 | 8.1983 | 0.0 | 91.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1828 | 0.1828 | 0.1828 | 0.0 | 2.04 Output | 0.00019908 | 0.00019908 | 0.00019908 | 0.0 | 0.00 Modify | 0.0010393 | 0.0010393 | 0.0010393 | 0.0 | 0.01 Other | | 0.5709 | | | 6.38 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11387 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11387 -405.06827 -405.06827 -0.019657813 -0.075805783 0.021096843 -0.0042644983 -405.06827 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: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 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 : 11387 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11387 -405.06827 -405.06827 -0.019657813 -0.075805783 0.021096843 -0.0042644983 -405.06827 0 11400 -405.06827 -405.06827 -0.015664401 -0.012237424 -0.012599178 -0.022156602 -405.06827 0 11500 -405.06827 -405.06827 9.0837505e-05 -0.0015786923 0.0012265057 0.00062469911 -405.06827 0 11600 -405.06827 -405.06827 1.3113845e-05 1.7800918e-05 1.0192127e-05 1.1348488e-05 -405.06827 0 11621 -405.06827 -405.06827 -5.6958368e-06 -6.1024463e-06 -5.8069082e-06 -5.1781558e-06 -405.06827 0 Loop time of 4.98457 on 1 procs for 234 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 = -405.068268601 -405.068268601 -405.068268601 Force two-norm initial, final = 0.000141565 1.04284e-08 Force max component initial, final = 6.47192e-05 5.20996e-09 Final line search alpha, max atom move = 1 5.20996e-09 Iterations, force evaluations = 234 468 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4991 | 4.4991 | 4.4991 | 0.0 | 90.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19674 | 0.19674 | 0.19674 | 0.0 | 3.95 Output | 0.000144 | 0.000144 | 0.000144 | 0.0 | 0.00 Modify | 0.00059366 | 0.00059366 | 0.00059366 | 0.0 | 0.01 Other | | 0.288 | | | 5.78 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11621 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11621 -405.06827 -405.06827 0.010239188 0.035684738 -0.0090627815 0.0040956092 -405.06827 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: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 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 : 11621 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11621 -405.06827 -405.06827 0.010239188 0.035684738 -0.0090627815 0.0040956092 -405.06827 0 11700 -405.06827 -405.06827 -0.0002543094 0.00042122332 -0.0013484566 0.00016430512 -405.06827 0 11800 -405.06827 -405.06827 -5.1085076e-07 9.5398537e-07 -1.718273e-06 -7.6826461e-07 -405.06827 0 11809 -405.06827 -405.06827 4.9956463e-08 2.986646e-08 3.3799556e-08 8.6203373e-08 -405.06827 0 Loop time of 3.98355 on 1 procs for 188 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 = -405.068267868 -405.068267868 -405.068267868 Force two-norm initial, final = 6.98214e-05 9.96024e-11 Force max component initial, final = 3.04658e-05 7.35961e-11 Final line search alpha, max atom move = 1 7.35961e-11 Iterations, force evaluations = 188 376 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6439 | 3.6439 | 3.6439 | 0.0 | 91.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17201 | 0.17201 | 0.17201 | 0.0 | 4.32 Output | 0.00010824 | 0.00010824 | 0.00010824 | 0.0 | 0.00 Modify | 0.0005157 | 0.0005157 | 0.0005157 | 0.0 | 0.01 Other | | 0.1671 | | | 4.19 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11809 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11809 -405.06827 -405.06827 0.0094144037 0.040107047 -0.012034037 0.000170201 -405.06827 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: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 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 : 11809 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11809 -405.06827 -405.06827 0.0094144037 0.040107047 -0.012034037 0.000170201 -405.06827 0 11900 -405.06827 -405.06827 -1.9415581e-05 -0.00027865916 0.00017939009 4.1022335e-05 -405.06827 0 11971 -405.06827 -405.06827 1.0817321e-07 2.7998072e-07 2.7095722e-07 -2.2641831e-07 -405.06827 0 Loop time of 3.46854 on 1 procs for 162 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 = -405.068267579 -405.068267579 -405.068267579 Force two-norm initial, final = 7.18419e-05 1.43956e-09 Force max component initial, final = 3.42414e-05 3.03317e-10 Final line search alpha, max atom move = 1 3.03317e-10 Iterations, force evaluations = 162 324 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0899 | 3.0899 | 3.0899 | 0.0 | 89.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075449 | 0.075449 | 0.075449 | 0.0 | 2.18 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.00037003 | 0.00037003 | 0.00037003 | 0.0 | 0.01 Other | | 0.3027 | | | 8.73 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11971 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11971 -405.06827 -405.06827 0.0085839417 0.044523445 -0.015010884 -0.0037607358 -405.06827 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: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 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 : 11971 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11971 -405.06827 -405.06827 0.0085839417 0.044523445 -0.015010884 -0.0037607358 -405.06827 0 12000 -405.06827 -405.06827 -0.0040833625 -0.0037194296 -0.0041597494 -0.0043709084 -405.06827 0 12100 -405.06827 -405.06827 -1.1009597e-06 -5.1493114e-05 -7.884343e-06 5.6074578e-05 -405.06827 0 12200 -405.06827 -405.06827 1.7747768e-07 2.3009858e-07 1.5446101e-07 1.4787345e-07 -405.06827 0 12300 -405.06827 -405.06827 -8.1184243e-11 -2.7225572e-09 -3.4429667e-09 5.9219711e-09 -405.06827 0 12381 -405.06827 -405.06827 6.7011761e-09 2.6995129e-09 3.3485764e-09 1.4055439e-08 -405.06827 0 Loop time of 8.16358 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 = -405.068267733 -405.068267733 -405.068267733 Force two-norm initial, final = 7.42551e-05 1.27151e-11 Force max component initial, final = 3.80119e-05 1.19998e-11 Final line search alpha, max atom move = 1 1.19998e-11 Iterations, force evaluations = 410 820 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4593 | 7.4593 | 7.4593 | 0.0 | 91.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15705 | 0.15705 | 0.15705 | 0.0 | 1.92 Output | 0.00020099 | 0.00020099 | 0.00020099 | 0.0 | 0.00 Modify | 0.0010505 | 0.0010505 | 0.0010505 | 0.0 | 0.01 Other | | 0.546 | | | 6.69 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12381 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12381 -405.06827 -405.06827 -0.0041879178 -0.022814591 0.0078784388 0.0023723987 -405.06827 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: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 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 : 12381 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12381 -405.06827 -405.06827 -0.0041879178 -0.022814591 0.0078784388 0.0023723987 -405.06827 0 12400 -405.06827 -405.06827 0.0019100103 0.0048162856 -0.0020337747 0.0029475199 -405.06827 0 12434 -405.06827 -405.06827 -6.974791e-06 -0.0002261173 2.9410655e-05 0.00017578227 -405.06827 0 Loop time of 1.06297 on 1 procs for 53 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 = -405.068267601 -405.068267601 -405.068267601 Force two-norm initial, final = 3.74584e-05 1.48156e-06 Force max component initial, final = 1.94779e-05 3.36958e-07 Final line search alpha, max atom move = 1 3.36958e-07 Iterations, force evaluations = 53 106 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96457 | 0.96457 | 0.96457 | 0.0 | 90.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045361 | 0.045361 | 0.045361 | 0.0 | 4.27 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.01 Modify | 0.00013518 | 0.00013518 | 0.00013518 | 0.0 | 0.01 Other | | 0.05284 | | | 4.97 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12434 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12434 -405.06827 -405.06827 -0.0044025263 -0.021936685 0.0071635817 0.001565524 -405.06827 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: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 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 : 12434 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12434 -405.06827 -405.06827 -0.0044025263 -0.021936685 0.0071635817 0.001565524 -405.06827 0 12500 -405.06827 -405.06827 0.00062256827 0.0005752021 0.00055865521 0.0007338475 -405.06827 0 12600 -405.06827 -405.06827 1.7501684e-09 3.0746905e-08 -4.478987e-08 1.929347e-08 -405.06827 0 12700 -405.06827 -405.06827 -2.0057375e-08 -2.8080922e-08 -2.0383556e-08 -1.1707646e-08 -405.06827 0 12752 -405.06827 -405.06827 8.0657831e-09 9.9102699e-09 5.5368433e-09 8.7502362e-09 -405.06827 0 Loop time of 6.32091 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 = -405.068267579 -405.068267579 -405.068267579 Force two-norm initial, final = 3.70418e-05 1.56878e-11 Force max component initial, final = 1.87284e-05 8.46089e-12 Final line search alpha, max atom move = 1 8.46089e-12 Iterations, force evaluations = 318 636 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.797 | 5.797 | 5.797 | 0.0 | 91.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14097 | 0.14097 | 0.14097 | 0.0 | 2.23 Output | 0.00015783 | 0.00015783 | 0.00015783 | 0.0 | 0.00 Modify | 0.00076652 | 0.00076652 | 0.00076652 | 0.0 | 0.01 Other | | 0.382 | | | 6.04 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12752 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12752 -405.06827 -405.06827 -0.0046031751 -0.02060651 0.006389898 0.00040708635 -405.06827 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: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 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 : 12752 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12752 -405.06827 -405.06827 -0.0046031751 -0.02060651 0.006389898 0.00040708635 -405.06827 0 12800 -405.06827 -405.06827 -1.4578236e-05 -0.00017535078 0.0003269728 -0.00019535673 -405.06827 0 12900 -405.06827 -405.06827 -4.6080161e-08 -1.1733231e-08 -3.8041263e-08 -8.8465988e-08 -405.06827 0 13000 -405.06827 -405.06827 -9.074568e-09 -3.1122734e-08 8.6830071e-09 -4.7839774e-09 -405.06827 0 13093 -405.06827 -405.06827 1.7072409e-09 1.1562678e-09 9.6490082e-10 3.0005541e-09 -405.06827 0 Loop time of 6.75566 on 1 procs for 341 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.068267668 -405.068267668 -405.068267668 Force two-norm initial, final = 3.62055e-05 3.52903e-12 Force max component initial, final = 1.75928e-05 2.56172e-12 Final line search alpha, max atom move = 1 2.56172e-12 Iterations, force evaluations = 341 682 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1405 | 6.1405 | 6.1405 | 0.0 | 90.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16718 | 0.16718 | 0.16718 | 0.0 | 2.47 Output | 0.00018215 | 0.00018215 | 0.00018215 | 0.0 | 0.00 Modify | 0.021144 | 0.021144 | 0.021144 | 0.0 | 0.31 Other | | 0.4267 | | | 6.32 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13093 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13093 -405.06827 -405.06827 0.0023275916 0.010165008 -0.0031017312 -8.050226e-05 -405.06827 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: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 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 : 13093 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13093 -405.06827 -405.06827 0.0023275916 0.010165008 -0.0031017312 -8.050226e-05 -405.06827 0 13100 -405.06827 -405.06827 -0.0018536919 0.013141216 -0.0078373267 -0.010864965 -405.06827 0 13200 -405.06827 -405.06827 -1.7720385e-07 -1.7040344e-07 -2.0585455e-07 -1.5535356e-07 -405.06827 0 13249 -405.06827 -405.06827 -1.5241551e-08 2.6437812e-07 -3.2574825e-07 1.5645477e-08 -405.06827 0 Loop time of 3.12228 on 1 procs for 156 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.06826761 -405.06826761 -405.06826761 Force two-norm initial, final = 1.80308e-05 3.63854e-10 Force max component initial, final = 8.67837e-06 2.78107e-10 Final line search alpha, max atom move = 1 2.78107e-10 Iterations, force evaluations = 156 312 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8003 | 2.8003 | 2.8003 | 0.0 | 89.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054015 | 0.054015 | 0.054015 | 0.0 | 1.73 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.00 Modify | 0.00042343 | 0.00042343 | 0.00042343 | 0.0 | 0.01 Other | | 0.2674 | | | 8.57 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13249 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13249 -405.06827 -405.06827 0.002275667 0.010441281 -0.003288126 -0.00032615452 -405.06827 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: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 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 : 13249 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13249 -405.06827 -405.06827 0.002275667 0.010441281 -0.003288126 -0.00032615452 -405.06827 0 13269 -405.06827 -405.06827 0.00089872672 -0.00014036122 0.0021746792 0.00066186219 -405.06827 0 Loop time of 0.399428 on 1 procs for 20 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 = -405.068267579 -405.068267579 -405.068267579 Force two-norm initial, final = 1.8176e-05 2.30729e-06 Force max component initial, final = 8.91424e-06 1.85663e-06 Final line search alpha, max atom move = 1 1.85663e-06 Iterations, force evaluations = 20 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37266 | 0.37266 | 0.37266 | 0.0 | 93.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0016816 | 0.0016816 | 0.0016816 | 0.0 | 0.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.01 Other | | 0.02504 | | | 6.27 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13269 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13269 -405.06827 -405.06827 0.0031225041 0.010576651 -0.0012991778 9.0039477e-05 -405.06827 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: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 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 : 13269 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13269 -405.06827 -405.06827 0.0031225041 0.010576651 -0.0012991778 9.0039477e-05 -405.06827 0 13300 -405.06827 -405.06827 -2.0757244e-05 0.00029194148 0.00017923331 -0.00053344653 -405.06827 0 13392 -405.06827 -405.06827 6.8207281e-08 2.9395689e-08 1.9603198e-07 -2.0805827e-08 -405.06827 0 Loop time of 2.4292 on 1 procs for 123 steps with 116 atoms 100.1% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.068267576 -405.068267576 -405.068267576 Force two-norm initial, final = 1.80914e-05 2.59346e-09 Force max component initial, final = 9.02981e-06 6.42138e-10 Final line search alpha, max atom move = 1 6.42138e-10 Iterations, force evaluations = 123 246 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2278 | 2.2278 | 2.2278 | 0.0 | 91.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063399 | 0.063399 | 0.063399 | 0.0 | 2.61 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.0002718 | 0.0002718 | 0.0002718 | 0.0 | 0.01 Other | | 0.1377 | | | 5.67 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13392 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13392 -405.06827 -405.06827 0.0021719355 0.010993065 -0.0036597398 -0.00081751867 -405.06827 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: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 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 : 13392 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13392 -405.06827 -405.06827 0.0021719355 0.010993065 -0.0036597398 -0.00081751867 -405.06827 0 13400 -405.06827 -405.06827 0.00031308259 0.0039430775 -0.013473367 0.010469538 -405.06827 0 13500 -405.06827 -405.06827 -1.7153325e-07 1.4290557e-06 5.6601578e-07 -2.5096712e-06 -405.06827 0 13600 -405.06827 -405.06827 1.203476e-08 1.6389711e-08 7.1786644e-09 1.2535903e-08 -405.06827 0 13618 -405.06827 -405.06827 5.4734887e-09 -9.7155139e-09 6.9790701e-09 1.915691e-08 -405.06827 0 Loop time of 4.69111 on 1 procs for 226 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 = -405.068267601 -405.068267601 -405.068267601 Force two-norm initial, final = 1.84837e-05 2.20305e-11 Force max component initial, final = 9.38533e-06 1.63552e-11 Final line search alpha, max atom move = 1 1.63552e-11 Iterations, force evaluations = 226 452 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2083 | 4.2083 | 4.2083 | 0.0 | 89.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13727 | 0.13727 | 0.13727 | 0.0 | 2.93 Output | 0.00015092 | 0.00015092 | 0.00015092 | 0.0 | 0.00 Modify | 0.0005455 | 0.0005455 | 0.0005455 | 0.0 | 0.01 Other | | 0.3448 | | | 7.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13618 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13618 -405.06827 -405.06827 -0.0010794288 -0.0055310908 0.0018532781 0.00043952615 -405.06827 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: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 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 : 13618 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13618 -405.06827 -405.06827 -0.0010794288 -0.0055310908 0.0018532781 0.00043952615 -405.06827 0 13690 -405.06827 -405.06827 -3.8627826e-06 -1.9137657e-06 -5.2443232e-06 -4.430259e-06 -405.06827 0 Loop time of 1.46518 on 1 procs for 72 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 = -405.068267585 -405.068267585 -405.068267585 Force two-norm initial, final = 9.26181e-06 4.28315e-08 Force max component initial, final = 4.72217e-06 1.24597e-08 Final line search alpha, max atom move = 0.5 6.22984e-09 Iterations, force evaluations = 72 144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3605 | 1.3605 | 1.3605 | 0.0 | 92.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067451 | 0.067451 | 0.067451 | 0.0 | 4.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00018835 | 0.00018835 | 0.00018835 | 0.0 | 0.01 Other | | 0.03706 | | | 2.53 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13690 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13690 -405.06827 -405.06827 -0.0010962737 -0.0054639926 0.0018015102 0.00037366135 -405.06827 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: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 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 : 13690 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13690 -405.06827 -405.06827 -0.0010962737 -0.0054639926 0.0018015102 0.00037366135 -405.06827 0 13700 -405.06827 -405.06827 -0.00087309428 -0.00095416484 -0.00087954087 -0.00078557711 -405.06827 0 13800 -405.06827 -405.06827 -3.5247821e-07 -2.9508819e-07 -3.604389e-07 -4.0190753e-07 -405.06827 0 13900 -405.06827 -405.06827 5.0331245e-09 3.9567376e-09 8.693837e-09 2.4487987e-09 -405.06827 0 13989 -405.06827 -405.06827 5.5322524e-09 2.8166884e-09 1.0879341e-08 2.9007283e-09 -405.06827 0 Loop time of 5.99405 on 1 procs for 299 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.068267576 -405.068267576 -405.068267576 Force two-norm initial, final = 9.22135e-06 1.09482e-11 Force max component initial, final = 4.66488e-06 9.28823e-12 Final line search alpha, max atom move = 1 9.28823e-12 Iterations, force evaluations = 299 598 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.504 | 5.504 | 5.504 | 0.0 | 91.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18474 | 0.18474 | 0.18474 | 0.0 | 3.08 Output | 0.00014281 | 0.00014281 | 0.00014281 | 0.0 | 0.00 Modify | 0.00068259 | 0.00068259 | 0.00068259 | 0.0 | 0.01 Other | | 0.3045 | | | 5.08 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13989 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13989 -405.06827 -405.06827 -0.0011053823 -0.0053930736 0.0017602485 0.00031667833 -405.06827 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: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 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 : 13989 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13989 -405.06827 -405.06827 -0.0011053823 -0.0053930736 0.0017602485 0.00031667833 -405.06827 0 14000 -405.06827 -405.06827 0.00055185477 0.00053953619 0.00055975414 0.00055627397 -405.06827 0 14100 -405.06827 -405.06827 -1.6553886e-06 -1.4593441e-06 -1.298583e-06 -2.2082388e-06 -405.06827 0 14160 -405.06827 -405.06827 1.3456811e-08 2.3724504e-08 5.8312404e-09 1.081469e-08 -405.06827 0 Loop time of 3.45069 on 1 procs for 171 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.068267574 -405.068267574 -405.068267574 Force two-norm initial, final = 9.18274e-06 3.17466e-11 Force max component initial, final = 4.60433e-06 2.02548e-11 Final line search alpha, max atom move = 1 2.02548e-11 Iterations, force evaluations = 171 342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.184 | 3.184 | 3.184 | 0.0 | 92.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035106 | 0.035106 | 0.035106 | 0.0 | 1.02 Output | 0.00012803 | 0.00012803 | 0.00012803 | 0.0 | 0.00 Modify | 0.00042701 | 0.00042701 | 0.00042701 | 0.0 | 0.01 Other | | 0.2311 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7430 ave 7430 max 7430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43402 ave 43402 max 43402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43402 Ave neighs/atom = 374.155 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:05:17 LAMMPS (11 Aug 2017) Lattice spacing in x,y,z = 3.61315 3.61315 3.61315 Created orthogonal box = (0 0 0) to (4.42518 2.55488 120.991) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.90025 5.10976 6.25816 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 = 10.4596 ghost atom cutoff = 10.4596 binsize = 5.22982, bins = 1 1 24 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: half, newton off pair build: half/bin/newtoff stencil: half/bin/3d/newtoff bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.443 | 4.443 | 4.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 0 -403.8275 -403.8275 2792.7062 -2812.3353 -2812.3353 14002.789 -403.8275 0 100 -404.45115 -404.45115 332.30669 284.20165 411.47853 301.2399 -404.45115 0 200 -404.45805 -404.45805 8.4166908 33.505811 125.08139 -133.33713 -404.45805 0 300 -405.00669 -405.00669 622.48995 1357.0947 85.454884 424.92025 -405.00669 0 400 -405.2364 -405.2364 -495.30199 -310.1933 -1283.4059 107.69325 -405.2364 0 500 -405.3073 -405.3073 -704.08498 -1287.67 -140.89391 -683.69105 -405.3073 0 600 -405.33811 -405.33811 -280.66847 117.81416 -603.86316 -355.9564 -405.33811 0 700 -405.34839 -405.34839 -98.533579 25.399306 -241.60368 -79.396367 -405.34839 0 800 -405.35433 -405.35433 163.24984 319.56946 -322.03881 492.21888 -405.35433 0 900 -405.35814 -405.35814 15.315148 -2.5633783 26.993199 21.515625 -405.35814 0 1000 -405.35984 -405.35984 15.454608 10.069093 10.565573 25.729157 -405.35984 0 1100 -405.36202 -405.36202 24.209478 114.95468 35.552135 -77.878376 -405.36202 0 1200 -405.36297 -405.36297 20.963166 6.4460271 24.457388 31.986082 -405.36297 0 1300 -405.36474 -405.36474 -7.4042044 20.815574 -62.089317 19.06113 -405.36474 0 1400 -405.36582 -405.36582 36.149213 31.645431 124.86053 -48.058318 -405.36582 0 1500 -405.36678 -405.36678 40.903903 -1.3494789 103.32439 20.736798 -405.36678 0 1600 -405.36697 -405.36697 9.6546394 2.8269513 17.839893 8.2970743 -405.36697 0 1700 -405.36735 -405.36735 4.6991861 -7.2574447 10.973805 10.381198 -405.36735 0 1800 -405.36778 -405.36778 -1.4843521 10.010372 -1.5144569 -12.948972 -405.36778 0 1900 -405.36782 -405.36782 -7.4169631 14.924466 -1.6695323 -35.505823 -405.36782 0 2000 -405.36788 -405.36788 -6.6800595 0.51178361 -11.253627 -9.2983352 -405.36788 0 2100 -405.36792 -405.36792 -0.40163634 -1.9881389 -4.7710775 5.5543074 -405.36792 0 2200 -405.36795 -405.36795 -8.0075631 -1.8851226 -7.5373571 -14.60021 -405.36795 0 2300 -405.36796 -405.36796 -12.01905 -9.2252092 -29.45991 2.627971 -405.36796 0 2400 -405.368 -405.368 14.902437 9.3548577 6.1157798 29.236673 -405.368 0 2500 -405.36802 -405.36802 -0.17484962 8.9010361 -8.7286137 -0.69697122 -405.36802 0 2600 -405.36802 -405.36802 3.6551181 1.851697 6.93021 2.1834472 -405.36802 0 2700 -405.36803 -405.36803 -3.2063689 -8.2989666 -3.2364109 1.9162708 -405.36803 0 2800 -405.36803 -405.36803 3.494303 3.0820476 3.2996159 4.1012454 -405.36803 0 2900 -405.36803 -405.36803 0.42719521 3.371677 -0.43104373 -1.6590476 -405.36803 0 3000 -405.36803 -405.36803 0.59415321 1.7724313 0.15615382 -0.14612545 -405.36803 0 3100 -405.36803 -405.36803 2.4522878 3.9992213 1.6934141 1.6642279 -405.36803 0 3200 -405.36803 -405.36803 -1.5199152 -2.6134769 -2.9958698 1.049601 -405.36803 0 3300 -405.36803 -405.36803 -0.0036033052 0.49502029 -0.48783205 -0.017998155 -405.36803 0 3342 -405.36803 -405.36803 0.52756836 0.46323797 0.27755516 0.84191196 -405.36803 0 Loop time of 80.3846 on 1 procs for 3342 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.827496266 -405.368033511 -405.368033511 Force two-norm initial, final = 13.6884 0.000930982 Force max component initial, final = 11.9553 0.000718797 Final line search alpha, max atom move = 1 0.000718797 Iterations, force evaluations = 3342 6684 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.713 | 58.713 | 58.713 | 0.0 | 73.04 Neigh | 14.053 | 14.053 | 14.053 | 0.0 | 17.48 Comm | 2.7098 | 2.7098 | 2.7098 | 0.0 | 3.37 Output | 0.0016279 | 0.0016279 | 0.0016279 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.907 | | | 6.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7454 ave 7454 max 7454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43268 ave 43268 max 43268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43268 Ave neighs/atom = 373 Neighbor list builds = 1621 Dangerous builds = 923 Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... Displacing atoms ... 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 : 3342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 3342 -403.8028 -403.8028 2464.7135 2587.9526 -8881.3021 13687.49 -403.8028 0 3400 -404.99882 -404.99882 -482.72532 -453.74313 -28.118968 -966.31386 -404.99882 0 3500 -405.27947 -405.27947 -894.05777 492.30799 -3019.1858 -155.29546 -405.27947 0 3600 -405.34363 -405.34363 -263.76001 -247.61295 -373.37799 -170.28908 -405.34363 0 3700 -405.35074 -405.35074 -148.06819 -375.67166 -177.03555 108.50263 -405.35074 0 3800 -405.35224 -405.35224 2.4859849 28.554072 2.1786361 -23.274753 -405.35224 0 3900 -405.3531 -405.3531 31.692422 81.091971 -6.9234015 20.908697 -405.3531 0 4000 -405.35328 -405.35328 -3.3640729 -4.3267044 -14.004929 8.2394149 -405.35328 0 4100 -405.35425 -405.35425 -0.77861269 1.0255571 -21.526466 18.165071 -405.35425 0 4200 -405.35458 -405.35458 -4.3392202 2.641044 -29.851125 14.19242 -405.35458 0 4300 -405.35465 -405.35465 4.6254173 40.819844 -47.214645 20.271053 -405.35465 0 4400 -405.35482 -405.35482 2.2745104 1.2171313 1.6077215 3.9986783 -405.35482 0 4500 -405.35485 -405.35485 -8.1802965 -8.9191786 2.7166934 -18.338404 -405.35485 0 4600 -405.35486 -405.35486 7.0318702 -9.0039988 18.099117 12.000492 -405.35486 0 4700 -405.35487 -405.35487 3.8364874 10.126343 -0.44920147 1.8323207 -405.35487 0 4800 -405.35488 -405.35488 1.8759115 4.9335694 -3.9539775 4.6481427 -405.35488 0 4900 -405.35488 -405.35488 0.59944769 2.4169846 -5.495053 4.8764115 -405.35488 0 5000 -405.35488 -405.35488 -0.10184135 -6.7899464 1.191352 5.2930703 -405.35488 0 5100 -405.35488 -405.35488 4.4644265 4.1419044 5.1177412 4.1336338 -405.35488 0 5200 -405.35488 -405.35488 1.5136308 3.7114027 3.5594867 -2.729997 -405.35488 0 5300 -405.35489 -405.35489 -1.2333783 1.7564189 0.1911228 -5.6476766 -405.35489 0 5400 -405.35489 -405.35489 -0.94120145 -2.2487418 2.7168899 -3.2917525 -405.35489 0 5500 -405.35489 -405.35489 0.75938328 0.99260605 0.31472492 0.97081886 -405.35489 0 5600 -405.35489 -405.35489 -0.58964138 0.27860225 -1.7751697 -0.27235669 -405.35489 0 5700 -405.35489 -405.35489 -0.40504443 -0.29068218 -0.40094428 -0.52350683 -405.35489 0 5800 -405.35489 -405.35489 -0.14474752 -0.26771922 -0.24652085 0.079997506 -405.35489 0 5900 -405.35489 -405.35489 0.074919623 -0.027153503 -0.70603231 0.95794468 -405.35489 0 6000 -405.35489 -405.35489 -0.22807667 -0.24265875 -0.60699671 0.16542544 -405.35489 0 6100 -405.35489 -405.35489 0.039748315 -0.14349472 0.063790272 0.19894939 -405.35489 0 6200 -405.35489 -405.35489 0.04570262 -0.10014377 0.024030823 0.2132208 -405.35489 0 6300 -405.35489 -405.35489 -0.0019203071 0.0012451225 -0.0042913959 -0.002714648 -405.35489 0 6400 -405.35489 -405.35489 -0.0018291036 -0.0018897253 -0.001107164 -0.0024904215 -405.35489 0 6500 -405.35489 -405.35489 -0.00062718518 3.5597391e-05 -0.0028563216 0.00093916866 -405.35489 0 6600 -405.35489 -405.35489 -2.8510841e-06 -0.00010535169 9.7993425e-05 -1.1949902e-06 -405.35489 0 6700 -405.35489 -405.35489 -6.1651056e-06 7.2372775e-06 4.0684927e-06 -2.9801087e-05 -405.35489 0 6800 -405.35489 -405.35489 1.3597961e-06 1.2616976e-06 1.329871e-06 1.4878198e-06 -405.35489 0 6900 -405.35489 -405.35489 -1.8679401e-07 -1.4421771e-07 -2.5838023e-07 -1.577841e-07 -405.35489 0 6915 -405.35489 -405.35489 4.1814714e-07 7.5421843e-07 6.3342372e-08 4.368806e-07 -405.35489 0 Loop time of 77.6835 on 1 procs for 3573 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -403.80279897 -405.354887501 -405.354887501 Force two-norm initial, final = 15.1856 7.62022e-10 Force max component initial, final = 11.6862 6.41812e-10 Final line search alpha, max atom move = 1 6.41812e-10 Iterations, force evaluations = 3573 7140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.735 | 64.735 | 64.735 | 0.0 | 83.33 Neigh | 6.0246 | 6.0246 | 6.0246 | 0.0 | 7.76 Comm | 1.9264 | 1.9264 | 1.9264 | 0.0 | 2.48 Output | 0.022258 | 0.022258 | 0.022258 | 0.0 | 0.03 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.975 | | | 6.40 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7397 ave 7397 max 7397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43268 ave 43268 max 43268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43268 Ave neighs/atom = 373 Neighbor list builds = 727 Dangerous builds = 410 Displacing atoms ... WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 6915 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 6915 -405.34925 -405.34925 17.807309 4.7947146 -15.717855 64.345068 -405.34925 0 7000 -405.34925 -405.34925 1.6186983 1.1313191 4.9890015 -1.2642256 -405.34925 0 7100 -405.34925 -405.34925 -1.2104048 -0.5198887 1.3240592 -4.435385 -405.34925 0 7200 -405.34925 -405.34925 -1.3091509 -2.2413082 -2.2282842 0.54213969 -405.34925 0 7300 -405.34925 -405.34925 0.074265717 0.72883835 -0.1619673 -0.34407389 -405.34925 0 7400 -405.34925 -405.34925 0.04648233 -0.081027056 -0.073909666 0.29438371 -405.34925 0 7486 -405.34925 -405.34925 0.031870751 0.01797783 0.047259525 0.030374898 -405.34925 0 Loop time of 11.45 on 1 procs for 571 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.34924698 -405.349253983 -405.349253983 Force two-norm initial, final = 0.0568442 5.0927e-05 Force max component initial, final = 0.0549112 4.03315e-05 Final line search alpha, max atom move = 1 4.03315e-05 Iterations, force evaluations = 571 1142 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.469 | 10.469 | 10.469 | 0.0 | 91.44 Neigh | 0.0086963 | 0.0086963 | 0.0086963 | 0.0 | 0.08 Comm | 0.29282 | 0.29282 | 0.29282 | 0.0 | 2.56 Output | 0.00024533 | 0.00024533 | 0.00024533 | 0.0 | 0.00 Modify | 0.0013142 | 0.0013142 | 0.0013142 | 0.0 | 0.01 Other | | 0.6774 | | | 5.92 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7406 ave 7406 max 7406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43519 ave 43519 max 43519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43519 Ave neighs/atom = 375.164 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 : 7486 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 7486 -405.03807 -405.03807 558.50351 -4371.5046 3433.9167 2613.0984 -405.03807 0 7500 -405.06154 -405.06154 -100.32531 -42.367003 -209.69429 -48.914653 -405.06154 0 7600 -405.06483 -405.06483 -12.607278 -23.312398 -24.460757 9.9513218 -405.06483 0 7700 -405.06493 -405.06493 -8.0350681 -12.279032 -4.7202947 -7.1058773 -405.06493 0 7800 -405.06494 -405.06494 -0.69377515 -3.6891444 -1.9470684 3.5548873 -405.06494 0 7900 -405.06494 -405.06494 0.086897044 0.51813953 -0.30043895 0.042990552 -405.06494 0 8000 -405.06494 -405.06494 0.18426945 0.3023 0.14579759 0.10471076 -405.06494 0 8100 -405.06494 -405.06494 -0.079492692 -0.082973296 -0.077314603 -0.078190176 -405.06494 0 8200 -405.06494 -405.06494 -0.0024601533 0.002138096 -0.0099635751 0.00044501912 -405.06494 0 8300 -405.06494 -405.06494 3.9698841e-05 -0.00030152487 0.00028053921 0.00014008219 -405.06494 0 8400 -405.06494 -405.06494 6.3669841e-07 2.3410465e-06 -1.8930347e-06 1.4620833e-06 -405.06494 0 8500 -405.06494 -405.06494 4.7516643e-08 -3.2422305e-08 1.7420662e-07 7.6560803e-10 -405.06494 0 8593 -405.06494 -405.06494 -1.0578563e-09 -2.0410037e-10 3.2227385e-10 -3.2917423e-09 -405.06494 0 Loop time of 23.689 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 = -405.03807425 -405.064936172 -405.064936172 Force two-norm initial, final = 5.29808 3.6775e-12 Force max component initial, final = 3.73063 2.80782e-12 Final line search alpha, max atom move = 1 2.80782e-12 Iterations, force evaluations = 1107 2214 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.089 | 20.089 | 20.089 | 0.0 | 84.80 Neigh | 1.5905 | 1.5905 | 1.5905 | 0.0 | 6.71 Comm | 0.46315 | 0.46315 | 0.46315 | 0.0 | 1.96 Output | 0.00049019 | 0.00049019 | 0.00049019 | 0.0 | 0.00 Modify | 0.0024991 | 0.0024991 | 0.0024991 | 0.0 | 0.01 Other | | 1.543 | | | 6.51 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7411 ave 7411 max 7411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43551 ave 43551 max 43551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43551 Ave neighs/atom = 375.44 Neighbor list builds = 191 Dangerous builds = 113 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8593 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8593 -405.06478 -405.06478 0.2975293 -1.5683973 1.0810463 1.3799389 -405.06478 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: 7411 ave 7411 max 7411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43551 ave 43551 max 43551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43551 Ave neighs/atom = 375.44 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 8593 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8593 -405.06478 -405.06478 0.2975293 -1.5683973 1.0810463 1.3799389 -405.06478 0 8600 -405.06478 -405.06478 0.84951342 -0.61572873 2.0726629 1.0916061 -405.06478 0 8700 -405.06478 -405.06478 0.017975135 -0.067466366 -0.085082367 0.20647414 -405.06478 0 8800 -405.06478 -405.06478 -0.025294363 0.018755774 -0.1087035 0.014064637 -405.06478 0 8900 -405.06478 -405.06478 0.011523547 0.016198914 0.022159706 -0.0037879785 -405.06478 0 8908 -405.06478 -405.06478 0.0014810215 0.0017278196 0.0085445136 -0.0058292686 -405.06478 0 Loop time of 6.21241 on 1 procs for 315 steps with 116 atoms 99.7% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.064777348 -405.064777392 -405.064777392 Force two-norm initial, final = 0.00227749 1.17112e-05 Force max component initial, final = 0.001339 7.29475e-06 Final line search alpha, max atom move = 1 7.29475e-06 Iterations, force evaluations = 315 630 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6718 | 5.6718 | 5.6718 | 0.0 | 91.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10372 | 0.10372 | 0.10372 | 0.0 | 1.67 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.00 Modify | 0.00072265 | 0.00072265 | 0.00072265 | 0.0 | 0.01 Other | | 0.436 | | | 7.02 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7411 ave 7411 max 7411 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43551 ave 43551 max 43551 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43551 Ave neighs/atom = 375.44 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8908 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8908 -405.06473 -405.06473 0.086152516 -0.4353133 0.32669039 0.36708047 -405.06473 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: 7420 ave 7420 max 7420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43535 ave 43535 max 43535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43535 Ave neighs/atom = 375.302 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 : 8908 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8908 -405.06473 -405.06473 0.086152516 -0.4353133 0.32669039 0.36708047 -405.06473 0 8964 -405.06473 -405.06473 -0.080044775 -0.030059155 -0.11086068 -0.099214491 -405.06473 0 Loop time of 1.12364 on 1 procs for 56 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.064732291 -405.064732327 -405.064732327 Force two-norm initial, final = 0.00114643 0.000142846 Force max component initial, final = 0.000399382 9.46457e-05 Final line search alpha, max atom move = 1 9.46457e-05 Iterations, force evaluations = 56 112 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0046 | 1.0046 | 1.0046 | 0.0 | 89.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025021 | 0.025021 | 0.025021 | 0.0 | 2.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.00012517 | 0.00012517 | 0.00012517 | 0.0 | 0.01 Other | | 0.09389 | | | 8.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7420 ave 7420 max 7420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43535 ave 43535 max 43535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43535 Ave neighs/atom = 375.302 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 8964 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8964 -405.0648 -405.0648 -0.20827066 0.66430247 -0.55559644 -0.73351801 -405.0648 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: 7420 ave 7420 max 7420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43527 ave 43527 max 43527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43527 Ave neighs/atom = 375.233 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 : 8964 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 8964 -405.0648 -405.0648 -0.20827066 0.66430247 -0.55559644 -0.73351801 -405.0648 0 9000 -405.0648 -405.0648 0.048831479 0.075780641 -0.01013772 0.080851517 -405.0648 0 9100 -405.0648 -405.0648 0.00029819298 -0.00067309759 -0.012085172 0.013652849 -405.0648 0 9200 -405.0648 -405.0648 0.0045981996 0.0036620121 0.018876463 -0.0087438762 -405.0648 0 9300 -405.0648 -405.0648 -2.8159536e-05 -3.8977765e-05 -6.555218e-05 2.0051338e-05 -405.0648 0 9400 -405.0648 -405.0648 -8.0475228e-08 -6.757372e-08 -3.9797467e-08 -1.340545e-07 -405.0648 0 9482 -405.0648 -405.0648 -3.2124404e-08 -3.7927489e-08 -2.5190345e-08 -3.3255376e-08 -405.0648 0 Loop time of 10.2901 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 = -405.064800967 -405.064801011 -405.064801011 Force two-norm initial, final = 0.0014046 6.17258e-11 Force max component initial, final = 0.000626231 3.238e-11 Final line search alpha, max atom move = 1 3.238e-11 Iterations, force evaluations = 518 1036 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4487 | 9.4487 | 9.4487 | 0.0 | 91.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16162 | 0.16162 | 0.16162 | 0.0 | 1.57 Output | 0.00027728 | 0.00027728 | 0.00027728 | 0.0 | 0.00 Modify | 0.017518 | 0.017518 | 0.017518 | 0.0 | 0.17 Other | | 0.6619 | | | 6.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7420 ave 7420 max 7420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43527 ave 43527 max 43527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43527 Ave neighs/atom = 375.233 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9482 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9482 -405.06475 -405.06475 0.090773749 -0.48888199 0.31793028 0.44327295 -405.06475 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: 7420 ave 7420 max 7420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43535 ave 43535 max 43535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43535 Ave neighs/atom = 375.302 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 : 9482 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9482 -405.06475 -405.06475 0.090773749 -0.48888199 0.31793028 0.44327295 -405.06475 0 9500 -405.06475 -405.06475 -0.022021568 -0.01707852 -0.0087093337 -0.040276852 -405.06475 0 9600 -405.06475 -405.06475 -0.021047414 -0.061918949 -0.0096184017 0.0083951079 -405.06475 0 9700 -405.06475 -405.06475 -4.0210411e-06 -7.7796492e-06 -5.2643715e-07 -3.7570369e-06 -405.06475 0 9800 -405.06475 -405.06475 -6.4536007e-06 -7.7505697e-06 -1.1163768e-05 -4.4646425e-07 -405.06475 0 9900 -405.06475 -405.06475 -9.6374611e-09 -1.1092761e-08 -6.6834264e-09 -1.1136196e-08 -405.06475 0 9952 -405.06475 -405.06475 4.1593182e-09 7.0983734e-09 -2.3387832e-09 7.7183644e-09 -405.06475 0 Loop time of 9.30481 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 = -405.064752443 -405.064752453 -405.064752453 Force two-norm initial, final = 0.000808605 9.60919e-12 Force max component initial, final = 0.000417376 6.58944e-12 Final line search alpha, max atom move = 1 6.58944e-12 Iterations, force evaluations = 470 940 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4131 | 8.4131 | 8.4131 | 0.0 | 90.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19857 | 0.19857 | 0.19857 | 0.0 | 2.13 Output | 0.00026393 | 0.00026393 | 0.00026393 | 0.0 | 0.00 Modify | 0.0010905 | 0.0010905 | 0.0010905 | 0.0 | 0.01 Other | | 0.6918 | | | 7.43 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7420 ave 7420 max 7420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43535 ave 43535 max 43535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43535 Ave neighs/atom = 375.302 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 9952 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9952 -405.06473 -405.06473 0.037551087 -0.20602798 0.12720399 0.19147725 -405.06473 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: 7420 ave 7420 max 7420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43535 ave 43535 max 43535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43535 Ave neighs/atom = 375.302 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 : 9952 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 9952 -405.06473 -405.06473 0.037551087 -0.20602798 0.12720399 0.19147725 -405.06473 0 10000 -405.06473 -405.06473 0.0032400539 0.025495648 0.01620552 -0.031981006 -405.06473 0 10100 -405.06473 -405.06473 -2.4523144e-05 0.00029089853 -0.00013221094 -0.00023225702 -405.06473 0 10200 -405.06473 -405.06473 -2.486998e-06 -4.6279123e-06 2.1694462e-05 -2.4527543e-05 -405.06473 0 10300 -405.06473 -405.06473 -3.2439396e-08 -1.871763e-08 -5.9287175e-08 -1.9313383e-08 -405.06473 0 10400 -405.06473 -405.06473 2.1964254e-08 -1.4707265e-08 3.2669195e-08 4.7930831e-08 -405.06473 0 10448 -405.06473 -405.06473 4.6049542e-09 -2.1948875e-09 6.1418371e-09 9.8679128e-09 -405.06473 0 Loop time of 9.82569 on 1 procs for 496 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.06473232 -405.06473233 -405.06473233 Force two-norm initial, final = 0.000565554 1.4382e-11 Force max component initial, final = 0.000197245 8.42459e-12 Final line search alpha, max atom move = 1 8.42459e-12 Iterations, force evaluations = 496 992 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.844 | 8.844 | 8.844 | 0.0 | 90.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32712 | 0.32712 | 0.32712 | 0.0 | 3.33 Output | 0.00023484 | 0.00023484 | 0.00023484 | 0.0 | 0.00 Modify | 0.0011442 | 0.0011442 | 0.0011442 | 0.0 | 0.01 Other | | 0.6532 | | | 6.65 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7420 ave 7420 max 7420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43535 ave 43535 max 43535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43535 Ave neighs/atom = 375.302 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10448 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10448 -405.06474 -405.06474 -0.015676898 0.076835675 -0.063523639 -0.060342729 -405.06474 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: 7420 ave 7420 max 7420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43535 ave 43535 max 43535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43535 Ave neighs/atom = 375.302 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 : 10448 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10448 -405.06474 -405.06474 -0.015676898 0.076835675 -0.063523639 -0.060342729 -405.06474 0 10500 -405.06474 -405.06474 -0.011780941 0.018231804 -0.072171136 0.018596509 -405.06474 0 10600 -405.06474 -405.06474 -0.0080654146 0.0095315784 -0.017182791 -0.016545031 -405.06474 0 10700 -405.06474 -405.06474 -0.0051525225 -0.0059175078 -0.021338234 0.011798174 -405.06474 0 10740 -405.06474 -405.06474 -0.02307032 -0.010941294 -0.020991356 -0.03727831 -405.06474 0 Loop time of 5.81924 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 = -405.064740633 -405.064740643 -405.064740643 Force two-norm initial, final = 0.000508203 4.00171e-05 Force max component initial, final = 0.000187269 3.18258e-05 Final line search alpha, max atom move = 1 3.18258e-05 Iterations, force evaluations = 292 584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2712 | 5.2712 | 5.2712 | 0.0 | 90.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09835 | 0.09835 | 0.09835 | 0.0 | 1.69 Output | 0.020536 | 0.020536 | 0.020536 | 0.0 | 0.35 Modify | 0.00066757 | 0.00066757 | 0.00066757 | 0.0 | 0.01 Other | | 0.4285 | | | 7.36 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7420 ave 7420 max 7420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43535 ave 43535 max 43535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43535 Ave neighs/atom = 375.302 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 10740 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10740 -405.06473 -405.06473 -0.0085669441 -0.084780357 0.034657437 0.024422087 -405.06473 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: 7420 ave 7420 max 7420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43535 ave 43535 max 43535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43535 Ave neighs/atom = 375.302 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 : 10740 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 10740 -405.06473 -405.06473 -0.0085669441 -0.084780357 0.034657437 0.024422087 -405.06473 0 10800 -405.06473 -405.06473 -0.023351157 -0.0082809273 -0.052234583 -0.0095379604 -405.06473 0 10900 -405.06473 -405.06473 -0.0041479035 -0.00096383146 0.0059353378 -0.017415217 -405.06473 0 11000 -405.06473 -405.06473 2.8782932e-05 -0.00015395957 -0.0012583209 0.0014986293 -405.06473 0 11100 -405.06473 -405.06473 -1.5656583e-05 -1.5819113e-05 -1.5857421e-05 -1.5293216e-05 -405.06473 0 11200 -405.06473 -405.06473 1.6838508e-08 2.653982e-08 1.11279e-08 1.2847805e-08 -405.06473 0 11300 -405.06473 -405.06473 8.8747765e-09 5.3834751e-09 3.3074605e-09 1.7933394e-08 -405.06473 0 11371 -405.06473 -405.06473 -1.2189522e-11 -5.1812908e-09 -1.573956e-10 5.3021179e-09 -405.06473 0 Loop time of 12.514 on 1 procs for 631 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.064732929 -405.064732932 -405.064732932 Force two-norm initial, final = 0.000264128 6.77754e-12 Force max component initial, final = 9.75252e-05 4.52661e-12 Final line search alpha, max atom move = 1 4.52661e-12 Iterations, force evaluations = 631 1262 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.397 | 11.397 | 11.397 | 0.0 | 91.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24065 | 0.24065 | 0.24065 | 0.0 | 1.92 Output | 0.00027895 | 0.00027895 | 0.00027895 | 0.0 | 0.00 Modify | 0.038118 | 0.038118 | 0.038118 | 0.0 | 0.30 Other | | 0.8379 | | | 6.70 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7420 ave 7420 max 7420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43535 ave 43535 max 43535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43535 Ave neighs/atom = 375.302 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11371 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11371 -405.06473 -405.06473 0.0011963318 -0.003123181 0.0079669622 -0.0012547859 -405.06473 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: 7420 ave 7420 max 7420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43535 ave 43535 max 43535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43535 Ave neighs/atom = 375.302 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 : 11371 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11371 -405.06473 -405.06473 0.0011963318 -0.003123181 0.0079669622 -0.0012547859 -405.06473 0 11400 -405.06473 -405.06473 -0.0072141081 -0.012001459 -0.0025632498 -0.007077615 -405.06473 0 11500 -405.06473 -405.06473 -0.010450394 -0.019868281 -0.0017717304 -0.0097111693 -405.06473 0 11600 -405.06473 -405.06473 0.00016965347 -0.00045468396 5.0972779e-05 0.0009126716 -405.06473 0 11666 -405.06473 -405.06473 -0.0002063623 -0.00030482307 -4.2586246e-05 -0.0002716776 -405.06473 0 Loop time of 5.81066 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 = -405.064732327 -405.06473233 -405.06473233 Force two-norm initial, final = 0.000249064 3.51558e-07 Force max component initial, final = 9.04541e-05 2.60238e-07 Final line search alpha, max atom move = 1 2.60238e-07 Iterations, force evaluations = 295 589 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2145 | 5.2145 | 5.2145 | 0.0 | 89.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10227 | 0.10227 | 0.10227 | 0.0 | 1.76 Output | 0.00012708 | 0.00012708 | 0.00012708 | 0.0 | 0.00 Modify | 0.016967 | 0.016967 | 0.016967 | 0.0 | 0.29 Other | | 0.4768 | | | 8.20 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7420 ave 7420 max 7420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43535 ave 43535 max 43535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43535 Ave neighs/atom = 375.302 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 11666 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11666 -405.06474 -405.06474 -0.012317099 0.067287924 -0.039757424 -0.064481798 -405.06474 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: 7420 ave 7420 max 7420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43535 ave 43535 max 43535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43535 Ave neighs/atom = 375.302 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 : 11666 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 11666 -405.06474 -405.06474 -0.012317099 0.067287924 -0.039757424 -0.064481798 -405.06474 0 11700 -405.06474 -405.06474 0.029540913 0.026594529 0.045126616 0.016901593 -405.06474 0 11800 -405.06474 -405.06474 -0.00045064269 5.4260682e-05 -0.0020145339 0.00060834516 -405.06474 0 11900 -405.06474 -405.06474 3.891428e-07 1.3670345e-05 3.7956048e-05 -5.0458965e-05 -405.06474 0 12000 -405.06474 -405.06474 7.5016561e-08 1.9608068e-07 -4.041819e-07 4.3315091e-07 -405.06474 0 12083 -405.06474 -405.06474 -9.089521e-09 2.4814739e-08 -2.5821101e-08 -2.6262202e-08 -405.06474 0 Loop time of 8.26742 on 1 procs for 417 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.064738834 -405.064738837 -405.064738837 Force two-norm initial, final = 0.000264034 4.80712e-11 Force max component initial, final = 9.54314e-05 2.2421e-11 Final line search alpha, max atom move = 1 2.2421e-11 Iterations, force evaluations = 417 834 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4537 | 7.4537 | 7.4537 | 0.0 | 90.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13685 | 0.13685 | 0.13685 | 0.0 | 1.66 Output | 0.020619 | 0.020619 | 0.020619 | 0.0 | 0.25 Modify | 0.037636 | 0.037636 | 0.037636 | 0.0 | 0.46 Other | | 0.6187 | | | 7.48 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7420 ave 7420 max 7420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43535 ave 43535 max 43535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43535 Ave neighs/atom = 375.302 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12083 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12083 -405.06473 -405.06473 0.0077215934 -0.042651708 0.025829179 0.039987309 -405.06473 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: 7420 ave 7420 max 7420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43535 ave 43535 max 43535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43535 Ave neighs/atom = 375.302 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 : 12083 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12083 -405.06473 -405.06473 0.0077215934 -0.042651708 0.025829179 0.039987309 -405.06473 0 12100 -405.06473 -405.06473 -0.047702591 -0.087502338 0.037980454 -0.09358589 -405.06473 0 12200 -405.06473 -405.06473 0.0010201236 0.00088490614 -0.0012466319 0.0034220967 -405.06473 0 12300 -405.06473 -405.06473 -3.2139452e-08 1.4352043e-07 3.8070274e-07 -6.2064152e-07 -405.06473 0 12400 -405.06473 -405.06473 -1.1094442e-08 1.2465257e-08 -3.7355373e-08 -8.3932109e-09 -405.06473 0 12430 -405.06473 -405.06473 -3.5861359e-08 -1.177034e-07 1.7473528e-08 -7.3542047e-09 -405.06473 0 Loop time of 6.91289 on 1 procs for 347 steps with 116 atoms 99.8% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.064734694 -405.064734695 -405.064734695 Force two-norm initial, final = 0.000136294 1.13773e-10 Force max component initial, final = 4.85132e-05 1.00488e-10 Final line search alpha, max atom move = 1 1.00488e-10 Iterations, force evaluations = 347 694 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4176 | 6.4176 | 6.4176 | 0.0 | 92.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13946 | 0.13946 | 0.13946 | 0.0 | 2.02 Output | 0.00018501 | 0.00018501 | 0.00018501 | 0.0 | 0.00 Modify | 0.021228 | 0.021228 | 0.021228 | 0.0 | 0.31 Other | | 0.3344 | | | 4.84 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7420 ave 7420 max 7420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43535 ave 43535 max 43535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43535 Ave neighs/atom = 375.302 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12430 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12430 -405.06473 -405.06473 0.004394824 -0.024972893 0.013908757 0.024248608 -405.06473 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: 7420 ave 7420 max 7420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43535 ave 43535 max 43535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43535 Ave neighs/atom = 375.302 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 : 12430 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12430 -405.06473 -405.06473 0.004394824 -0.024972893 0.013908757 0.024248608 -405.06473 0 12500 -405.06473 -405.06473 -0.016910602 -0.023752356 -0.00078637887 -0.026193072 -405.06473 0 12600 -405.06473 -405.06473 -0.00011243843 -0.00011627239 -3.4273366e-05 -0.00018676953 -405.06473 0 12693 -405.06473 -405.06473 -1.6183331e-09 2.0420465e-09 1.7343974e-08 -2.424102e-08 -405.06473 0 Loop time of 5.24341 on 1 procs for 263 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.064732329 -405.06473233 -405.06473233 Force two-norm initial, final = 0.00012865 4.09423e-11 Force max component initial, final = 4.69199e-05 2.06954e-11 Final line search alpha, max atom move = 1 2.06954e-11 Iterations, force evaluations = 263 526 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7739 | 4.7739 | 4.7739 | 0.0 | 91.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20142 | 0.20142 | 0.20142 | 0.0 | 3.84 Output | 0.0001049 | 0.0001049 | 0.0001049 | 0.0 | 0.00 Modify | 0.00066328 | 0.00066328 | 0.00066328 | 0.0 | 0.01 Other | | 0.2673 | | | 5.10 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7420 ave 7420 max 7420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43535 ave 43535 max 43535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43535 Ave neighs/atom = 375.302 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 12693 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12693 -405.06473 -405.06473 0.0010680745 -0.0072937357 0.0019882752 0.0085096838 -405.06473 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: 7420 ave 7420 max 7420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43535 ave 43535 max 43535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43535 Ave neighs/atom = 375.302 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 : 12693 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 12693 -405.06473 -405.06473 0.0010680745 -0.0072937357 0.0019882752 0.0085096838 -405.06473 0 12700 -405.06473 -405.06473 -0.0060923113 -0.0049739833 0.0051188354 -0.018421786 -405.06473 0 12800 -405.06473 -405.06473 0.00014243851 0.00021724369 0.00012859763 8.1474207e-05 -405.06473 0 12900 -405.06473 -405.06473 -1.7116403e-06 -9.0459542e-06 3.1147913e-06 7.9624195e-07 -405.06473 0 13000 -405.06473 -405.06473 -5.636082e-09 -3.9915176e-09 -1.3018238e-08 1.0150933e-10 -405.06473 0 13027 -405.06473 -405.06473 1.4943183e-08 1.1102472e-08 -2.010058e-09 3.5737136e-08 -405.06473 0 Loop time of 6.64653 on 1 procs for 334 steps with 116 atoms 99.6% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.064731741 -405.064731742 -405.064731742 Force two-norm initial, final = 0.000124858 3.23533e-11 Force max component initial, final = 4.53262e-05 3.05101e-11 Final line search alpha, max atom move = 1 3.05101e-11 Iterations, force evaluations = 334 668 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0606 | 6.0606 | 6.0606 | 0.0 | 91.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16307 | 0.16307 | 0.16307 | 0.0 | 2.45 Output | 0.00020957 | 0.00020957 | 0.00020957 | 0.0 | 0.00 Modify | 0.00084329 | 0.00084329 | 0.00084329 | 0.0 | 0.01 Other | | 0.4218 | | | 6.35 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7420 ave 7420 max 7420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43535 ave 43535 max 43535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43535 Ave neighs/atom = 375.302 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13027 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13027 -405.06473 -405.06473 -0.0022586999 0.010385317 -0.009932221 -0.0072291959 -405.06473 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: 7420 ave 7420 max 7420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43535 ave 43535 max 43535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43535 Ave neighs/atom = 375.302 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 : 13027 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13027 -405.06473 -405.06473 -0.0022586999 0.010385317 -0.009932221 -0.0072291959 -405.06473 0 13100 -405.06473 -405.06473 0.00020586564 -0.0029593202 -0.00013877051 0.0037156876 -405.06473 0 13192 -405.06473 -405.06473 6.3106642e-07 5.8172342e-06 2.8129722e-05 -3.2053757e-05 -405.06473 0 Loop time of 3.30244 on 1 procs for 165 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.064732931 -405.064732932 -405.064732932 Force two-norm initial, final = 0.00012527 4.05592e-08 Force max component initial, final = 4.60224e-05 2.73654e-08 Final line search alpha, max atom move = 1 2.73654e-08 Iterations, force evaluations = 165 330 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9774 | 2.9774 | 2.9774 | 0.0 | 90.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11606 | 0.11606 | 0.11606 | 0.0 | 3.51 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.00040364 | 0.00040364 | 0.00040364 | 0.0 | 0.01 Other | | 0.2085 | | | 6.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7420 ave 7420 max 7420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43535 ave 43535 max 43535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43535 Ave neighs/atom = 375.302 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13192 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13192 -405.06473 -405.06473 0.0015465487 -0.0074006677 0.0064871753 0.0055531386 -405.06473 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: 7420 ave 7420 max 7420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43535 ave 43535 max 43535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43535 Ave neighs/atom = 375.302 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 : 13192 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13192 -405.06473 -405.06473 0.0015465487 -0.0074006677 0.0064871753 0.0055531386 -405.06473 0 13200 -405.06473 -405.06473 -0.005184631 0.0015190896 0.059301043 -0.076374025 -405.06473 0 13297 -405.06473 -405.06473 0.00013415677 0.00012656656 0.00012280667 0.00015309709 -405.06473 0 Loop time of 2.11373 on 1 procs for 105 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.064732114 -405.064732115 -405.064732115 Force two-norm initial, final = 6.30161e-05 2.00978e-07 Force max component initial, final = 2.32104e-05 1.30704e-07 Final line search alpha, max atom move = 1 1.30704e-07 Iterations, force evaluations = 105 210 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9052 | 1.9052 | 1.9052 | 0.0 | 90.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049783 | 0.049783 | 0.049783 | 0.0 | 2.36 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.00024867 | 0.00024867 | 0.00024867 | 0.0 | 0.01 Other | | 0.1584 | | | 7.49 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7420 ave 7420 max 7420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43535 ave 43535 max 43535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43535 Ave neighs/atom = 375.302 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13297 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13297 -405.06473 -405.06473 0.00084837772 -0.0028601601 0.0036017331 0.0018035601 -405.06473 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: 7420 ave 7420 max 7420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43535 ave 43535 max 43535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43535 Ave neighs/atom = 375.302 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 : 13297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13297 -405.06473 -405.06473 0.00084837772 -0.0028601601 0.0036017331 0.0018035601 -405.06473 0 13300 -405.06473 -405.06473 -0.0032910746 -0.010526126 -0.012378168 0.01303107 -405.06473 0 13400 -405.06473 -405.06473 -3.5302657e-06 -4.1645989e-05 -4.9643564e-05 8.0698756e-05 -405.06473 0 13500 -405.06473 -405.06473 -1.2620538e-07 -4.470803e-07 -2.0324694e-08 8.8788858e-08 -405.06473 0 13587 -405.06473 -405.06473 1.3366077e-09 -8.2973603e-10 1.935006e-09 2.9045531e-09 -405.06473 0 Loop time of 5.79145 on 1 procs for 290 steps with 116 atoms 99.9% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.064731742 -405.064731742 -405.064731742 Force two-norm initial, final = 6.23874e-05 5.10239e-12 Force max component initial, final = 2.28116e-05 2.47972e-12 Final line search alpha, max atom move = 1 2.47972e-12 Iterations, force evaluations = 290 580 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3341 | 5.3341 | 5.3341 | 0.0 | 92.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14275 | 0.14275 | 0.14275 | 0.0 | 2.46 Output | 0.00017381 | 0.00017381 | 0.00017381 | 0.0 | 0.00 Modify | 0.00069809 | 0.00069809 | 0.00069809 | 0.0 | 0.01 Other | | 0.3137 | | | 5.42 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7420 ave 7420 max 7420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43535 ave 43535 max 43535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43535 Ave neighs/atom = 375.302 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13587 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13587 -405.06473 -405.06473 -0.00011747588 0.0014330362 0.00049880783 -0.0022842717 -405.06473 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: 7420 ave 7420 max 7420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43535 ave 43535 max 43535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43535 Ave neighs/atom = 375.302 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 : 13587 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13587 -405.06473 -405.06473 -0.00011747588 0.0014330362 0.00049880783 -0.0022842717 -405.06473 0 13600 -405.06473 -405.06473 0.0004683762 -0.00035100098 0.0010172262 0.00073890337 -405.06473 0 13691 -405.06473 -405.06473 -1.7072665e-06 -1.4243619e-05 -1.4022088e-05 2.3143907e-05 -405.06473 0 Loop time of 2.09904 on 1 procs for 104 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.064731813 -405.064731814 -405.064731814 Force two-norm initial, final = 6.22807e-05 4.71945e-08 Force max component initial, final = 2.24635e-05 1.97588e-08 Final line search alpha, max atom move = 1 1.97588e-08 Iterations, force evaluations = 104 208 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9316 | 1.9316 | 1.9316 | 0.0 | 92.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062037 | 0.062037 | 0.062037 | 0.0 | 2.96 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.00023317 | 0.00023317 | 0.00023317 | 0.0 | 0.01 Other | | 0.1051 | | | 5.01 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7420 ave 7420 max 7420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43535 ave 43535 max 43535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43535 Ave neighs/atom = 375.302 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13691 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13691 -405.06473 -405.06473 0.00016117164 -0.0012842209 0.00010980901 0.0016579268 -405.06473 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: 7420 ave 7420 max 7420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43535 ave 43535 max 43535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43535 Ave neighs/atom = 375.302 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 : 13691 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13691 -405.06473 -405.06473 0.00016117164 -0.0012842209 0.00010980901 0.0016579268 -405.06473 0 13700 -405.06473 -405.06473 -0.00023275706 0.0021371247 -0.0038517872 0.0010163914 -405.06473 0 13800 -405.06473 -405.06473 -1.1851143e-06 -3.7113248e-06 -3.0554299e-06 3.2114116e-06 -405.06473 0 13824 -405.06473 -405.06473 4.6908996e-07 5.6181474e-07 5.4640623e-07 2.9904891e-07 -405.06473 0 Loop time of 2.66721 on 1 procs for 133 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.064731722 -405.064731722 -405.064731722 Force two-norm initial, final = 3.11754e-05 7.34633e-10 Force max component initial, final = 1.12808e-05 4.79641e-10 Final line search alpha, max atom move = 1 4.79641e-10 Iterations, force evaluations = 133 266 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4417 | 2.4417 | 2.4417 | 0.0 | 91.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031791 | 0.031791 | 0.031791 | 0.0 | 1.19 Output | 0.00010395 | 0.00010395 | 0.00010395 | 0.0 | 0.00 Modify | 0.00032663 | 0.00032663 | 0.00032663 | 0.0 | 0.01 Other | | 0.1933 | | | 7.25 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7420 ave 7420 max 7420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43535 ave 43535 max 43535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43535 Ave neighs/atom = 375.302 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13824 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13824 -405.06473 -405.06473 -4.4576529e-05 -0.00016447371 -0.00062065271 0.00065139683 -405.06473 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: 7420 ave 7420 max 7420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43535 ave 43535 max 43535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43535 Ave neighs/atom = 375.302 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 : 13824 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13824 -405.06473 -405.06473 -4.4576529e-05 -0.00016447371 -0.00062065271 0.00065139683 -405.06473 0 13840 -405.06473 -405.06473 -0.0012259898 -0.0016051465 -0.0014693742 -0.0006034487 -405.06473 0 Loop time of 0.329708 on 1 procs for 16 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 = -405.064731742 -405.064731742 -405.064731742 Force two-norm initial, final = 3.11282e-05 3.47068e-06 Force max component initial, final = 1.12567e-05 1.37037e-06 Final line search alpha, max atom move = 1 1.37037e-06 Iterations, force evaluations = 16 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28377 | 0.28377 | 0.28377 | 0.0 | 86.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021794 | 0.021794 | 0.021794 | 0.0 | 6.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 3.4332e-05 | 3.4332e-05 | 3.4332e-05 | 0.0 | 0.01 Other | | 0.02411 | | | 7.31 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7420 ave 7420 max 7420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43535 ave 43535 max 43535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43535 Ave neighs/atom = 375.302 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 13840 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13840 -405.06473 -405.06473 -0.001177438 -0.0016609588 -0.0010654912 -0.00080586395 -405.06473 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: 7420 ave 7420 max 7420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43535 ave 43535 max 43535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43535 Ave neighs/atom = 375.302 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 : 13840 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 13840 -405.06473 -405.06473 -0.001177438 -0.0016609588 -0.0010654912 -0.00080586395 -405.06473 0 13900 -405.06473 -405.06473 -9.8989387e-08 2.0453547e-06 1.5106772e-06 -3.8530001e-06 -405.06473 0 14000 -405.06473 -405.06473 1.167352e-08 -2.7331677e-08 5.961523e-08 2.7370064e-09 -405.06473 0 14100 -405.06473 -405.06473 1.4196073e-09 -3.0590883e-09 2.9457645e-09 4.3721456e-09 -405.06473 0 14193 -405.06473 -405.06473 -7.3120799e-09 -2.3290066e-09 -1.4475205e-08 -5.132028e-09 -405.06473 0 Loop time of 7.05239 on 1 procs for 353 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.064731718 -405.064731718 -405.064731718 Force two-norm initial, final = 1.58635e-05 1.34e-11 Force max component initial, final = 5.61716e-06 1.2358e-11 Final line search alpha, max atom move = 1 1.2358e-11 Iterations, force evaluations = 353 706 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3907 | 6.3907 | 6.3907 | 0.0 | 90.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2505 | 0.2505 | 0.2505 | 0.0 | 3.55 Output | 0.00015306 | 0.00015306 | 0.00015306 | 0.0 | 0.00 Modify | 0.00085521 | 0.00085521 | 0.00085521 | 0.0 | 0.01 Other | | 0.4102 | | | 5.82 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7420 ave 7420 max 7420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43535 ave 43535 max 43535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43535 Ave neighs/atom = 375.302 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14193 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14193 -405.06473 -405.06473 -3.4305411e-06 0.00022038621 0.00021763611 -0.00044831395 -405.06473 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: 7420 ave 7420 max 7420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43535 ave 43535 max 43535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43535 Ave neighs/atom = 375.302 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 : 14193 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14193 -405.06473 -405.06473 -3.4305411e-06 0.00022038621 0.00021763611 -0.00044831395 -405.06473 0 14200 -405.06473 -405.06473 -0.003878838 -0.013616153 -0.0093957178 0.011375357 -405.06473 0 14300 -405.06473 -405.06473 -1.1376437e-07 -8.9438564e-07 -1.0985316e-06 1.6516242e-06 -405.06473 0 14386 -405.06473 -405.06473 7.3464492e-09 2.1464544e-09 8.9118923e-09 1.0981001e-08 -405.06473 0 Loop time of 3.86625 on 1 procs for 193 steps with 116 atoms 100.0% CPU use with 1 MPI tasks x no OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -405.064731722 -405.064731722 -405.064731722 Force two-norm initial, final = 1.55661e-05 1.72613e-11 Force max component initial, final = 5.61591e-06 9.37488e-12 Final line search alpha, max atom move = 1 9.37488e-12 Iterations, force evaluations = 193 386 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5036 | 3.5036 | 3.5036 | 0.0 | 90.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1102 | 0.1102 | 0.1102 | 0.0 | 2.85 Output | 7.6771e-05 | 7.6771e-05 | 7.6771e-05 | 0.0 | 0.00 Modify | 0.00042391 | 0.00042391 | 0.00042391 | 0.0 | 0.01 Other | | 0.252 | | | 6.52 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7420 ave 7420 max 7420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43535 ave 43535 max 43535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43535 Ave neighs/atom = 375.302 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14386 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14386 -405.06473 -405.06473 8.2276874e-06 -0.00014478317 -8.5488938e-05 0.00025495517 -405.06473 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: 7420 ave 7420 max 7420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43535 ave 43535 max 43535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43535 Ave neighs/atom = 375.302 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 : 14386 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14386 -405.06473 -405.06473 8.2276874e-06 -0.00014478317 -8.5488938e-05 0.00025495517 -405.06473 0 14400 -405.06473 -405.06473 4.4579558e-06 0.0010789272 -0.00098351557 -8.2037767e-05 -405.06473 0 14420 -405.06473 -405.06473 4.4159505e-06 0.00018603048 0.00017908166 -0.00035186429 -405.06473 0 Loop time of 0.682077 on 1 procs for 34 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 = -405.064731717 -405.064731717 -405.064731717 Force two-norm initial, final = 7.78395e-06 4.12652e-07 Force max component initial, final = 2.80484e-06 3.00399e-07 Final line search alpha, max atom move = 0.5 1.502e-07 Iterations, force evaluations = 34 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63037 | 0.63037 | 0.63037 | 0.0 | 92.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023416 | 0.023416 | 0.023416 | 0.0 | 3.43 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.01 Modify | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.01 Other | | 0.02816 | | | 4.13 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7420 ave 7420 max 7420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43535 ave 43535 max 43535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43535 Ave neighs/atom = 375.302 Neighbor list builds = 0 Dangerous builds = 0 Displacing atoms ... Setting up Verlet run ... Unit style : metal Current step : 14420 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.443 | 3.443 | 3.443 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14420 -405.06473 -405.06473 -3.584916e-07 0.00011030213 4.702056e-05 -0.00015839816 -405.06473 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: 7420 ave 7420 max 7420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43535 ave 43535 max 43535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43535 Ave neighs/atom = 375.302 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 : 14420 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.568 | 4.568 | 4.568 Mbytes Step PotEng c_eatoms Press Pxx Pyy Pzz PotEng Temp 14420 -405.06473 -405.06473 -3.584916e-07 0.00011030213 4.702056e-05 -0.00015839816 -405.06473 0 14454 -405.06473 -405.06473 -2.4503702e-06 -7.8931705e-06 -1.8406429e-07 7.2612415e-07 -405.06473 0 Loop time of 0.683441 on 1 procs for 34 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 = -405.064731718 -405.064731718 -405.064731718 Force two-norm initial, final = 7.78342e-06 3.75917e-07 Force max component initial, final = 2.8113e-06 1.28212e-07 Final line search alpha, max atom move = 0.5 6.41058e-08 Iterations, force evaluations = 34 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57897 | 0.57897 | 0.57897 | 0.0 | 84.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023316 | 0.023316 | 0.023316 | 0.0 | 3.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 8.2254e-05 | 8.2254e-05 | 8.2254e-05 | 0.0 | 0.01 Other | | 0.08108 | | | 11.86 Nlocal: 116 ave 116 max 116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7420 ave 7420 max 7420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43535 ave 43535 max 43535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43535 Ave neighs/atom = 375.302 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:05:10 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 ***********************************************************